Fluorescent x-ray computed tomography to visualize specific material distribution

NASA Astrophysics Data System (ADS)

Takeda, Tohoru; Yuasa, Tetsuya; Hoshino, Atsunori; Akiba, Masahiro; Uchida, Akira; Kazama, Masahiro; Hyodo, Kazuyuki; Dilmanian, F. Avraham; Akatsuka, Takao; Itai, Yuji

1997-10-01

Fluorescent x-ray computed tomography (FXCT) is being developed to detect non-radioactive contrast materials in living specimens. The FXCT systems consists of a silicon channel cut monochromator, an x-ray slit and a collimator for detection, a scanning table for the target organ and an x-ray detector for fluorescent x-ray and transmission x-ray. To reduce Compton scattering overlapped on the K(alpha) line, incident monochromatic x-ray was set at 37 keV. At 37 keV Monte Carlo simulation showed almost complete separation between Compton scattering and the K(alpha) line. Actual experiments revealed small contamination of Compton scattering on the K(alpha) line. A clear FXCT image of a phantom was obtained. Using this system the minimal detectable dose of iodine was 30 ng in a volume of 1 mm3, and a linear relationship was demonstrated between photon counts of fluorescent x-rays and the concentration of iodine contrast material. The use of high incident x-ray energy allows an increase in the signal to noise ratio by reducing the Compton scattering on the K(alpha) line.

Enhanced coherent Thomson scattering in the few-cycle regime.

PubMed

Hu, Ke; Wu, Hui-Chun

2016-10-01

We study x-ray production by coherent nonlinear Thomson scattering of few-cycle laser pulses from relativistic electron sheets. For an electron sheet thicker than the wavelength of the x-ray, the scattering efficiency is found to increase by two orders of magnitude for single-cycle laser pulses, as compared with longer pulses. This enhancement is attributed to the suppression of the destructive interference during the scattering process, as well as the frequency downshift related to the ultrabroad spectra of single-cycle pulses. The x-ray amplitude in this nonadiabatic regime is calculated and agrees with that from the particle-in-cell simulation. These results can be useful for designing more intense, shorter attosecond x-ray sources.

Diffraction based method to reconstruct the spectrum of the Thomson scattering x-ray source

NASA Astrophysics Data System (ADS)

Chi, Zhijun; Yan, Lixin; Zhang, Zhen; Zhou, Zheng; Zheng, Lianmin; Wang, Dong; Tian, Qili; Wang, Wei; Nie, Zan; Zhang, Jie; Du, Yingchao; Hua, Jianfei; Shi, Jiaru; Pai, Chihao; Lu, Wei; Huang, Wenhui; Chen, Huaibi; Tang, Chuanxiang

2017-04-01

As Thomson scattering x-ray sources based on the collision of intense laser and relativistic electrons have drawn much attention in various scientific fields, there is an increasing demand for the effective methods to reconstruct the spectrum information of the ultra-short and high-intensity x-ray pulses. In this paper, a precise spectrum measurement method for the Thomson scattering x-ray sources was proposed with the diffraction of a Highly Oriented Pyrolytic Graphite (HOPG) crystal and was demonstrated at the Tsinghua Thomson scattering X-ray source. The x-ray pulse is diffracted by a 15 mm (L) ×15 mm (H)× 1 mm (D) HOPG crystal with 1° mosaic spread. By analyzing the diffraction pattern, both x-ray peak energies and energy spectral bandwidths at different polar angles can be reconstructed, which agree well with the theoretical value and simulation. The higher integral reflectivity of the HOPG crystal makes this method possible for single-shot measurement.

Diffraction based method to reconstruct the spectrum of the Thomson scattering x-ray source.

PubMed

Chi, Zhijun; Yan, Lixin; Zhang, Zhen; Zhou, Zheng; Zheng, Lianmin; Wang, Dong; Tian, Qili; Wang, Wei; Nie, Zan; Zhang, Jie; Du, Yingchao; Hua, Jianfei; Shi, Jiaru; Pai, Chihao; Lu, Wei; Huang, Wenhui; Chen, Huaibi; Tang, Chuanxiang

2017-04-01

As Thomson scattering x-ray sources based on the collision of intense laser and relativistic electrons have drawn much attention in various scientific fields, there is an increasing demand for the effective methods to reconstruct the spectrum information of the ultra-short and high-intensity x-ray pulses. In this paper, a precise spectrum measurement method for the Thomson scattering x-ray sources was proposed with the diffraction of a Highly Oriented Pyrolytic Graphite (HOPG) crystal and was demonstrated at the Tsinghua Thomson scattering X-ray source. The x-ray pulse is diffracted by a 15 mm (L) ×15 mm (H)× 1 mm (D) HOPG crystal with 1° mosaic spread. By analyzing the diffraction pattern, both x-ray peak energies and energy spectral bandwidths at different polar angles can be reconstructed, which agree well with the theoretical value and simulation. The higher integral reflectivity of the HOPG crystal makes this method possible for single-shot measurement.

Real-time simulator for designing electron dual scattering foil systems.

PubMed

Carver, Robert L; Hogstrom, Kenneth R; Price, Michael J; LeBlanc, Justin D; Pitcher, Garrett M

2014-11-08

The purpose of this work was to develop a user friendly, accurate, real-time com- puter simulator to facilitate the design of dual foil scattering systems for electron beams on radiotherapy accelerators. The simulator allows for a relatively quick, initial design that can be refined and verified with subsequent Monte Carlo (MC) calculations and measurements. The simulator also is a powerful educational tool. The simulator consists of an analytical algorithm for calculating electron fluence and X-ray dose and a graphical user interface (GUI) C++ program. The algorithm predicts electron fluence using Fermi-Eyges multiple Coulomb scattering theory with the reduced Gaussian formalism for scattering powers. The simulator also estimates central-axis and off-axis X-ray dose arising from the dual foil system. Once the geometry of the accelerator is specified, the simulator allows the user to continuously vary primary scattering foil material and thickness, secondary scat- tering foil material and Gaussian shape (thickness and sigma), and beam energy. The off-axis electron relative fluence or total dose profile and central-axis X-ray dose contamination are computed and displayed in real time. The simulator was validated by comparison of off-axis electron relative fluence and X-ray percent dose profiles with those calculated using EGSnrc MC. Over the energy range 7-20 MeV, using present foils on an Elekta radiotherapy accelerator, the simulator was able to reproduce MC profiles to within 2% out to 20 cm from the central axis. The central-axis X-ray percent dose predictions matched measured data to within 0.5%. The calculation time was approximately 100 ms using a single Intel 2.93 GHz processor, which allows for real-time variation of foil geometrical parameters using slider bars. This work demonstrates how the user-friendly GUI and real-time nature of the simulator make it an effective educational tool for gaining a better understanding of the effects that various system parameters have on a relative dose profile. This work also demonstrates a method for using the simulator as a design tool for creating custom dual scattering foil systems in the clinical range of beam energies (6-20 MeV). 

Characterizing the behavior of scattered radiation in multi-energy x-ray imaging

NASA Astrophysics Data System (ADS)

Sossin, Artur; Rebuffel, V.; Tabary, J.; Létang, J. M.; Freud, N.; Verger, L.

2017-04-01

Scattered radiation results in various undesirable effects in medical diagnostics, non-destructive testing (NDT) and security x-ray imaging. Despite numerous studies characterizing this phenomenon and its effects, the knowledge of its behavior in the energy domain remains limited. The present study aims at summarizing some key insights on scattered radiation originating from the inspected object. In addition, various simulations and experiments with limited collimation on both simplified and realistic phantoms were conducted in order to study scatter behavior in multi-energy x-ray imaging. Results showed that the spectrum shape of the scatter component can be considered preserved in the first approximation across the image plane for various acquisition geometries and phantoms. The variations exhibited by the scatter spectrum were below 10% for most examined cases. Furthermore, the corresponding spectrum shape proved to be also relatively invariant for different experimental angular projections of one of the examined phantoms. The observed property of scattered radiation can potentially lead to the decoupling of spatial and energy scatter components, which can in turn enable speed ups in scatter simulations and reduce the complexity of scatter correction.

Generation of first hard X-ray pulse at Tsinghua Thomson Scattering X-ray Source.

PubMed

Du, Yingchao; Yan, Lixin; Hua, Jianfei; Du, Qiang; Zhang, Zhen; Li, Renkai; Qian, Houjun; Huang, Wenhui; Chen, Huaibi; Tang, Chuanxiang

2013-05-01

Tsinghua Thomson Scattering X-ray Source (TTX) is the first-of-its-kind dedicated hard X-ray source in China based on the Thomson scattering between a terawatt ultrashort laser and relativistic electron beams. In this paper, we report the experimental generation and characterization of the first hard X-ray pulses (51.7 keV) via head-on collision of an 800 nm laser and 46.7 MeV electron beams. The measured yield is 1.0 × 10(6) per pulse with an electron bunch charge of 200 pC and laser pulse energy of 300 mJ. The angular intensity distribution and energy spectra of the X-ray pulse are measured with an electron-multiplying charge-coupled device using a CsI scintillator and silicon attenuators. These measurements agree well with theoretical and simulation predictions. An imaging test using the X-ray pulse at the TTX is also presented.

Simulation, Measurements and Image Processing for Capillary Optical Digital Mammography

DTIC Science & Technology

2000-07-01

is the length of the optic. For a point P on the film, scattered radiation could come from any direction in the solid angle Qpatient , which is the...optic p .’optic - N, = T + npatient (13) where Ns-optic is the number of scattered x rays with the optic, N, is the number of scattered x rays without

Simulation tools for scattering corrections in spectrally resolved x-ray computed tomography using McXtrace

NASA Astrophysics Data System (ADS)

Busi, Matteo; Olsen, Ulrik L.; Knudsen, Erik B.; Frisvad, Jeppe R.; Kehres, Jan; Dreier, Erik S.; Khalil, Mohamad; Haldrup, Kristoffer

2018-03-01

Spectral computed tomography is an emerging imaging method that involves using recently developed energy discriminating photon-counting detectors (PCDs). This technique enables measurements at isolated high-energy ranges, in which the dominating undergoing interaction between the x-ray and the sample is the incoherent scattering. The scattered radiation causes a loss of contrast in the results, and its correction has proven to be a complex problem, due to its dependence on energy, material composition, and geometry. Monte Carlo simulations can utilize a physical model to estimate the scattering contribution to the signal, at the cost of high computational time. We present a fast Monte Carlo simulation tool, based on McXtrace, to predict the energy resolved radiation being scattered and absorbed by objects of complex shapes. We validate the tool through measurements using a CdTe single PCD (Multix ME-100) and use it for scattering correction in a simulation of a spectral CT. We found the correction to account for up to 7% relative amplification in the reconstructed linear attenuation. It is a useful tool for x-ray CT to obtain a more accurate material discrimination, especially in the high-energy range, where the incoherent scattering interactions become prevailing (>50 keV).

SU-E-T-25: Real Time Simulator for Designing Electron Dual Scattering Foil Systems.

PubMed

Carver, R; Hogstrom, K; Price, M; Leblanc, J; Harris, G

2012-06-01

To create a user friendly, accurate, real time computer simulator to facilitate the design of dual foil scattering systems for electron beams on radiotherapy accelerators. The simulator should allow for a relatively quick, initial design that can be refined and verified with subsequent Monte Carlo (MC) calculations and measurements. The simulator consists of an analytical algorithm for calculating electron fluence and a graphical user interface (GUI) C++ program. The algorithm predicts electron fluence using Fermi-Eyges multiple Coulomb scattering theory with a refined Moliere formalism for scattering powers. The simulator also estimates central-axis x-ray dose contamination from the dual foil system. Once the geometry of the beamline is specified, the simulator allows the user to continuously vary primary scattering foil material and thickness, secondary scattering foil material and Gaussian shape (thickness and sigma), and beam energy. The beam profile and x-ray contamination are displayed in real time. The simulator was tuned by comparison of off-axis electron fluence profiles with those calculated using EGSnrc MC. Over the energy range 7-20 MeV and using present foils on the Elekta radiotherapy accelerator, the simulator profiles agreed to within 2% of MC profiles from within 20 cm of the central axis. The x-ray contamination predictions matched measured data to within 0.6%. The calculation time was approximately 100 ms using a single processor, which allows for real-time variation of foil parameters using sliding bars. A real time dual scattering foil system simulator has been developed. The tool has been useful in a project to redesign an electron dual scattering foil system for one of our radiotherapy accelerators. The simulator has also been useful as an instructional tool for our medical physics graduate students. © 2012 American Association of Physicists in Medicine.

Spectrally resolving and scattering-compensated x-ray luminescence/fluorescence computed tomography

PubMed Central

Cong, Wenxiang; Shen, Haiou; Wang, Ge

2011-01-01

The nanophosphors, or other similar materials, emit near-infrared (NIR) light upon x-ray excitation. They were designed as optical probes for in vivo visualization and analysis of molecular and cellular targets, pathways, and responses. Based on the previous work on x-ray fluorescence computed tomography (XFCT) and x-ray luminescence computed tomography (XLCT), here we propose a spectrally-resolving and scattering-compensated x-ray luminescence/fluorescence computed tomography (SXLCT or SXFCT) approach to quantify a spatial distribution of nanophosphors (other similar materials or chemical elements) within a biological object. In this paper, the x-ray scattering is taken into account in the reconstruction algorithm. The NIR scattering is described in the diffusion approximation model. Then, x-ray excitations are applied with different spectra, and NIR signals are measured in a spectrally resolving fashion. Finally, a linear relationship is established between the nanophosphor distribution and measured NIR data using the finite element method and inverted using the compressive sensing technique. The numerical simulation results demonstrate the feasibility and merits of the proposed approach. PMID:21721815

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering.

PubMed

Wall, Michael E

2018-03-01

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structure to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

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

Wall, Michael E.

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

DOE PAGES

Wall, Michael E.

2018-01-25

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

Penetration of HIV-1 Tat47-57 into PC/PE Bilayers Assessed by MD Simulation and X-ray Scattering.

PubMed

Neale, Chris; Huang, Kun; García, Angel E; Tristram-Nagle, Stephanie

2015-09-22

The interactions of the basic, cell-penetrating region (Y47GRKKRRQRRR57) of the HIV-1 Tat protein with dioleoylphosphatidylcholine (DOPC) bilayers were previously assessed by comparing experimental X-ray diffuse scattering with atomistic molecular dynamics simulations. Here, we extend this investigation by evaluating the influence of phosphatidylethanolamine (PE) lipids. Using experimental bilayer form factors derivedfrom X-ray diffuse scattering data as a guide, our simulations indicate that Tat peptides localize close to the carbonyl-glycerol group in the headgroup region of bilayers composed of either DOPC or DOPC:DOPE (1:1) lipid. Our results also suggest that Tat peptides may more frequently insert into the hydrophobic core of bilayers composed of PC:PE (1:1) lipids than into bilayers composed entirely of PC lipids. PE lipids may facilitate peptide translocation across a lipid bilayer by stabilizing intermediate states in which hydrated peptides span the bilayer.

Demonstration of imaging X-ray Thomson scattering on OMEGA EP.

PubMed

Belancourt, Patrick X; Theobald, Wolfgang; Keiter, Paul A; Collins, Tim J B; Bonino, Mark J; Kozlowski, Pawel M; Regan, Sean P; Drake, R Paul

2016-11-01

Foams are a common material for high-energy-density physics experiments because of low, tunable densities, and being machinable. Simulating these experiments can be difficult because the equation of state is largely unknown for shocked foams. The focus of this experiment was to develop an x-ray scattering platform for measuring the equation of state of shocked foams on OMEGA EP. The foam used in this experiment is resorcinol formaldehyde with an initial density of 0.34 g/cm 3 . One long-pulse (10 ns) beam drives a shock into the foam, while the remaining three UV beams with a 2 ns square pulse irradiate a nickel foil to create the x-ray backlighter. The primary diagnostic for this platform, the imaging x-ray Thomson spectrometer, spectrally resolves the scattered x-ray beam while imaging in one spatial dimension. Ray tracing analysis of the density profile gives a compression of 3 ± 1 with a shock speed of 39 ± 6 km/s. Analysis of the scattered x-ray spectra gives an upper bound temperature of 20 eV.

Simulation and Laboratory results of the Hard X-ray Polarimeter: X-Calibur

NASA Astrophysics Data System (ADS)

Guo, Qingzhen; Beilicke, M.; Kislat, F.; Krawczynski, H.

2014-01-01

X-ray polarimetry promises to give qualitatively new information about high-energy sources, such as binary black hole (BH) systems, Microquasars, active galactic nuclei (AGN), GRBs, etc. We designed, built and tested a hard X-ray polarimeter 'X-Calibur' to be flown in the focal plane of the InFOCuS grazing incidence hard X-ray telescope in 2014. X-Calibur combines a low-Z Compton scatterer with a CZT detector assembly to measure the polarization of 20- 80 keV X-rays making use of the fact that polarized photons Compton scatter preferentially perpendicular to the E field orientation. X-Calibur achieves a high detection efficiency of order unity. We optimized of the design of the instrument based on Monte Carlo simulations of polarized and unpolarized X-ray beams and of the most important background components. We have calibrated and tested X-Calibur extensively in the laboratory at Washington University and at the Cornell High-Energy Synchrotron Source (CHESS). Measurements using the highly polarized synchrotron beam at CHESS confirm the polarization sensitivity of the instrument. In this talk we report on the optimization of the design of the instrument based on Monte Carlo simulations, as well as results of laboratory calibration measurements characterizing the performance of the instrument.

X-ray Spectral Formation In High-mass X-ray Binaries: The Case Of Vela X-1

NASA Astrophysics Data System (ADS)

Akiyama, Shizuka; Mauche, C. W.; Liedahl, D. A.; Plewa, T.

2007-05-01

We are working to develop improved models of radiatively-driven mass flows in the presence of an X-ray source -- such as in X-ray binaries, cataclysmic variables, and active galactic nuclei -- in order to infer the physical properties that determine the X-ray spectra of such systems. The models integrate a three-dimensional time-dependent hydrodynamics capability (FLASH); a comprehensive and uniform set of atomic data, improved calculations of the line force multiplier that account for X-ray photoionization and non-LTE population kinetics, and X-ray emission-line models appropriate to X-ray photoionized plasmas (HULLAC); and a Monte Carlo radiation transport code that simulates Compton scattering and recombination cascades following photoionization. As a test bed, we have simulated a high-mass X-ray binary with parameters appropriate to Vela X-1. While the orbital and stellar parameters of this system are well constrained, the physics of X-ray spectral formation is less well understood because the canonical analytical wind velocity profile of OB stars does not account for the dynamical and radiative feedback effects due to the rotation of the system and to the irradiation of the stellar wind by X-rays from the neutron star. We discuss the dynamical wind structure of Vela X-1 as determined by the FLASH simulation, where in the binary the X-ray emission features originate, and how the spatial and spectral properties of the X-ray emission features are modified by Compton scattering, photoabsorption, and fluorescent emission. This work was performed under the auspices of the U.S. Department of Energy by University of California, Lawrence Livermore National Laboratory under Contract W-7405-Eng-48.

Detection and quantification of coronary calcium from dual energy chest x-rays: Phantom feasibility study.

PubMed

Zhou, Bo; Wen, Di; Nye, Katelyn; Gilkeson, Robert C; Eck, Brendan; Jordan, David; Wilson, David L

2017-10-01

We have demonstrated the ability to identify coronary calcium, a reliable biomarker of coronary artery disease, using nongated, 2-shot, dual energy (DE) chest x-ray imaging. Here we will use digital simulations, backed up by measurements, to characterize DE calcium signals and the role of potential confounds such as beam hardening, x-ray scatter, cardiac motion, and pulmonary artery pulsation. For the DE calcium signal, we will consider quantification, as compared to CT calcium score, and visualization. We created stylized and anatomical digital 3D phantoms including heart, lung, coronary calcium, spine, ribs, pulmonary artery, and adipose. We simulated high and low kVp x-ray acquisitions with x-ray spectra, energy dependent attenuation, scatter, ideal detector, and automatic exposure control (AEC). Phantoms allowed us to vary adipose thickness, cardiac motion, etc. We used specialized dual energy coronary calcium (DECC) processing that includes corrections for scatter and beam hardening. Beam hardening over a wide range of adipose thickness (0-30 cm) reduced the change in intensity of a coronary artery calcification (ΔI CAC ) by < 3% in DECC images. Scatter correction errors of ±50% affected the calcium signal (ΔI CAC ) in DECC images ±9%. If a simulated pulmonary artery fills with blood between exposures, it can give rise to a residual signal in DECC images, explaining pulmonary artery visibility in some clinical images. Residual misregistration can be mostly compensated by integrating signals in an enlarged region encompassing registration artifacts. DECC calcium score compared favorably to CT mass and volume scores over a number of phantom perturbations. Simulations indicate that proper DECC processing can faithfully recover coronary calcium signals. Beam hardening, errors in scatter estimation, cardiac motion, calcium residual misregistration etc., are all manageable. Simulations are valuable as we continue to optimize DE coronary calcium image processing and quantitative analysis. © 2017 American Association of Physicists in Medicine.

Real-time, ray casting-based scatter dose estimation for c-arm x-ray system.

PubMed

Alnewaini, Zaid; Langer, Eric; Schaber, Philipp; David, Matthias; Kretz, Dominik; Steil, Volker; Hesser, Jürgen

2017-03-01

Dosimetric control of staff exposure during interventional procedures under fluoroscopy is of high relevance. In this paper, a novel ray casting approximation of radiation transport is presented and the potential and limitation vs. a full Monte Carlo transport and dose measurements are discussed. The x-ray source of a Siemens Axiom Artix C-arm is modeled by a virtual source model using single Gaussian-shaped source. A Geant4-based Monte Carlo simulation determines the radiation transport from the source to compute scatter from the patient, the table, the ceiling and the floor. A phase space around these scatterers stores all photon information. Only those photons are traced that hit a surface of phantom that represents medical staff in the treatment room, no indirect scattering is considered; and a complete dose deposition on the surface is calculated. To evaluate the accuracy of the approximation, both experimental measurements using Thermoluminescent dosimeters (TLDs) and a Geant4-based Monte Carlo simulation of dose depositing for different tube angulations of the C-arm from cranial-caudal angle 0° and from LAO (Left Anterior Oblique) 0°-90° are realized. Since the measurements were performed on both sides of the table, using the symmetry of the setup, RAO (Right Anterior Oblique) measurements were not necessary. The Geant4-Monte Carlo simulation agreed within 3% with the measured data, which is within the accuracy of measurement and simulation. The ray casting approximation has been compared to TLD measurements and the achieved percentage difference was -7% for data from tube angulations 45°-90° and -29% from tube angulations 0°-45° on the side of the x-ray source, whereas on the opposite side of the x-ray source, the difference was -83.8% and -75%, respectively. Ray casting approximation for only LAO 90° was compared to a Monte Carlo simulation, where the percentage differences were between 0.5-3% on the side of the x-ray source where the highest dose usually detected was mainly from primary scattering (photons), whereas percentage differences between 2.8-20% are found on the side opposite to the x-ray source, where the lowest doses were detected. Dose calculation time of our approach was 0.85 seconds. The proposed approach yields a fast scatter dose estimation where we could run the Monte Carlo simulation only once for each x-ray tube angulation to get the Phase Space Files (PSF) for being used later by our ray casting approach to calculate the dose from only photons which will hit an movable elliptical cylinder shaped phantom and getting an output file for the positions of those hits to be used for visualizing the scatter dose propagation on the phantom surface. With dose calculation times of less than one second, we are saving much time compared to using a Monte Carlo simulation instead. With our approach, larger deviations occur only in regions with very low doses, whereas it provides a high precision in high-dose regions. © 2017 The Authors. Journal of Applied Clinical Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

Alamethicin in lipid bilayers: combined use of X-ray scattering and MD simulations.

PubMed

Pan, Jianjun; Tieleman, D Peter; Nagle, John F; Kucerka, Norbert; Tristram-Nagle, Stephanie

2009-06-01

We study fully hydrated bilayers of two di-monounsaturated phospholipids diC18:1PC (DOPC) and diC22:1PC with varying amounts of alamethicin (Alm). We combine the use of X-ray diffuse scattering and molecular dynamics simulations to determine the orientation of alamethicin in model lipids. Comparison of the experimental and simulated form factors shows that Alm helices are inserted transmembrane at high humidity and high concentrations, in agreement with earlier results. The X-ray scattering data and the MD simulations agree that membrane thickness changes very little up to 1/10 Alm/DOPC. In contrast, the X-ray data indicate that the thicker diC22:1PC membrane thins with added Alm, a total decrease in thickness of 4 A at 1/10 Alm/diC22:1PC. The different effect of Alm on the thickness changes of the two bilayers is consistent with Alm having a hydrophobic thickness close to the hydrophobic thickness of 27 A for DOPC; Alm is then mismatched with the 7 A thicker diC22:1PC bilayer. The X-ray data indicate that Alm decreases the bending modulus (K(C)) by a factor of approximately 2 in DOPC and a factor of approximately 10 in diC22:1PC membranes (P/L approximately 1/10). The van der Waals and fluctuational interactions between bilayers are also evaluated through determination of the anisotropic B compressibility modulus.

Simulations of ultrafast x-ray laser experiments

NASA Astrophysics Data System (ADS)

Fortmann-Grote, C.; Andreev, A. A.; Appel, K.; Branco, J.; Briggs, R.; Bussmann, M.; Buzmakov, A.; Garten, M.; Grund, A.; Huebl, A.; Jurek, Z.; Loh, N. D.; Nakatsutsumi, M.; Samoylova, L.; Santra, R.; Schneidmiller, E. A.; Sharma, A.; Steiniger, K.; Yakubov, S.; Yoon, C. H.; Yurkov, M. V.; Zastrau, U.; Ziaja-Motyka, B.; Mancuso, A. P.

2017-06-01

Simulations of experiments at modern light sources, such as optical laser laboratories, synchrotrons, and free electron lasers, become increasingly important for the successful preparation, execution, and analysis of these experiments investigating ever more complex physical systems, e.g. biomolecules, complex materials, and ultra-short lived states of matter at extreme conditions. We have implemented a platform for complete start-to-end simulations of various types of photon science experiments, tracking the radiation from the source through the beam transport optics to the sample or target under investigation, its interaction with and scattering from the sample, and registration in a photon detector. This tool allows researchers and facility operators to simulate their experiments and instruments under real life conditions, identify promising and unattainable regions of the parameter space and ultimately make better use of valuable beamtime. In this paper, we present an overview about status and future development of the simulation platform and discuss three applications: 1.) Single-particle imaging of biomolecules using x-ray free electron lasers and optimization of x-ray pulse properties, 2.) x-ray scattering diagnostics of hot dense plasmas in high power laser-matter interaction and identification of plasma instabilities, and 3.) x-ray absorption spectroscopy in warm dense matter created by high energy laser-matter interaction and pulse shape optimization for low-isentrope dynamic compression.

X-ray induced dimerization of cinnamic acid: Time-resolved inelastic X-ray scattering study

NASA Astrophysics Data System (ADS)

Inkinen, Juho; Niskanen, Johannes; Talka, Tuomas; Sahle, Christoph J.; Müller, Harald; Khriachtchev, Leonid; Hashemi, Javad; Akbari, Ali; Hakala, Mikko; Huotari, Simo

2015-11-01

A classic example of solid-state topochemical reactions is the ultraviolet-light induced photodimerization of α-trans-cinnamic acid (CA). Here, we report the first observation of an X-ray-induced dimerization of CA and monitor it in situ using nonresonant inelastic X-ray scattering spectroscopy (NRIXS). The time-evolution of the carbon core-electron excitation spectra shows the effects of two X-ray induced reactions: dimerization on a short time-scale and disintegration on a long time-scale. We used spectrum simulations of CA and its dimerization product, α-truxillic acid (TA), to gain insight into the dimerization effects. From the time-resolved spectra, we extracted component spectra and time-dependent weights corresponding to CA and TA. The results suggest that the X-ray induced dimerization proceeds homogeneously in contrast to the dimerization induced by ultraviolet light. We also utilized the ability of NRIXS for direct tomography with chemical-bond contrast to image the spatial progress of the reactions in the sample crystal. Our work paves the way for other time-resolved studies on chemical reactions using inelastic X-ray scattering.

X-ray induced dimerization of cinnamic acid: Time-resolved inelastic X-ray scattering study

PubMed Central

Inkinen, Juho; Niskanen, Johannes; Talka, Tuomas; Sahle, Christoph J.; Müller, Harald; Khriachtchev, Leonid; Hashemi, Javad; Akbari, Ali; Hakala, Mikko; Huotari, Simo

2015-01-01

A classic example of solid-state topochemical reactions is the ultraviolet-light induced photodimerization of α-trans-cinnamic acid (CA). Here, we report the first observation of an X-ray-induced dimerization of CA and monitor it in situ using nonresonant inelastic X-ray scattering spectroscopy (NRIXS). The time-evolution of the carbon core-electron excitation spectra shows the effects of two X-ray induced reactions: dimerization on a short time-scale and disintegration on a long time-scale. We used spectrum simulations of CA and its dimerization product, α-truxillic acid (TA), to gain insight into the dimerization effects. From the time-resolved spectra, we extracted component spectra and time-dependent weights corresponding to CA and TA. The results suggest that the X-ray induced dimerization proceeds homogeneously in contrast to the dimerization induced by ultraviolet light. We also utilized the ability of NRIXS for direct tomography with chemical-bond contrast to image the spatial progress of the reactions in the sample crystal. Our work paves the way for other time-resolved studies on chemical reactions using inelastic X-ray scattering. PMID:26568420

LoCuSS: comparison of observed X-ray and lensing galaxy cluster scaling relations with simulations

NASA Astrophysics Data System (ADS)

Zhang, Y.-Y.; Finoguenov, A.; Böhringer, H.; Kneib, J.-P.; Smith, G. P.; Kneissl, R.; Okabe, N.; Dahle, H.

2008-05-01

The Local Cluster Substructure Survey (LoCuSS, Smith et al.) is a systematic multi-wavelength survey of more than 100 X-ray luminous galaxy clusters in the redshift range 0.14-0.3 selected from the ROSAT All Sky Survey. We used data on 37 LoCuSS clusters from the XMM-Newton archive to investigate the global scaling relations of galaxy clusters. The scaling relations based solely on the X-ray data (S-T, S-Y_X, P-Y_X, M-T, M-Y_X, M-M_gas, M_gas-T, L-T, L-Y_X, and L-M) obey empirical self-similarity and reveal no additional evolution beyond the large-scale structure growth. They also reveal up to 17 per cent segregation between all 37 clusters and non-cool core clusters. Weak lensing mass measurements are also available in the literature for 19 of the clusters with XMM-Newton data. The average of the weak lensing mass to X-ray based mass ratio is 1.09± 0.08, setting the limit of the non-thermal pressure support to 9 ± 8 per cent. The mean of the weak lensing mass to X-ray based mass ratio of these clusters is ~1, indicating good agreement between X-ray and weak lensing masses for most clusters, although with 31-51 per cent scatter. The scatter in the mass-observable relations (M-Y_X, M-M_gas, and M-T) is smaller using X-ray based masses than using weak lensing masses by a factor of 2. With the scaled radius defined by the YX profile - r500 Y_X,X, r500YX,wl, and r500Y_X,si, we obtain lower scatter in the weak lensing mass based mass-observable relations, which means the origin of the scatter is M^wl and MX instead of Y_X. The normalization of the M-YX relation using X-ray mass estimates is lower than the one from simulations by up to 18-24 per cent at 3σ significance. This agrees with the M-YX relation based on weak lensing masses, the normalization of the latter being ~20 per cent lower than the one from simulations at ~2σ significance. This difference between observations and simulations is also indicated in the M-M_gas and M-T relations. Despite the large scatter in the comparison of X-ray to lensing, the agreement between these two completely independent observational methods is an important step towards controlling astrophysical and measurement systematics in cosmological scaling relations. This work is based on observations made with the XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA member states and the USA (NASA). Appendices A-C are only available in electronic form at http://www.aanda.org

Advancing X-ray scattering metrology using inverse genetic algorithms.

PubMed

Hannon, Adam F; Sunday, Daniel F; Windover, Donald; Kline, R Joseph

2016-01-01

We compare the speed and effectiveness of two genetic optimization algorithms to the results of statistical sampling via a Markov chain Monte Carlo algorithm to find which is the most robust method for determining real space structure in periodic gratings measured using critical dimension small angle X-ray scattering. Both a covariance matrix adaptation evolutionary strategy and differential evolution algorithm are implemented and compared using various objective functions. The algorithms and objective functions are used to minimize differences between diffraction simulations and measured diffraction data. These simulations are parameterized with an electron density model known to roughly correspond to the real space structure of our nanogratings. The study shows that for X-ray scattering data, the covariance matrix adaptation coupled with a mean-absolute error log objective function is the most efficient combination of algorithm and goodness of fit criterion for finding structures with little foreknowledge about the underlying fine scale structure features of the nanograting.

SU-E-I-77: X-Ray Coherent Scatter Diffraction Pattern Modeling in GEANT4.

PubMed

Kapadia, A; Samei, E; Harrawood, B; Sahbaee, P; Chawla, A; Tan, Z; Brady, D

2012-06-01

To model X-ray coherent scatter diffraction patterns in GEANT4 for simulating experiments involving material detection through diffraction pattern measurement. Although coherent scatter cross-sections are modeled accurately in GEANT4, diffraction patterns for crystalline materials are not yet included. Here we describe our modeling of crystalline diffraction patterns in GEANT4 for specific materials and the validation of the results against experimentally measured data. Coherent scatter in GEANT4 is currently based on Hubbell's non-relativistic form factor tabulations from EPDL97. We modified the form-factors by introducing an interference function that accounts for the angular dependence between the Rayleigh-scattered photons and the photon wavelength. The modified form factors were used to replace the inherent form-factors in GEANT4. The simulation was tested using monochromatic and polychromatic x-ray beams (separately) incident on objects containing one or more elements with modified form-factors. The simulation results were compared against the experimentally measured diffraction images of corresponding objects using an in-house x-ray diffraction imager for validation. The comparison was made using the following metrics: number of diffraction rings, radial distance, absolute intensity, and relative intensity. Sharp diffraction pattern rings were observed in the monochromatic simulations at locations consistent with the angular dependence of the photon wavelength. In the polychromatic simulations, the diffraction patterns exhibited a radial blur consistent with the energy spread of the polychromatic spectrum. The simulated and experimentally measured patterns showed identical numbers of rings with close agreement in radial distance, absolute and relative intensities (barring statistical fluctuations). No significant change was observed in the execution time of the simulations. This work demonstrates the ability to model coherent scatter diffraction in GEANT4 in an accurate and efficient manner without compromising the accuracy or runtime of the simulation. This work was supported by the Department of Homeland Security under grant DHS (BAA 10-01 F075), and by the Department of Defense under award W81XWH-09-1-0066. © 2012 American Association of Physicists in Medicine.

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

Suvorov, Alexey; Cai, Yong Q.

A concept of an inelastic x-ray scattering (IXS) spectrograph with an imaging analyzer was proposed recently and discussed in a number of publications (see e.g. Ref.1). The imaging analyzer as proposed combines x-ray lenses with highly dispersive crystal optics. It allows conversion of the x-ray energy spectrum into a spatial image with very high energy resolution. However, the presented theoretical analysis of the spectrograph did not take into account details of the scattered radiation source, i.e. sample, and its impact on the spectrograph performance. Using numerical simulations we investigated the influence of the finite sample thickness, the scattering angle andmore » the incident energy detuning on the analyzer image and the ultimate resolution.« less

Epp: A C++ EGSnrc user code for x-ray imaging and scattering simulations

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

Lippuner, Jonas; Elbakri, Idris A.; Cui Congwu

2011-03-15

Purpose: Easy particle propagation (Epp) is a user code for the EGSnrc code package based on the C++ class library egspp. A main feature of egspp (and Epp) is the ability to use analytical objects to construct simulation geometries. The authors developed Epp to facilitate the simulation of x-ray imaging geometries, especially in the case of scatter studies. While direct use of egspp requires knowledge of C++, Epp requires no programming experience. Methods: Epp's features include calculation of dose deposited in a voxelized phantom and photon propagation to a user-defined imaging plane. Projection images of primary, single Rayleigh scattered, singlemore » Compton scattered, and multiple scattered photons may be generated. Epp input files can be nested, allowing for the construction of complex simulation geometries from more basic components. To demonstrate the imaging features of Epp, the authors simulate 38 keV x rays from a point source propagating through a water cylinder 12 cm in diameter, using both analytical and voxelized representations of the cylinder. The simulation generates projection images of primary and scattered photons at a user-defined imaging plane. The authors also simulate dose scoring in the voxelized version of the phantom in both Epp and DOSXYZnrc and examine the accuracy of Epp using the Kawrakow-Fippel test. Results: The results of the imaging simulations with Epp using voxelized and analytical descriptions of the water cylinder agree within 1%. The results of the Kawrakow-Fippel test suggest good agreement between Epp and DOSXYZnrc. Conclusions: Epp provides the user with useful features, including the ability to build complex geometries from simpler ones and the ability to generate images of scattered and primary photons. There is no inherent computational time saving arising from Epp, except for those arising from egspp's ability to use analytical representations of simulation geometries. Epp agrees with DOSXYZnrc in dose calculation, since they are both based on the well-validated standard EGSnrc radiation transport physics model.« less

Scatter fractions from linear accelerators with x-ray energies from 6 to 24 MV.

PubMed

Taylor, P L; Rodgers, J E; Shobe, J

1999-08-01

Computation of shielding requirements for a linear accelerator must take into account the amount of radiation scattered from the patient to areas outside the primary beam. Currently, the most frequently used data are from NCRP 49 that only includes data for x-ray energies up to 6 MV and angles from 30 degrees to 135 degrees. In this work we have determined by Monte Carlo simulation the scattered fractions of dose for a wide range of energies and angles of clinical significance including 6, 10, 18, and 24 MV and scattering angles from 10 degrees to 150 degrees. Calculations were made for a 400 cm2 circular field size impinging onto a spherical phantom. Scattered fractions of dose were determined at 1 m from the phantom. Angles from 10 degrees to 30 degrees are of concern for higher energies where the scatter is primarily in the forward direction. An error in scatter fraction may result in too little secondary shielding near the junction with the primary barrier. The Monte Carlo code ITS (Version 3.0) developed at Sandia National Laboratory and NIST was used to simulate scatter from the patient to the barrier. Of significance was the variation of calculated scattered dose with depth of measurement within the barrier indicating that accurate values may be difficult to obtain. Mean energies of scatter x-ray spectra are presented.

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

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

Metz, Peter; Koch, Robert; Cladek, Bernadette

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

Resolution enhancement in coherent x-ray diffraction imaging by overcoming instrumental noise.

PubMed

Kim, Chan; Kim, Yoonhee; Song, Changyong; Kim, Sang Soo; Kim, Sunam; Kang, Hyon Chol; Hwu, Yeukuang; Tsuei, Ku-Ding; Liang, Keng San; Noh, Do Young

2014-11-17

We report that reference objects, strong scatterers neighboring weak phase objects, enhance the phase retrieval and spatial resolution in coherent x-ray diffraction imaging (CDI). A CDI experiment with Au nano-particles exhibited that the reference objects amplified the signal-to-noise ratio in the diffraction intensity at large diffraction angles, which significantly enhanced the image resolution. The interference between the diffracted x-ray from reference objects and a specimen also improved the retrieval of the phase of the diffraction signal. The enhancement was applied to image NiO nano-particles and a mitochondrion and confirmed in a simulation with a bacteria phantom. We expect that the proposed method will be of great help in imaging weakly scattering soft matters using coherent x-ray sources including x-ray free electron lasers.

Experimental characterization of an ultra-fast Thomson scattering x-ray source with three-dimensional time and frequency-domain analysis

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

Kuba, J; Slaughter, D R; Fittinghoff, D N

We present a detailed comparison of the measured characteristics of Thomson backscattered x-rays produced at the PLEIADES (Picosecond Laser-Electron Interaction for the Dynamic Evaluation of Structures) facility at Lawrence Livermore National Laboratory to predicted results from a newly developed, fully three-dimensional time and frequency-domain code. Based on the relativistic differential cross section, this code has the capability to calculate time and space dependent spectra of the x-ray photons produced from linear Thomson scattering for both bandwidth-limited and chirped incident laser pulses. Spectral broadening of the scattered x-ray pulse resulting from the incident laser bandwidth, perpendicular wave vector components in themore » laser focus, and the transverse and longitudinal phase space of the electron beam are included. Electron beam energy, energy spread, and transverse phase space measurements of the electron beam at the interaction point are presented, and the corresponding predicted x-ray characteristics are determined. In addition, time-integrated measurements of the x-rays produced from the interaction are presented, and shown to agree well with the simulations.« less

Calculation of x-ray scattering patterns from nanocrystals at high x-ray intensity

PubMed Central

Abdullah, Malik Muhammad; Jurek, Zoltan; Son, Sang-Kil; Santra, Robin

2016-01-01

We present a generalized method to describe the x-ray scattering intensity of the Bragg spots in a diffraction pattern from nanocrystals exposed to intense x-ray pulses. Our method involves the subdivision of a crystal into smaller units. In order to calculate the dynamics within every unit, we employ a Monte-Carlo-molecular dynamics-ab-initio hybrid framework using real space periodic boundary conditions. By combining all the units, we simulate the diffraction pattern of a crystal larger than the transverse x-ray beam profile, a situation commonly encountered in femtosecond nanocrystallography experiments with focused x-ray free-electron laser radiation. Radiation damage is not spatially uniform and depends on the fluence associated with each specific region inside the crystal. To investigate the effects of uniform and non-uniform fluence distribution, we have used two different spatial beam profiles, Gaussian and flattop. PMID:27478859

Thomson scattering laser-electron X-ray source for reduction of patient radiation dose in interventional coronary angiography

NASA Astrophysics Data System (ADS)

Artyukov, I. A.; Dyachkov, N. V.; Feshchenko, R. M.; Polunina, A. V.; Popov, N. L.; Shvedunov, V. I.; Vinogradov, A. V.

2017-05-01

It was medical applications that stimulated F. Carrol in the early 1990s to start the research of on relativistic Thomson scattering X-ray sources, as a part of the infrastructure of the future society. The possibility to use such a source in interventional cardiology is discussed in this paper. The replacement of X-ray tube by relativistic Thomson scattering Xray source is predicted to lower the patient radiation dose by a factor of 3 while image quality remains the same. The required general characteristics of accelerator and laser units are found. They can be reached by existing technology. A semiempirical method for simulation of medical and technical parameters of interventional coronary angiography systems is suggested.

Inelastic X-ray Scattering from Shocked Liquid Deuterium

DOE PAGES

Regan, S. P.; Falk, K.; Gregori, G.; ...

2012-12-28

The Fermi-degenerate plasma conditions created in liquid deuterium by a laser-ablation—driven shock wave were probed with noncollective, spectrally resolved, inelastic x-ray Thomson scattering employing Cl Ly α line emission at 2.96 keV. Thus, these first x-ray Thomson scattering measurements of the microscopic properties of shocked deuterium show an inferred spatially averaged electron temperature of 8±5 eV, an electron density of 2.2(±0.5)×10 23 cm -3, and an ionization of 0.8 (-0.25, +0.15). Our two-dimensional hydrodynamic simulations using equation-of-state models suited for the extreme parameters occurring in inertial confinement fusion research and planetary interiors are consistent with the experimental results.

Monte Carlo simulations in X-ray imaging

NASA Astrophysics Data System (ADS)

Giersch, Jürgen; Durst, Jürgen

2008-06-01

Monte Carlo simulations have become crucial tools in many fields of X-ray imaging. They help to understand the influence of physical effects such as absorption, scattering and fluorescence of photons in different detector materials on image quality parameters. They allow studying new imaging concepts like photon counting, energy weighting or material reconstruction. Additionally, they can be applied to the fields of nuclear medicine to define virtual setups studying new geometries or image reconstruction algorithms. Furthermore, an implementation of the propagation physics of electrons and photons allows studying the behavior of (novel) X-ray generation concepts. This versatility of Monte Carlo simulations is illustrated with some examples done by the Monte Carlo simulation ROSI. An overview of the structure of ROSI is given as an example of a modern, well-proven, object-oriented, parallel computing Monte Carlo simulation for X-ray imaging.

Phonon Scattering in Thermoelectrics: Thermal Transport, Strong Anharmonicity, and Emergent Quasiparticles

NASA Astrophysics Data System (ADS)

Delaire, Olivier

Modern neutron and x-ray spectrometers can map phonon dispersions and scattering rates throughout reciprocal space, providing unique insights into microscopic scattering mechanisms, including anharmonicity, electron-phonon coupling, or scattering by defects and nanostructures. In addition, first-principles simulations enable the rationalization of extensive experimental datasets. In particular, ab-initio molecular dynamics simulations can capture striking effects of anharmonicity near lattice instabilities. A number of high-performance thermoelectric materials are found in the vicinity of lattice instabilities, including Pb chalcogenides PbX, SnSe, Cu2Se, among others. The large phonon anharmonicity found in such compounds suppresses the lattice thermal conductivity, enhancing their thermoelectric efficiency. In this presentation, I will present results from our investigations of phonons in these materials using neutron and x-ray scattering combined with first-principles simulations, focusing on anharmonic effects near lattice instabilities. I will show how strong anharmonicity can lead to emergent quasiparticles qualitatively different from harmonic phonons, which we probe in our measurements and simulations of the phonon self-energy. Commonalities between systems will be highlighted, including connections between strong anharmonicity and the electronic structure. Funding from US DOE, Office of Basic Energy Sciences, Materials Science and Engineering Division, Office of Science Early Career program (DE-SC0016166), and as part of the S3TEC EFRC (DE-SC0001299).

Simulating the influence of scatter and beam hardening in dimensional computed tomography

NASA Astrophysics Data System (ADS)

Lifton, J. J.; Carmignato, S.

2017-10-01

Cone-beam x-ray computed tomography (XCT) is a radiographic scanning technique that allows the non-destructive dimensional measurement of an object’s internal and external features. XCT measurements are influenced by a number of different factors that are poorly understood. This work investigates how non-linear x-ray attenuation caused by beam hardening and scatter influences XCT-based dimensional measurements through the use of simulated data. For the measurement task considered, both scatter and beam hardening are found to influence dimensional measurements when evaluated using the ISO50 surface determination method. On the other hand, only beam hardening is found to influence dimensional measurements when evaluated using an advanced surface determination method. Based on the results presented, recommendations on the use of beam hardening and scatter correction for dimensional XCT are given.

A comprehensive simulation framework for imaging single particles and biomolecules at the European X-ray Free-Electron Laser

NASA Astrophysics Data System (ADS)

Yoon, Chun Hong; Yurkov, Mikhail V.; Schneidmiller, Evgeny A.; Samoylova, Liubov; Buzmakov, Alexey; Jurek, Zoltan; Ziaja, Beata; Santra, Robin; Loh, N. Duane; Tschentscher, Thomas; Mancuso, Adrian P.

2016-04-01

The advent of newer, brighter, and more coherent X-ray sources, such as X-ray Free-Electron Lasers (XFELs), represents a tremendous growth in the potential to apply coherent X-rays to determine the structure of materials from the micron-scale down to the Angstrom-scale. There is a significant need for a multi-physics simulation framework to perform source-to-detector simulations for a single particle imaging experiment, including (i) the multidimensional simulation of the X-ray source; (ii) simulation of the wave-optics propagation of the coherent XFEL beams; (iii) atomistic modelling of photon-material interactions; (iv) simulation of the time-dependent diffraction process, including incoherent scattering; (v) assembling noisy and incomplete diffraction intensities into a three-dimensional data set using the Expansion-Maximisation-Compression (EMC) algorithm and (vi) phase retrieval to obtain structural information. We demonstrate the framework by simulating a single-particle experiment for a nitrogenase iron protein using parameters of the SPB/SFX instrument of the European XFEL. This exercise demonstrably yields interpretable consequences for structure determination that are crucial yet currently unavailable for experiment design.

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

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

Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.

2015-07-28

A method of simulating X-ray diffuse scattering from multi-model PDB files is presented. Despite similar agreement with Bragg data, different translation–libration–screw refinement strategies produce unique diffuse intensity patterns. Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling andmore » validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier’s equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls-as-xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.« less

Generation of bright attosecond x-ray pulse trains via Thomson scattering from laser-plasma accelerators.

PubMed

Luo, W; Yu, T P; Chen, M; Song, Y M; Zhu, Z C; Ma, Y Y; Zhuo, H B

2014-12-29

Generation of attosecond x-ray pulse attracts more and more attention within the advanced light source user community due to its potentially wide applications. Here we propose an all-optical scheme to generate bright, attosecond hard x-ray pulse trains by Thomson backscattering of similarly structured electron beams produced in a vacuum channel by a tightly focused laser pulse. Design parameters for a proof-of-concept experiment are presented and demonstrated by using a particle-in-cell code and a four-dimensional laser-Compton scattering simulation code to model both the laser-based electron acceleration and Thomson scattering processes. Trains of 200 attosecond duration hard x-ray pulses holding stable longitudinal spacing with photon energies approaching 50 keV and maximum achievable peak brightness up to 10²⁰ photons/s/mm²/mrad²/0.1%BW for each micro-bunch are observed. The suggested physical scheme for attosecond x-ray pulse trains generation may directly access the fastest time scales relevant to electron dynamics in atoms, molecules and materials.

Using DTSA-II to simulate and interpret energy dispersive spectra from particles.

PubMed

Ritchie, Nicholas W M

2010-06-01

A high quality X-ray spectrum image of a 3.3 mum diameter sphere of K411 glass resting on a copper substrate was collected at 25 keV. The same sample configuration was modeled using the NISTMonte Monte Carlo simulation of electron and X-ray transport as is integrated into the quantitative X-ray microanalysis software package DTSA-II. The distribution of measured and simulated X-ray intensity compare favorably for all the major lines present in the spectra. The simulation is further examined to investigate the influence of angle-of-incidence, sample thickness, and sample diameter on the generated and measured X-ray intensity. The distribution of generated X-rays is seen to deviate significantly from a naive model which assumes that the distribution of generated X-rays is similar to bulk within the volume they share in common. It is demonstrated that the angle at which the electron beam strikes the sample has nonnegligible consequences. It is also demonstrated that within the volume that the bulk and particle share in common that electrons, which have exited and later reentered the particle volume, generate a significant fraction of the X-rays. Any general model of X-ray generation in particles must take into account the lateral spread of the scattered electron beam.

Direct comparisons of X-ray scattering and atomistic molecular dynamics simulations for precise acid copolymers and ionomers

DOE PAGES

Buitrago, C. Francisco; Bolintineanu, Dan; Seitz, Michelle E.; ...

2015-02-09

Designing acid- and ion-containing polymers for optimal proton, ion, or water transport would benefit profoundly from predictive models or theories that relate polymer structures with ionomer morphologies. Recently, atomistic molecular dynamics (MD) simulations were performed to study the morphologies of precise poly(ethylene-co-acrylic acid) copolymer and ionomer melts. Here, we present the first direct comparisons between scattering profiles, I(q), calculated from these atomistic MD simulations and experimental X-ray data for 11 materials. This set of precise polymers has spacers of exactly 9, 15, or 21 carbons between acid groups and has been partially neutralized with Li, Na, Cs, or Zn. Inmore » these polymers, the simulations at 120 °C reveal ionic aggregates with a range of morphologies, from compact, isolated aggregates (type 1) to branched, stringy aggregates (type 2) to branched, stringy aggregates that percolate through the simulation box (type 3). Excellent agreement is found between the simulated and experimental scattering peak positions across all polymer types and aggregate morphologies. The shape of the amorphous halo in the simulated I(q) profile is in excellent agreement with experimental I(q). We found that the modified hard-sphere scattering model fits both the simulation and experimental I(q) data for type 1 aggregate morphologies, and the aggregate sizes and separations are in agreement. Given the stringy structure in types 2 and 3, we develop a scattering model based on cylindrical aggregates. Both the spherical and cylindrical scattering models fit I(q) data from the polymers with type 2 and 3 aggregates equally well, and the extracted aggregate radii and inter- and intra-aggregate spacings are in agreement between simulation and experiment. Furthermore, these dimensions are consistent with real-space analyses of the atomistic MD simulations. By combining simulations and experiments, the ionomer scattering peak can be associated with the average distance between branches of type 2 or 3 aggregates. Furthermore, this direct comparison of X-ray scattering data to the atomistic MD simulations is a substantive step toward providing a comprehensive, predictive model for ionomer morphology, gives substantial support for this atomistic MD model, and provides new credibility to the presence of stringy, branched, and percolated ionic aggregates in precise ionomer melts.« less

Effects of interstellar dust scattering on the X-ray eclipses of the LMXB AX J1745.6-2901 in the Galactic Centre

NASA Astrophysics Data System (ADS)

Jin, Chichuan; Ponti, Gabriele; Haberl, Frank; Smith, Randall; Valencic, Lynne

2018-07-01

AX J1745.6-2901 is an eclipsing low-mass X-ray binary in the Galactic Centre (GC). It shows significant X-ray excess emission during the eclipse phase, and its eclipse light curve shows an asymmetric shape. We use archival XMM-Newton and Chandra observations to study the origin of these peculiar X-ray eclipsing phenomena. We find that the shape of the observed X-ray eclipse light curves depends on both photon energy and the shape of the source extraction region, and also shows differences between the two instruments. By performing detailed simulations for the time-dependent X-ray dust-scattering halo, as well as directly modelling the observed eclipse and non-eclipse halo profiles of AX J1745.6-2901, we obtained solid evidence that its peculiar eclipse phenomena are indeed caused by the X-ray dust scattering in multiple foreground dust layers along the line of sight (LOS). The apparent dependence on the instruments is caused by different instrumental point spread functions. Our results can be used to assess the influence of dust-scattering in other eclipsing X-ray sources, and raise the importance of considering the timing effects of dust-scattering halo when studying the variability of other X-ray sources in the GC, such as Sgr A⋆. Moreover, our study of halo eclipse reinforces the existence of a dust layer local to AX J1745.6-2901 as reported by Jin et al. (2017), as well as identifying another dust layer within a few hundred parsecs to the Earth, containing up to several tens of percent LOS dust, which is likely to be associated with the molecular clouds in the Solar neighbourhood. The remaining LOS dust is likely to be associated with the molecular clouds located in the Galactic disc in-between.

Evidence for out-of-equilibrium states in warm dense matter probed by x-ray Thomson scattering.

PubMed

Clérouin, Jean; Robert, Grégory; Arnault, Philippe; Ticknor, Christopher; Kress, Joel D; Collins, Lee A

2015-01-01

A recent and unexpected discrepancy between ab initio simulations and the interpretation of a laser shock experiment on aluminum, probed by x-ray Thomson scattering (XRTS), is addressed. The ion-ion structure factor deduced from the XRTS elastic peak (ion feature) is only compatible with a strongly coupled out-of-equilibrium state. Orbital free molecular dynamics simulations with ions colder than the electrons are employed to interpret the experiment. The relevance of decoupled temperatures for ions and electrons is discussed. The possibility that it mimics a transient, or metastable, out-of-equilibrium state after melting is also suggested.

X-Ray Spectra from MHD Simulations of Accreting Black Holes

NASA Technical Reports Server (NTRS)

Schnittman, Jeremy D.; Noble, Scott C.; Krolik, Julian H.

2011-01-01

We present new global calculations of X-ray spectra from fully relativistic magneto-hydrodynamic (MHO) simulations of black hole (BH) accretion disks. With a self consistent radiative transfer code including Compton scattering and returning radiation, we can reproduce the predominant spectral features seen in decades of X-ray observations of stellar-mass BHs: a broad thermal peak around 1 keV, power-law continuum up to >100 keV, and a relativistically broadened iron fluorescent line. By varying the mass accretion rate, different spectral states naturally emerge: thermal-dominant, steep power-law, and low/hard. In addition to the spectral features, we briefly discuss applications to X-ray timing and polarization.

Optimization-based scatter estimation using primary modulation for computed tomography

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

Chen, Yi; Ma, Jingchen; Zhao, Jun, E-mail: junzhao

Purpose: Scatter reduces the image quality in computed tomography (CT), but scatter correction remains a challenge. A previously proposed primary modulation method simultaneously obtains the primary and scatter in a single scan. However, separating the scatter and primary in primary modulation is challenging because it is an underdetermined problem. In this study, an optimization-based scatter estimation (OSE) algorithm is proposed to estimate and correct scatter. Methods: In the concept of primary modulation, the primary is modulated, but the scatter remains smooth by inserting a modulator between the x-ray source and the object. In the proposed algorithm, an objective function ismore » designed for separating the scatter and primary. Prior knowledge is incorporated in the optimization-based framework to improve the accuracy of the estimation: (1) the primary is always positive; (2) the primary is locally smooth and the scatter is smooth; (3) the location of penumbra can be determined; and (4) the scatter-contaminated data provide knowledge about which part is smooth. Results: The simulation study shows that the edge-preserving weighting in OSE improves the estimation accuracy near the object boundary. Simulation study also demonstrates that OSE outperforms the two existing primary modulation algorithms for most regions of interest in terms of the CT number accuracy and noise. The proposed method was tested on a clinical cone beam CT, demonstrating that OSE corrects the scatter even when the modulator is not accurately registered. Conclusions: The proposed OSE algorithm improves the robustness and accuracy in scatter estimation and correction. This method is promising for scatter correction of various kinds of x-ray imaging modalities, such as x-ray radiography, cone beam CT, and the fourth-generation CT.« less

Wide-angle x-ray scattering and solid-state nuclear magnetic resonance data combined to test models for cellulose microfibrils in mung bean cell walls.

PubMed

Newman, Roger H; Hill, Stefan J; Harris, Philip J

2013-12-01

A synchrotron wide-angle x-ray scattering study of mung bean (Vigna radiata) primary cell walls was combined with published solid-state nuclear magnetic resonance data to test models for packing of (1→4)-β-glucan chains in cellulose microfibrils. Computer-simulated peak shapes, calculated for 36-chain microfibrils with perfect order or uncorrelated disorder, were sharper than those in the experimental diffractogram. Introducing correlated disorder into the models broaden the simulated peaks but only when the disorder was increased to unrealistic magnitudes. Computer-simulated diffractograms, calculated for 24- and 18-chain models, showed good fits to experimental data. Particularly good fits to both x-ray and nuclear magnetic resonance data were obtained for collections of 18-chain models with mixed cross-sectional shapes and occasional twinning. Synthesis of 18-chain microfibrils is consistent with a model for cellulose-synthesizing complexes in which three cellulose synthase polypeptides form a particle and six particles form a rosette.

The effect of X-ray scattering by water in the irradiation of cell cultures for the dosimetric characterization of a new prototype of IORT (Intra-Operative Radiation Therapy) device: Monte Carlo simulation and experimental validation.

PubMed

Ceccolini, E; Ferrari, P; Castelluccio, D M; Mostacci, D; Sumini, M

2013-10-01

The electron beam emitted backward by plasma focus devices is being considered as a radiation source for Intra-Operative Radiation Therapy (IORT) applications. Radiobiological investigations have been conducted to assess the potential of this new prototype of IORT device. A standard x-ray beam, ISO-H60, was used for comparison, irradiating cell cultures in a holder filled with an aqueous solution. The influence of scattering by the culture water and by the walls of the holder was investigated to determine their influence on the dose delivered to the cell culture. MCNPX simulations were run and experimental measurements conducted. The effect of scattering by the holder was found to be negligible; scattering by the culture water was determined to give an increase in dose of the order of 10%.

Mode-Locked Multichromatic X-Rays in a Seeded Free-Electron Laser for Single-Shot X-Ray Spectroscopy

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

Xiang, Dao; Ding, Yuantao; Raubenheimer, Tor

2012-05-10

We present the promise of generating gigawatt mode-locked multichromatic x rays in a seeded free-electron laser (FEL). We show that, by using a laser to imprint periodic modulation in electron beam phase space, a single-frequency coherent seed can be amplified and further translated to a mode-locked multichromatic output in an FEL. With this configuration the FEL output consists of a train of mode-locked ultrashort pulses which span a wide frequency gap with a series of equally spaced sharp lines. These gigawatt multichromatic x rays may potentially allow one to explore the structure and dynamics of a large number of atomicmore » states simultaneously. The feasibility of generating mode-locked x rays ranging from carbon K edge ({approx}284 eV) to copper L{sub 3} edge ({approx}931 eV) is confirmed with numerical simulation using the realistic parameters of the linac coherent light source (LCLS) and LCLS-II. We anticipate that the mode-locked multichromatic x rays in FELs may open up new opportunities in x-ray spectroscopy (i.e. resonant inelastic x-ray scattering, time-resolved scattering and spectroscopy, etc.).« less

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering.

PubMed

Wall, Michael E; Van Benschoten, Andrew H; Sauter, Nicholas K; Adams, Paul D; Fraser, James S; Terwilliger, Thomas C

2014-12-16

X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculations of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. Decomposition of the MD model into protein and solvent components indicates that protein-solvent interactions contribute substantially to the overall diffuse intensity. We conclude that diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.

A comprehensive simulation framework for imaging single particles and biomolecules at the European X-ray Free-Electron Laser

PubMed Central

Yoon, Chun Hong; Yurkov, Mikhail V.; Schneidmiller, Evgeny A.; Samoylova, Liubov; Buzmakov, Alexey; Jurek, Zoltan; Ziaja, Beata; Santra, Robin; Loh, N. Duane; Tschentscher, Thomas; Mancuso, Adrian P.

2016-01-01

The advent of newer, brighter, and more coherent X-ray sources, such as X-ray Free-Electron Lasers (XFELs), represents a tremendous growth in the potential to apply coherent X-rays to determine the structure of materials from the micron-scale down to the Angstrom-scale. There is a significant need for a multi-physics simulation framework to perform source-to-detector simulations for a single particle imaging experiment, including (i) the multidimensional simulation of the X-ray source; (ii) simulation of the wave-optics propagation of the coherent XFEL beams; (iii) atomistic modelling of photon-material interactions; (iv) simulation of the time-dependent diffraction process, including incoherent scattering; (v) assembling noisy and incomplete diffraction intensities into a three-dimensional data set using the Expansion-Maximisation-Compression (EMC) algorithm and (vi) phase retrieval to obtain structural information. We demonstrate the framework by simulating a single-particle experiment for a nitrogenase iron protein using parameters of the SPB/SFX instrument of the European XFEL. This exercise demonstrably yields interpretable consequences for structure determination that are crucial yet currently unavailable for experiment design. PMID:27109208

A comprehensive simulation framework for imaging single particles and biomolecules at the European X-ray Free-Electron Laser

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

Yoon, Chun Hong; Yurkov, Mikhail V.; Schneidmiller, Evgeny A.

The advent of newer, brighter, and more coherent X-ray sources, such as X-ray Free-Electron Lasers (XFELs), represents a tremendous growth in the potential to apply coherent X-rays to determine the structure of materials from the micron-scale down to the Angstrom-scale. There is a significant need for a multi-physics simulation framework to perform source-to-detector simulations for a single particle imaging experiment, including (i) the multidimensional simulation of the X-ray source; (ii) simulation of the wave-optics propagation of the coherent XFEL beams; (iii) atomistic modelling of photon-material interactions; (iv) simulation of the time-dependent diffraction process, including incoherent scattering; (v) assembling noisy andmore » incomplete diffraction intensities into a three-dimensional data set using the Expansion-Maximisation-Compression (EMC) algorithm and (vi) phase retrieval to obtain structural information. Furthermore, we demonstrate the framework by simulating a single-particle experiment for a nitrogenase iron protein using parameters of the SPB/SFX instrument of the European XFEL. This exercise demonstrably yields interpretable consequences for structure determination that are crucial yet currently unavailable for experiment design.« less

A comprehensive simulation framework for imaging single particles and biomolecules at the European X-ray Free-Electron Laser

DOE PAGES

Yoon, Chun Hong; Yurkov, Mikhail V.; Schneidmiller, Evgeny A.; ...

2016-04-25

The advent of newer, brighter, and more coherent X-ray sources, such as X-ray Free-Electron Lasers (XFELs), represents a tremendous growth in the potential to apply coherent X-rays to determine the structure of materials from the micron-scale down to the Angstrom-scale. There is a significant need for a multi-physics simulation framework to perform source-to-detector simulations for a single particle imaging experiment, including (i) the multidimensional simulation of the X-ray source; (ii) simulation of the wave-optics propagation of the coherent XFEL beams; (iii) atomistic modelling of photon-material interactions; (iv) simulation of the time-dependent diffraction process, including incoherent scattering; (v) assembling noisy andmore » incomplete diffraction intensities into a three-dimensional data set using the Expansion-Maximisation-Compression (EMC) algorithm and (vi) phase retrieval to obtain structural information. Furthermore, we demonstrate the framework by simulating a single-particle experiment for a nitrogenase iron protein using parameters of the SPB/SFX instrument of the European XFEL. This exercise demonstrably yields interpretable consequences for structure determination that are crucial yet currently unavailable for experiment design.« less

Thermal management and prototype testing of Compton scattering X-ray beam position monitor for the Advanced Photon Source Upgrade

NASA Astrophysics Data System (ADS)

Lee, S. H.; Yang, B. X.; Collins, J. T.; Ramanathan, M.

2017-02-01

Accurate and stable x-ray beam position monitors (XBPMs) are key elements in obtaining the desired user beam stability in the Advanced Photon Source Upgrade. In the next-generation XBPMs for the canted-undulator front ends, where two undulator beams are separated by 1.0 mrad, the lower beam power (<10 kW) per undulator allows us to explore lower-cost solutions based on Compton scattering from a diamond placed edge-on to the x-ray beam. Because of the high peak power density of the x-ray beams, this diamond experiences high temperatures and has to be clamped to a water-cooled heat spreader using thermal interface materials (TIMs), which play a key role in reducing the temperature of the diamond. To evaluate temperature changes through the interface via thermal simulations, the thermal contact resistance (TCR) of TIMs at an interface between two solid materials under even contact pressure must be known. This paper addresses the TCR measurements of several TIMs, including gold, silver, pyrolytic graphite sheet, and 3D graphene foam. In addition, a prototype of a Compton-scattering XBPM with diamond blades was installed at APS Beamline 24-ID-A in May 2015 and has been tested. This paper presents the design of the Compton-scattering XBPM, and compares thermal simulation results obtained for the diamond blade of this XBPM by the finite element method with in situ empirical measurements obtained by using reliable infrared technology.

Thermal management and prototype testing of Compton scattering X-ray beam position monitor for the Advanced Photon Source Upgrade.

PubMed

Lee, S H; Yang, B X; Collins, J T; Ramanathan, M

2017-02-01

Accurate and stable x-ray beam position monitors (XBPMs) are key elements in obtaining the desired user beam stability in the Advanced Photon Source Upgrade. In the next-generation XBPMs for the canted-undulator front ends, where two undulator beams are separated by 1.0 mrad, the lower beam power (<10 kW) per undulator allows us to explore lower-cost solutions based on Compton scattering from a diamond placed edge-on to the x-ray beam. Because of the high peak power density of the x-ray beams, this diamond experiences high temperatures and has to be clamped to a water-cooled heat spreader using thermal interface materials (TIMs), which play a key role in reducing the temperature of the diamond. To evaluate temperature changes through the interface via thermal simulations, the thermal contact resistance (TCR) of TIMs at an interface between two solid materials under even contact pressure must be known. This paper addresses the TCR measurements of several TIMs, including gold, silver, pyrolytic graphite sheet, and 3D graphene foam. In addition, a prototype of a Compton-scattering XBPM with diamond blades was installed at APS Beamline 24-ID-A in May 2015 and has been tested. This paper presents the design of the Compton-scattering XBPM, and compares thermal simulation results obtained for the diamond blade of this XBPM by the finite element method with in situ empirical measurements obtained by using reliable infrared technology.

A comprehensive model for x-ray projection imaging system efficiency and image quality characterization in the presence of scattered radiation

NASA Astrophysics Data System (ADS)

Monnin, P.; Verdun, F. R.; Bosmans, H.; Rodríguez Pérez, S.; Marshall, N. W.

2017-07-01

This work proposes a method for assessing the detective quantum efficiency (DQE) of radiographic imaging systems that include both the x-ray detector and the antiscatter device. Cascaded linear analysis of the antiscatter device efficiency (DQEASD) with the x-ray detector DQE is used to develop a metric of system efficiency (DQEsys); the new metric is then related to the existing system efficiency parameters of effective DQE (eDQE) and generalized DQE (gDQE). The effect of scatter on signal transfer was modelled through its point spread function (PSF), leading to an x-ray beam transfer function (BTF) that multiplies with the classical presampling modulation transfer function (MTF) to give the system MTF. Expressions are then derived for the influence of scattered radiation on signal-difference to noise ratio (SDNR) and contrast-detail (c-d) detectability. The DQEsys metric was tested using two digital mammography systems, for eight x-ray beams (four with and four without scatter), matched in terms of effective energy. The model was validated through measurements of contrast, SDNR and MTF for poly(methyl)methacrylate thicknesses covering the range of scatter fractions expected in mammography. The metric also successfully predicted changes in c-d detectability for different scatter conditions. Scatter fractions for the four beams with scatter were established with the beam stop method using an extrapolation function derived from the scatter PSF, and validated through Monte Carlo (MC) simulations. Low-frequency drop of the MTF from scatter was compared to both theory and MC calculations. DQEsys successfully quantified the influence of the grid on SDNR and accurately gave the break-even object thickness at which system efficiency was improved by the grid. The DQEsys metric is proposed as an extension of current detector characterization methods to include a performance evaluation in the presence of scattered radiation, with an antiscatter device in place.

Cyclotron resonant scattering feature simulations. II. Description of the CRSF simulation process

NASA Astrophysics Data System (ADS)

Schwarm, F.-W.; Ballhausen, R.; Falkner, S.; Schönherr, G.; Pottschmidt, K.; Wolff, M. T.; Becker, P. A.; Fürst, F.; Marcu-Cheatham, D. M.; Hemphill, P. B.; Sokolova-Lapa, E.; Dauser, T.; Klochkov, D.; Ferrigno, C.; Wilms, J.

2017-05-01

Context. Cyclotron resonant scattering features (CRSFs) are formed by scattering of X-ray photons off quantized plasma electrons in the strong magnetic field (of the order 1012 G) close to the surface of an accreting X-ray pulsar. Due to the complex scattering cross-sections, the line profiles of CRSFs cannot be described by an analytic expression. Numerical methods, such as Monte Carlo (MC) simulations of the scattering processes, are required in order to predict precise line shapes for a given physical setup, which can be compared to observations to gain information about the underlying physics in these systems. Aims: A versatile simulation code is needed for the generation of synthetic cyclotron lines. Sophisticated geometries should be investigatable by making their simulation possible for the first time. Methods: The simulation utilizes the mean free path tables described in the first paper of this series for the fast interpolation of propagation lengths. The code is parallelized to make the very time-consuming simulations possible on convenient time scales. Furthermore, it can generate responses to monoenergetic photon injections, producing Green's functions, which can be used later to generate spectra for arbitrary continua. Results: We develop a new simulation code to generate synthetic cyclotron lines for complex scenarios, allowing for unprecedented physical interpretation of the observed data. An associated XSPEC model implementation is used to fit synthetic line profiles to NuSTAR data of Cep X-4. The code has been developed with the main goal of overcoming previous geometrical constraints in MC simulations of CRSFs. By applying this code also to more simple, classic geometries used in previous works, we furthermore address issues of code verification and cross-comparison of various models. The XSPEC model and the Green's function tables are available online (see link in footnote, page 1).

Thorough small-angle X-ray scattering analysis of the instability of liquid micro-jets in air.

PubMed

Marmiroli, Benedetta; Cacho-Nerin, Fernando; Sartori, Barbara; Pérez, Javier; Amenitsch, Heinz

2014-01-01

Liquid jets are of interest, both for their industrial relevance and for scientific applications (more important, in particular for X-rays, after the advent of free-electron lasers that require liquid jets as sample carrier). Instability mechanisms have been described theoretically and by numerical simulation, but confirmed by few experimental techniques. In fact, these are mainly based on cameras, which is limited by the imaging resolution, and on light scattering, which is hindered by absorption, reflection, Mie scattering and multiple scattering due to complex air/liquid interfaces during jet break-up. In this communication it is demonstrated that synchrotron small-angle X-ray scattering (SAXS) can give quantitative information on liquid jet dynamics at the nanoscale, by detecting time-dependent morphology and break-up length. Jets ejected from circular tubes of different diameters (100-450 µm) and speeds (0.7-21 m s(-1)) have been explored to cover the Rayleigh and first wind-induced regimes. Various solvents (water, ethanol, 2-propanol) and their mixtures have been examined. The determination of the liquid jet behaviour becomes essential, as it provides background data in subsequent studies of chemical and biological reactions using SAXS or X-ray diffraction based on synchrotron radiation and free-electron lasers.

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

DOE PAGES

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

2017-04-06

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

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

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

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

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

Energy response calibration of photon-counting detectors using x-ray fluorescence: a feasibility study.

PubMed

Cho, H-M; Ding, H; Ziemer, B P; Molloi, S

2014-12-07

Accurate energy calibration is critical for the application of energy-resolved photon-counting detectors in spectral imaging. The aim of this study is to investigate the feasibility of energy response calibration and characterization of a photon-counting detector using x-ray fluorescence. A comprehensive Monte Carlo simulation study was performed using Geant4 Application for Tomographic Emission (GATE) to investigate the optimal technique for x-ray fluorescence calibration. Simulations were conducted using a 100 kVp tungsten-anode spectra with 2.7 mm Al filter for a single pixel cadmium telluride (CdTe) detector with 3 × 3 mm(2) in detection area. The angular dependence of x-ray fluorescence and scatter background was investigated by varying the detection angle from 20° to 170° with respect to the beam direction. The effects of the detector material, shape, and size on the recorded x-ray fluorescence were investigated. The fluorescent material size effect was considered with and without the container for the fluorescent material. In order to provide validation for the simulation result, the angular dependence of x-ray fluorescence from five fluorescent materials was experimentally measured using a spectrometer. Finally, eleven of the fluorescent materials were used for energy calibration of a CZT-based photon-counting detector. The optimal detection angle was determined to be approximately at 120° with respect to the beam direction, which showed the highest fluorescence to scatter ratio (FSR) with a weak dependence on the fluorescent material size. The feasibility of x-ray fluorescence for energy calibration of photon-counting detectors in the diagnostic x-ray energy range was verified by successfully calibrating the energy response of a CZT-based photon-counting detector. The results of this study can be used as a guideline to implement the x-ray fluorescence calibration method for photon-counting detectors in a typical imaging laboratory.

Energy response calibration of photon-counting detectors using x-ray fluorescence: a feasibility study

NASA Astrophysics Data System (ADS)

Cho, H.-M.; Ding, H.; Ziemer, BP; Molloi, S.

2014-12-01

Accurate energy calibration is critical for the application of energy-resolved photon-counting detectors in spectral imaging. The aim of this study is to investigate the feasibility of energy response calibration and characterization of a photon-counting detector using x-ray fluorescence. A comprehensive Monte Carlo simulation study was performed using Geant4 Application for Tomographic Emission (GATE) to investigate the optimal technique for x-ray fluorescence calibration. Simulations were conducted using a 100 kVp tungsten-anode spectra with 2.7 mm Al filter for a single pixel cadmium telluride (CdTe) detector with 3  ×  3 mm2 in detection area. The angular dependence of x-ray fluorescence and scatter background was investigated by varying the detection angle from 20° to 170° with respect to the beam direction. The effects of the detector material, shape, and size on the recorded x-ray fluorescence were investigated. The fluorescent material size effect was considered with and without the container for the fluorescent material. In order to provide validation for the simulation result, the angular dependence of x-ray fluorescence from five fluorescent materials was experimentally measured using a spectrometer. Finally, eleven of the fluorescent materials were used for energy calibration of a CZT-based photon-counting detector. The optimal detection angle was determined to be approximately at 120° with respect to the beam direction, which showed the highest fluorescence to scatter ratio (FSR) with a weak dependence on the fluorescent material size. The feasibility of x-ray fluorescence for energy calibration of photon-counting detectors in the diagnostic x-ray energy range was verified by successfully calibrating the energy response of a CZT-based photon-counting detector. The results of this study can be used as a guideline to implement the x-ray fluorescence calibration method for photon-counting detectors in a typical imaging laboratory.

Energy response calibration of photon-counting detectors using X-ray fluorescence: a feasibility study

PubMed Central

Cho, H-M; Ding, H; Ziemer, BP; Molloi, S

2014-01-01

Accurate energy calibration is critical for the application of energy-resolved photon-counting detectors in spectral imaging. The aim of this study is to investigate the feasibility of energy response calibration and characterization of a photon-counting detector using X-ray fluorescence. A comprehensive Monte Carlo simulation study was performed using Geant4 Application for Tomographic Emission (GATE) to investigate the optimal technique for X-ray fluorescence calibration. Simulations were conducted using a 100 kVp tungsten-anode spectra with 2.7 mm Al filter for a single pixel cadmium telluride (CdTe) detector with 3 × 3 mm2 in detection area. The angular dependence of X-ray fluorescence and scatter background was investigated by varying the detection angle from 20° to 170° with respect to the beam direction. The effects of the detector material, shape, and size on the recorded X-ray fluorescence were investigated. The fluorescent material size effect was considered with and without the container for the fluorescent material. In order to provide validation for the simulation result, the angular dependence of X-ray fluorescence from five fluorescent materials was experimentally measured using a spectrometer. Finally, eleven of the fluorescent materials were used for energy calibration of a CZT-based photon-counting detector. The optimal detection angle was determined to be approximately at 120° with respect to the beam direction, which showed the highest fluorescence to scatter ratio (FSR) with a weak dependence on the fluorescent material size. The feasibility of X-ray fluorescence for energy calibration of photon-counting detectors in the diagnostic X-ray energy range was verified by successfully calibrating the energy response of a CZT-based photon-counting detector. The results of this study can be used as a guideline to implement the X-ray fluorescence calibration method for photon-counting detectors in a typical imaging laboratory. PMID:25369288

Resonant soft X-ray scattering for polymer materials

DOE PAGES

Liu, Feng; Brady, Michael A.; Wang, Cheng

2016-04-16

Resonant Soft X-ray Scattering (RSoXS) was developed within the last few years, and the first dedicated resonant soft X-ray scattering beamline for soft materials was constructed at the Advanced Light Source, LBNL. RSoXS combines soft X-ray spectroscopy with X-ray scattering and thus offers statistical information for 3D chemical morphology over a large length scale range from nanometers to micrometers. Using RSoXS to characterize multi-length scale soft materials with heterogeneous chemical structures, we have demonstrated that soft X-ray scattering is a unique complementary technique to conventional hard X-ray and neutron scattering. Its unique chemical sensitivity, large accessible size scale, molecular bondmore » orientation sensitivity with polarized X-rays, and high coherence have shown great potential for chemically specific structural characterization for many classes of materials.« less

Backscatter of hard X-rays in the solar atmosphere. [Calculating the reflectance of solar x ray emission

NASA Technical Reports Server (NTRS)

Bai, T.; Ramaty, R.

1977-01-01

The solar photosphere backscatters a substantial fraction of the hard X rays from solar flares incident upon it. This reflection was studied using a Monte Carlo simulation which takes into account Compton scattering and photo-electric absorption. Both isotropic and anisotropic X ray sources are considered. The bremsstrahlung from an anisotropic distribution of electrons are evaluated. By taking the reflection into account, the inconsistency is removed between recent observational data regarding the center-to-limb variation of solar X ray emission and the predictions of models in which accelerated electrons are moving down toward the photosphere.

Stimulated Electronic X-Ray Raman Scattering

NASA Astrophysics Data System (ADS)

Weninger, Clemens; Purvis, Michael; Ryan, Duncan; London, Richard A.; Bozek, John D.; Bostedt, Christoph; Graf, Alexander; Brown, Gregory; Rocca, Jorge J.; Rohringer, Nina

2013-12-01

We demonstrate strong stimulated inelastic x-ray scattering by resonantly exciting a dense gas target of neon with femtosecond, high-intensity x-ray pulses from an x-ray free-electron laser (XFEL). A small number of lower energy XFEL seed photons drive an avalanche of stimulated resonant inelastic x-ray scattering processes that amplify the Raman scattering signal by several orders of magnitude until it reaches saturation. Despite the large overall spectral width, the internal spiky structure of the XFEL spectrum determines the energy resolution of the scattering process in a statistical sense. This is demonstrated by observing a stochastic line shift of the inelastically scattered x-ray radiation. In conjunction with statistical methods, XFELs can be used for stimulated resonant inelastic x-ray scattering, with spectral resolution smaller than the natural width of the core-excited, intermediate state.

The scatter and evolution of the global hot gas properties of simulated galaxy cluster populations

NASA Astrophysics Data System (ADS)

Le Brun, Amandine M. C.; McCarthy, Ian G.; Schaye, Joop; Ponman, Trevor J.

2017-04-01

We use the cosmo-OverWhelmingly Large Simulation (cosmo-OWLS) suite of cosmological hydrodynamical simulations to investigate the scatter and evolution of the global hot gas properties of large simulated populations of galaxy groups and clusters. Our aim is to compare the predictions of different physical models and to explore the extent to which commonly adopted assumptions in observational analyses (e.g. self-similar evolution) are violated. We examine the relations between (true) halo mass and the X-ray temperature, X-ray luminosity, gas mass, Sunyaev-Zel'dovich (SZ) flux, the X-ray analogue of the SZ flux (YX) and the hydrostatic mass. For the most realistic models, which include active galactic nuclei (AGN) feedback, the slopes of the various mass-observable relations deviate substantially from the self-similar ones, particularly at late times and for low-mass clusters. The amplitude of the mass-temperature relation shows negative evolution with respect to the self-similar prediction (I.e. slower than the prediction) for all models, driven by an increase in non-thermal pressure support at higher redshifts. The AGN models predict strong positive evolution of the gas mass fractions at low halo masses. The SZ flux and YX show positive evolution with respect to self-similarity at low mass but negative evolution at high mass. The scatter about the relations is well approximated by log-normal distributions, with widths that depend mildly on halo mass. The scatter decreases significantly with increasing redshift. The exception is the hydrostatic mass-halo mass relation, for which the scatter increases with redshift. Finally, we discuss the relative merits of various hot gas-based mass proxies.

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

PubMed

Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

2013-11-13

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

Structural Significance of Lipid Diversity as Studied by Small Angle Neutron and X-ray Scattering

DOE PAGES

Kučerka, Norbert; Heberle, Frederick A.; Pan, Jianjun; ...

2015-09-21

In this paper, we review recent developments in the rapidly growing field of membrane biophysics, with a focus on the structural properties of single lipid bilayers determined by different scattering techniques, namely neutron and X-ray scattering. The need for accurate lipid structural properties is emphasized by the sometimes conflicting results found in the literature, even in the case of the most studied lipid bilayers. Increasingly, accurate and detailed structural models require more experimental data, such as those from contrast varied neutron scattering and X-ray scattering experiments that are jointly refined with molecular dynamics simulations. This experimental and computational approach producesmore » robust bilayer structural parameters that enable insights, for example, into the interplay between collective membrane properties and its components (e.g., hydrocarbon chain length and unsaturation, and lipid headgroup composition). Finally, from model studies such as these, one is better able to appreciate how a real biological membrane can be tuned by balancing the contributions from the lipid’s different moieties (e.g., acyl chains, headgroups, backbones, etc.).« less

The complex ion structure of warm dense carbon measured by spectrally resolved x-ray scattering

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

Kraus, D.; Barbrel, B.; Falcone, R. W.

2015-05-15

We present measurements of the complex ion structure of warm dense carbon close to the melting line at pressures around 100 GPa. High-pressure samples were created by laser-driven shock compression of graphite and probed by intense laser-generated x-ray sources with photon energies of 4.75 keV and 4.95 keV. High-efficiency crystal spectrometers allow for spectrally resolving the scattered radiation. Comparing the ratio of elastically and inelastically scattered radiation, we find evidence for a complex bonded liquid that is predicted by ab-initio quantum simulations showing the influence of chemical bonds under these conditions. Using graphite samples of different initial densities we demonstrate the capability ofmore » spectrally resolved x-ray scattering to monitor the carbon solid-liquid transition at relatively constant pressure of 150 GPa. Showing first single-pulse scattering spectra from cold graphite of unprecedented quality recorded at the Linac Coherent Light Source, we demonstrate the outstanding possibilities for future high-precision measurements at 4th Generation Light Sources.« less

SU-C-204-06: Monte Carlo Dose Calculation for Kilovoltage X-Ray-Psoralen Activated Cancer Therapy (X-PACT): Preliminary Results

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

Mein, S; Gunasingha, R; Nolan, M

Purpose: X-PACT is an experimental cancer therapy where kV x-rays are used to photo-activate anti-cancer therapeutics through phosphor intermediaries (phosphors that absorb x-rays and re-radiate as UV light). Clinical trials in pet dogs are currently underway (NC State College of Veterinary Medicine) and an essential component is the ability to model the kV dose in these dogs. Here we report the commissioning and characterization of a Monte Carlo (MC) treatment planning simulation tool to calculate X-PACT radiation doses in canine trials. Methods: FLUKA multi-particle MC simulation package was used to simulate a standard X-PACT radiation treatment beam of 80kVp withmore » the Varian OBI x-ray source geometry. The beam quality was verified by comparing measured and simulated attenuation of the beam by various thicknesses of aluminum (2–4.6 mm) under narrow beam conditions (HVL). The beam parameters at commissioning were then corroborated using MC, characterized and verified with empirically collected commissioning data, including: percent depth dose curves (PDD), back-scatter factors (BSF), collimator scatter factor(s), and heel effect, etc. All simulations were conducted for N=30M histories at M=100 iterations. Results: HVL and PDD simulation data agreed with an average percent error of 2.42%±0.33 and 6.03%±1.58, respectively. The mean square error (MSE) values for HVL and PDD (0.07% and 0.50%) were low, as expected; however, longer simulations are required to validate convergence to the expected values. Qualitatively, pre- and post-filtration source spectra matched well with 80kVp references generated via SPEKTR software. Further validation of commissioning data simulation is underway in preparation for first-time 3D dose calculations with canine CBCT data. Conclusion: We have prepared a Monte Carlo simulation capable of accurate dose calculation for use with ongoing X-PACT canine clinical trials. Preliminary results show good agreement with measured data and hold promise for accurate quantification of dose for this novel psoralen X-ray therapy. Funding Support, Disclosures, & Conflict of Interest: The Monte Carlo simulation work was not funded; Drs. Adamson & Oldham have received funding from Immunolight LLC for X-PACT research.« less

Simulation of Forward and Inverse X-ray Scattering From Shocked Materials

NASA Astrophysics Data System (ADS)

Barber, John; Marksteiner, Quinn; Barnes, Cris

2012-02-01

The next generation of high-intensity, coherent light sources should generate sufficient brilliance to perform in-situ coherent x-ray diffraction imaging (CXDI) of shocked materials. In this work, we present beginning-to-end simulations of this process. This includes the calculation of the partially-coherent intensity profiles of self-amplified stimulated emission (SASE) x-ray free electron lasers (XFELs), as well as the use of simulated, shocked molecular-dynamics-based samples to predict the evolution of the resulting diffraction patterns. In addition, we will explore the corresponding inverse problem by performing iterative phase retrieval to generate reconstructed images of the simulated sample. The development of these methods in the context of materials under extreme conditions should provide crucial insights into the design and capabilities of shocked in-situ imaging experiments.

X-ray optical simulations supporting advanced commissioning of the coherent hard x-ray beamline at NSLS-II

NASA Astrophysics Data System (ADS)

Wiegart, L.; Rakitin, M.; Fluerasu, A.; Chubar, O.

2017-08-01

We present the application of fully- and partially-coherent synchrotron radiation wavefront propagation simulation functions, implemented in the "Synchrotron Radiation Workshop" computer code, to create a `virtual beamline' mimicking the Coherent Hard X-ray scattering beamline at NSLS-II. The beamline simulation includes all optical beamline components, such as the insertion device, mirror with metrology data, slits, double crystal monochromator and refractive focusing elements (compound refractive lenses and kinoform lenses). A feature of this beamline is the exploitation of X-ray beam coherence, boosted by the low-emittance NSLS-II storage-ring, for techniques such as X-ray Photon Correlation Spectroscopy or Coherent Diffraction Imaging. The key performance parameters are the degree of Xray beam coherence and photon flux, and the trade-off between them needs to guide the beamline settings for specific experimental requirements. Simulations of key performance parameters are compared to measurements obtained during beamline commissioning, and include the spectral flux of the undulator source, the degree of transverse coherence as well as focal spot sizes.

Resonant inelastic X-ray scattering spectrometer with 25meV resolution at the Cu K -edge

DOE PAGES

Ketenoglu, Didem; Harder, Manuel; Klementiev, Konstantin; ...

2015-06-27

An unparalleled resolution is reported with an inelastic X-ray scattering instrument at the CuK-edge. Based on a segmented concave analyzer, featuring single-crystal quartz (SiO 2) pixels, the spectrometer delivers a resolution near 25meV (FWHM) at 8981eV. Besides the quartz analyzer, the performance of the spectrometer relies on a four-bounce Si(553) high-resolution monochromator and focusing Kirkpatrick–Baez optics. The measured resolution agrees with the ray-tracing simulation of an ideal spectrometer. The performance of the spectrometer is demonstrated by reproducing the phonon dispersion curve of a beryllium single-crystal.

Dose comparison between conventional and quasi-monochromatic systems for diagnostic radiology

NASA Astrophysics Data System (ADS)

Baldelli, P.; Taibi, A.; Tuffanelli, A.; Gambaccini, M.

2004-09-01

Several techniques have been introduced in the last year to reduce the dose to the patient by minimizing the risk of tumour induced by radiation. In this work the radiological potential of dose reduction in quasi-monochromatic spectra produced via mosaic crystal Bragg diffraction has been evaluated, and a comparison with conventional spectra has been performed for four standard examinations: head, chest, abdomen and lumbar sacral spine. We have simulated quasi-monochromatic x-rays with the Shadow code, and conventional spectra with the Spectrum Processor. By means of the PCXMC software, we have simulated four examinations according to parameters established by the European Guidelines, and calculated absorbed dose for principal organs and the effective dose. Simulations of quasi-monochromatic laminar beams have been performed without anti-scatter grid, because of their inherent scatter geometry, and compared with simulations with conventional beams with anti-scatter grids. Results have shown that the dose reduction due to the introduction of quasi-monochromatic x-rays depends on different parameters related to the quality of the beam, the organ composition and the anti-scatter grid. With parameters chosen in this study a significant dose reduction can be achieved for two out of four kinds of examination.

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

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

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

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

Wide-Angle X-Ray Scattering and Solid-State Nuclear Magnetic Resonance Data Combined to Test Models for Cellulose Microfibrils in Mung Bean Cell Walls1

PubMed Central

Newman, Roger H.; Hill, Stefan J.; Harris, Philip J.

2013-01-01

A synchrotron wide-angle x-ray scattering study of mung bean (Vigna radiata) primary cell walls was combined with published solid-state nuclear magnetic resonance data to test models for packing of (1→4)-β-glucan chains in cellulose microfibrils. Computer-simulated peak shapes, calculated for 36-chain microfibrils with perfect order or uncorrelated disorder, were sharper than those in the experimental diffractogram. Introducing correlated disorder into the models broaden the simulated peaks but only when the disorder was increased to unrealistic magnitudes. Computer-simulated diffractograms, calculated for 24- and 18-chain models, showed good fits to experimental data. Particularly good fits to both x-ray and nuclear magnetic resonance data were obtained for collections of 18-chain models with mixed cross-sectional shapes and occasional twinning. Synthesis of 18-chain microfibrils is consistent with a model for cellulose-synthesizing complexes in which three cellulose synthase polypeptides form a particle and six particles form a rosette. PMID:24154621

A proposal for an open source graphical environment for simulating x-ray optics

NASA Astrophysics Data System (ADS)

Sanchez del Rio, Manuel; Rebuffi, Luca; Demsar, Janez; Canestrari, Niccolo; Chubar, Oleg

2014-09-01

A new graphic environment to drive X-ray optics simulation packages such as SHADOW and SRW is proposed. The aim is to simulate a virtual experiment, including the description of the electron beam and simulate the emitted radiation, the optics, the scattering by the sample and radiation detection. Python is chosen as common interaction language. The ingredients of the new application, a glossary of variables for optical component, the selection of visualization tools, and the integration of all these components in a high level workflow environment built on Orange are presented.

Physics and Computational Methods for X-ray Scatter Estimation and Correction in Cone-Beam Computed Tomography

NASA Astrophysics Data System (ADS)

Bootsma, Gregory J.

X-ray scatter in cone-beam computed tomography (CBCT) is known to reduce image quality by introducing image artifacts, reducing contrast, and limiting computed tomography (CT) number accuracy. The extent of the effect of x-ray scatter on CBCT image quality is determined by the shape and magnitude of the scatter distribution in the projections. A method to allay the effects of scatter is imperative to enable application of CBCT to solve a wider domain of clinical problems. The work contained herein proposes such a method. A characterization of the scatter distribution through the use of a validated Monte Carlo (MC) model is carried out. The effects of imaging parameters and compensators on the scatter distribution are investigated. The spectral frequency components of the scatter distribution in CBCT projection sets are analyzed using Fourier analysis and found to reside predominately in the low frequency domain. The exact frequency extents of the scatter distribution are explored for different imaging configurations and patient geometries. Based on the Fourier analysis it is hypothesized the scatter distribution can be represented by a finite sum of sine and cosine functions. The fitting of MC scatter distribution estimates enables the reduction of the MC computation time by diminishing the number of photon tracks required by over three orders of magnitude. The fitting method is incorporated into a novel scatter correction method using an algorithm that simultaneously combines multiple MC scatter simulations. Running concurrent MC simulations while simultaneously fitting the results allows for the physical accuracy and flexibility of MC methods to be maintained while enhancing the overall efficiency. CBCT projection set scatter estimates, using the algorithm, are computed on the order of 1--2 minutes instead of hours or days. Resulting scatter corrected reconstructions show a reduction in artifacts and improvement in tissue contrast and voxel value accuracy.

Structural studies of liquid Co–Sn alloys

PubMed Central

Yakymovych, A.; Shtablavyi, I.; Mudry, S.

2014-01-01

An analysis of the structure features of liquid Co–Sn alloys has been performed by means of X-ray diffraction method, viscosity coefficient analysis and computer simulation method. The X-ray diffraction investigations were carried out over a wide concentration range at the temperature 1473 K. It was found that the structure of these alloys can be described in the frame of independent X-ray scattering model. The viscosity coefficient was calculated by an excess entropy scaling and compared with experimental data. PMID:25328282

Characterization of Protein Flexibility Using Small-Angle X-Ray Scattering and Amplified Collective Motion Simulations

PubMed Central

Wen, Bin; Peng, Junhui; Zuo, Xiaobing; Gong, Qingguo; Zhang, Zhiyong

2014-01-01

Large-scale flexibility within a multidomain protein often plays an important role in its biological function. Despite its inherent low resolution, small-angle x-ray scattering (SAXS) is well suited to investigate protein flexibility and determine, with the help of computational modeling, what kinds of protein conformations would coexist in solution. In this article, we develop a tool that combines SAXS data with a previously developed sampling technique called amplified collective motions (ACM) to elucidate structures of highly dynamic multidomain proteins in solution. We demonstrate the use of this tool in two proteins, bacteriophage T4 lysozyme and tandem WW domains of the formin-binding protein 21. The ACM simulations can sample the conformational space of proteins much more extensively than standard molecular dynamics (MD) simulations. Therefore, conformations generated by ACM are significantly better at reproducing the SAXS data than are those from MD simulations. PMID:25140431

Lattice dynamics of a rotor-stator molecular crystal: Fullerene-cubane C60ṡC8H8

NASA Astrophysics Data System (ADS)

Bousige, Colin; Rols, Stéphane; Cambedouzou, Julien; Verberck, Bart; Pekker, Sándor; Kováts, Éva; Durkó, Gábor; Jalsovsky, István; Pellegrini, Éric; Launois, Pascale

2010-11-01

The dynamics of fullerene-cubane (C60ṡC8H8) cocrystal is studied combining experimental [x-ray diffuse scattering, quasielastic and inelastic neutron scattering (INS)] and simulation (molecular dynamics) investigations. Neutron scattering gives direct evidence of the free rotation of fullerenes and of the libration of cubanes in the high-temperature phase, validating the “rotor-stator” description of this molecular system. X-ray diffuse scattering shows that orientational disorder survives the order/disorder transition in the low-temperature phase, although the loss of fullerene isotropic rotational diffusion is featured by the appearance of a 2.2 meV mode in the INS spectra. The coupling between INS and simulations allows identifying a degeneracy lift of the cubane librations in the low temperature phase, which is used as a tool for probing the environment of cubane in this phase and for getting further insights into the phase transition mechanism.

Monte Carlo simulations for 20 MV X-ray spectrum reconstruction of a linear induction accelerator

NASA Astrophysics Data System (ADS)

Wang, Yi; Li, Qin; Jiang, Xiao-Guo

2012-09-01

To study the spectrum reconstruction of the 20 MV X-ray generated by the Dragon-I linear induction accelerator, the Monte Carlo method is applied to simulate the attenuations of the X-ray in the attenuators of different thicknesses and thus provide the transmission data. As is known, the spectrum estimation from transmission data is an ill-conditioned problem. The method based on iterative perturbations is employed to derive the X-ray spectra, where initial guesses are used to start the process. This algorithm takes into account not only the minimization of the differences between the measured and the calculated transmissions but also the smoothness feature of the spectrum function. In this work, various filter materials are put to use as the attenuator, and the condition for an accurate and robust solution of the X-ray spectrum calculation is demonstrated. The influences of the scattering photons within different intervals of emergence angle on the X-ray spectrum reconstruction are also analyzed.

[Development of cloud chamber having thin-film entrance windows and proposal of practical training for beginners using X-ray equipment and unsealed radioactive material].

PubMed

Konishi, Yuki; Hayashi, Hiroaki; Takegami, Kazuki; Fukuda, Ikuma; Ueno, Junji

2014-01-01

A cloud chamber is a detector that can visualize the tracks of charged particles. Hayashi, et al. suggested a visualization experiment in which X-rays generated by diagnostic X-ray equipment were directed into a cloud chamber; however, there was a problem in that the wall of the cloud chamber scattered the incoming X-rays. In this study, we developed a new cloud chamber with entrance windows. Because these windows are made of thin film, we were able to direct the X-rays through them without contamination by scattered X-rays from the cloud chamber wall. We have newly proposed an experiment in which beta-particles emitted from radioisotopes are directed into a cloud chamber. We place shielding material in the cloud chamber and visualize the various shielding effects seen with the material positioned in different ways. During the experiment, electrons scattered in the air were measured quantitatively using GM counters. We explained the physical phenomena in the cloud chamber using Monte Carlo simulation code EGS5. Because electrons follow a tortuous path in air, the shielding material must be placed appropriately to be able to effectively block their emissions. Visualization of the tracks of charged particles in this experiment proved effective for instructing not only trainee radiological technologists but also different types of healthcare professionals.

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

DOE PAGES

Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; ...

2014-12-01

X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculationsmore » of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. The decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. In conclusion, diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.« less

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

PubMed Central

Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; Adams, Paul D.; Fraser, James S.; Terwilliger, Thomas C.

2014-01-01

X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculations of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. Decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. We conclude that diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions. PMID:25453071

Electron-excited energy dispersive x-ray spectrometry in the variable pressure scanning electron microscope (EDS/VPSEM): it's not microanalysis anymore!

NASA Astrophysics Data System (ADS)

Newbury, Dale E.; Ritchie, Nicholas W. M.

2015-10-01

X-ray spectra suffer significantly degraded spatial resolution when measured in the variable-pressure scanning electron microscope (VPSEM, chamber pressure 1 Pa to 2500 Pa) as compared to highvacuum SEM (operating pressure < 10 mPa). Depending on the gas path length, electrons that are scattered hundreds of micrometers outside the focused beam can contribute 90% or more of the measured spectrum. Monte Carlo electron trajectory simulation, available in NIST DTSA-II, models the gas scattering and simulates mixed composition targets, e.g., particle on substrate. The impact of gas scattering at the major (C > 0.1 mass fraction), minor (0.01 <= C <= 0.1), and trace (C < 0.01) constituent levels can be estimated. NIST DTSA-II for Java-platforms is available free at: http://www.cstl.nist.gov/div837/837.02/epq/dtsa2/index.html).

Thermal management and prototype testing of Compton scattering X-ray beam position monitor for the Advanced Photon Source Upgrade

DOE PAGES

Lee, S. H.; Yang, B. X.; Collins, J. T.; ...

2017-02-07

Accurate and stable x-ray beam position monitors (XBPMs) are key elements in obtaining the desired user beam stability in the Advanced Photon Source Upgrade. In the next-generation XBPMs for the canted-undulator front ends, where two undulator beams are separated by 1.0 mrad, the lower beam power (<10 kW) per undulator allows us to explore lower-cost solutions based on Compton scattering from a diamond placed edge-on to the x-ray beam. Because of the high peak power density of the x-ray beams, this diamond experiences high temperatures and has to be clamped to a water-cooled heat spreader using thermal interface materials (TIMs),more » which play a key role in reducing the temperature of the diamond. To evaluate temperature changes through the interface via thermal simulations, the thermal contact resistance (TCR) of TIMs at an interface between two solid materials under even contact pressure must be known. This paper addresses the TCR measurements of several TIMs, including gold, silver, pyrolytic graphite sheet, and 3D graphene foam. In addition, a prototype of a Compton-scattering XBPM with diamond blades was installed at APS Beamline 24-ID-A in May 2015 and has been tested. This study presents the design of the Compton-scattering XBPM, and compares thermal simulation results obtained for the diamond blade of this XBPM by the finite element method with in situ empirical measurements obtained by using reliable infrared technology.« less

Inelastic X-ray Scattering Measurements of Ionization in Warm, Dense Matter

NASA Astrophysics Data System (ADS)

Davis, Paul F.

In this work we demonstrate spectrally resolved x-ray scattering from electron-plasma waves in shock-compressed deuterium and proton-heated matter. Because the spectral signature of inelastic x-ray scattering is strongly dependent on the free electron density of the system, it is used to infer ionization in dynamically heated samples. Using 2-6 ns, 500 J laser pulses from LLNL's Janus laser, we shocked liquid deuterium to pressures approaching 50 GPa, reaching compressions of 4 times liquid density. A second laser produced intense 2 keV x-rays. By collecting and spectrally dispersing forward scattered photons at 45°, the onset of ionization was detected at compressions of about 3 times in the form of plasmon oscillations. Backscattered x-rays bolstered this observation by measuring the free electron distribution through Compton scattering. Comparison with simulations shows very close agreement between the pressure dependence of ionization and molecular dissociation in dynamically compressed deuterium. In a second set of experiments, a 10 ps, 200 J Titan laser pulse was split into two beams. One created a stream of MeV protons to heat samples of boron and boron-nitride and the other pumped 4.5 keV K-alpha radiation in a titanium foil to probe the hot target. We observed scattered x-rays 300 ps after heating, noting a strong difference in average ionization between the two target materials at temperatures of 16 eV and very similar mass densities. Comparison with electron structure calculations suggests that this difference is due to a persistence of long-range ion structure in BN resulting in high-temperature band structure. These results underscore the importance of understanding the complex electron structure of materials even at electron-volt temperatures and gigapascal pressures. Our results provide new data to guide the theoretical modeling of warm, dense matter important to understanding giant planets and inertial fusion targets.

Direct detection of x-rays for protein crystallography employing a thick, large area CCD

DOEpatents

Atac, Muzaffer; McKay, Timothy

1999-01-01

An apparatus and method for directly determining the crystalline structure of a protein crystal. The crystal is irradiated by a finely collimated x-ray beam. The interaction of the x-ray beam with the crystal produces scattered x-rays. These scattered x-rays are detected by means of a large area, thick CCD which is capable of measuring a significant number of scattered x-rays which impact its surface. The CCD is capable of detecting the position of impact of the scattered x-ray on the surface of the CCD and the quantity of scattered x-rays which impact the same cell or pixel. This data is then processed in real-time and the processed data is outputted to produce a image of the structure of the crystal. If this crystal is a protein the molecular structure of the protein can be determined from the data received.

Calculated X-ray Intensities Using Monte Carlo Algorithms: A Comparison to Experimental EPMA Data

NASA Technical Reports Server (NTRS)

Carpenter, P. K.

2005-01-01

Monte Carlo (MC) modeling has been used extensively to simulate electron scattering and x-ray emission from complex geometries. Here are presented comparisons between MC results and experimental electron-probe microanalysis (EPMA) measurements as well as phi(rhoz) correction algorithms. Experimental EPMA measurements made on NIST SRM 481 (AgAu) and 482 (CuAu) alloys, at a range of accelerating potential and instrument take-off angles, represent a formal microanalysis data set that has been widely used to develop phi(rhoz) correction algorithms. X-ray intensity data produced by MC simulations represents an independent test of both experimental and phi(rhoz) correction algorithms. The alpha-factor method has previously been used to evaluate systematic errors in the analysis of semiconductor and silicate minerals, and is used here to compare the accuracy of experimental and MC-calculated x-ray data. X-ray intensities calculated by MC are used to generate a-factors using the certificated compositions in the CuAu binary relative to pure Cu and Au standards. MC simulations are obtained using the NIST, WinCasino, and WinXray algorithms; derived x-ray intensities have a built-in atomic number correction, and are further corrected for absorption and characteristic fluorescence using the PAP phi(rhoz) correction algorithm. The Penelope code additionally simulates both characteristic and continuum x-ray fluorescence and thus requires no further correction for use in calculating alpha-factors.

Combining Monte Carlo methods with coherent wave optics for the simulation of phase-sensitive X-ray imaging

PubMed Central

Peter, Silvia; Modregger, Peter; Fix, Michael K.; Volken, Werner; Frei, Daniel; Manser, Peter; Stampanoni, Marco

2014-01-01

Phase-sensitive X-ray imaging shows a high sensitivity towards electron density variations, making it well suited for imaging of soft tissue matter. However, there are still open questions about the details of the image formation process. Here, a framework for numerical simulations of phase-sensitive X-ray imaging is presented, which takes both particle- and wave-like properties of X-rays into consideration. A split approach is presented where we combine a Monte Carlo method (MC) based sample part with a wave optics simulation based propagation part, leading to a framework that takes both particle- and wave-like properties into account. The framework can be adapted to different phase-sensitive imaging methods and has been validated through comparisons with experiments for grating interferometry and propagation-based imaging. The validation of the framework shows that the combination of wave optics and MC has been successfully implemented and yields good agreement between measurements and simulations. This demonstrates that the physical processes relevant for developing a deeper understanding of scattering in the context of phase-sensitive imaging are modelled in a sufficiently accurate manner. The framework can be used for the simulation of phase-sensitive X-ray imaging, for instance for the simulation of grating interferometry or propagation-based imaging. PMID:24763652

Densitometry and temperature measurement of combustion gas by X-ray Compton scattering

PubMed Central

Sakurai, Hiroshi; Kawahara, Nobuyuki; Itou, Masayoshi; Tomita, Eiji; Suzuki, Kosuke; Sakurai, Yoshiharu

2016-01-01

Measurement of combustion gas by high-energy X-ray Compton scattering is reported. The intensity of Compton-scattered X-rays has shown a position dependence across the flame of the combustion gas, allowing us to estimate the temperature distribution of the combustion flame. The energy spectra of Compton-scattered X-rays have revealed a significant difference across the combustion reaction zone, which enables us to detect the combustion reaction. These results demonstrate that high-energy X-ray Compton scattering can be employed as an in situ technique to probe inside a combustion reaction. PMID:26917151

Densitometry and temperature measurement of combustion gas by X-ray Compton scattering.

PubMed

Sakurai, Hiroshi; Kawahara, Nobuyuki; Itou, Masayoshi; Tomita, Eiji; Suzuki, Kosuke; Sakurai, Yoshiharu

2016-03-01

Measurement of combustion gas by high-energy X-ray Compton scattering is reported. The intensity of Compton-scattered X-rays has shown a position dependence across the flame of the combustion gas, allowing us to estimate the temperature distribution of the combustion flame. The energy spectra of Compton-scattered X-rays have revealed a significant difference across the combustion reaction zone, which enables us to detect the combustion reaction. These results demonstrate that high-energy X-ray Compton scattering can be employed as an in situ technique to probe inside a combustion reaction.

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

Yan, H; Medin, P; Jiang, S

Purpose: In-treatment tumor localization is critical for the management of tumor motion in lung cancer radiotherapy. Conventional tumor-tracking methods using a kV or MV x-ray projection has limited contrast. To facilitate real-time, marker-less and low-dose in-treatment image tumor tracking, we propose a novel scheme using Compton scatter imaging. This study reports Monte Carlo (MC) simulations on this scheme for the purpose of proof-of-principle. Methods: A slit x-ray beam along the patient superior-inferior (SI) direction is directed to the patient, intersecting the patient lung at a 2D plane containing majority part of the tumor motion trajectory. X-ray photons are scattered duemore » to Compton effect from this plane, which are spatially collimated by, e.g., a pinhole, on one side of the plane and then captured by a detector behind it. The captured image, after correcting for x-ray attenuation and scatter angle variation, reflects the electron density, which allows visualization of the instantaneous anatomy on this plane. We performed MC studies on a phantom and a patient case for the initial test of this proposed method. Results: In the phantom case, the contrast-resolution calculated using tumor/lung as foreground/background for kV fluoroscopy, cone-beam CT, and scattering image were 0.0625, 0.6993, and 0.5290, respectively. In the patient case, tumor motion can be clearly observed in the scatter images. Compared to fluoroscopy, scattering imaging also significantly reduced imaging dose because of its narrower beam design. Conclusion: MC simulation studies demonstrated the potential of the proposed scheme in terms of capturing the instantaneous anatomy of a patient on a 2D plane. Clear visualization of the tumor will probably facilitate ‘marker-less’ and ‘real-time’ tumor tracking with low imaging dose. NIH (1R01CA154747-01, 1R21CA178787-01A1 and 1R21EB017978-01A1)« less

Resonant soft X-ray scattering on protein solutions

NASA Astrophysics Data System (ADS)

Ye, Dan; Le, Thinh; Wang, Cheng; Zwart, Peter; Gomez, Esther; Gomez, Enrique

Protein structure is crucial for biological function, such that characterizing protein folding and packing is important for the design of therapeutics and enzymes. We propose resonant soft X-ray scattering (RSOXS) as an approach to study proteins and other biological assemblies in solution. Calculations of the scattering contrast suggest that soft X-ray scattering is more sensitive than hard X-ray scattering, because of contrast generated at the absorption edges of constituent elements such as carbon, nitrogen and oxygen. We have examined the structure of bovine serum albumin (BSA) in solution by RSOXS. We find that by varying incident X-ray energies, we are able to achieve higher scattering contrast near the absorption edge. From our RSOXS scattering result we are able to reconstruct the structure of BSA in 3D. These RSOXS results also agree with hard X-ray experiments, including crystallographic data. Our study demonstrates the potential of RSOXS for studying protein structure in solution.

Heterodyne x-ray diffuse scattering from coherent phonons

DOE PAGES

Kozina, M.; Trigo, M.; Chollet, M.; ...

2017-08-10

Here in this paper, we report Fourier-transform inelastic x-ray scattering measurements of photoexcited GaAs with embedded ErAs nanoparticles. We observe temporal oscillations in the x-ray scattering intensity, which we attribute to inelastic scattering from coherent acoustic phonons. Unlike in thermal equilibrium, where inelastic x-ray scattering is proportional to the phonon occupation, we show that the scattering is proportional to the phonon amplitude for coherent states. The wavevectors of the observed phonons extend beyond the excitation wavevector. The nanoparticles break the discrete translational symmetry of the lattice, enabling the generation of large wavevector coherent phonons. Elastic scattering of x-ray photons frommore » the nanoparticles provides a reference for heterodyne mixing, yielding signals proportional to the phonon amplitude.« less

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.

The Synergy Between Total Scattering and Advanced Simulation Techniques: Quantifying Geopolymer Gel Evolution

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

White, Claire; Bloomer, Breaunnah E.; Provis, John L.

2012-05-16

With the ever increasing demands for technologically advanced structural materials, together with emerging environmental consciousness due to climate change, geopolymer cement is fast becoming a viable alternative to traditional cements due to proven mechanical engineering characteristics and the reduction in CO2 emitted (approximately 80% less CO2 emitted compared to ordinary Portland cement). Nevertheless, much remains unknown regarding the kinetics of the molecular changes responsible for nanostructural evolution during the geopolymerization process. Here, in-situ total scattering measurements in the form of X-ray pair distribution function (PDF) analysis are used to quantify the extent of reaction of metakaolin/slag alkali-activated geopolymer binders, includingmore » the effects of various activators (alkali hydroxide/silicate) on the kinetics of the geopolymerization reaction. Restricting quantification of the kinetics to the initial ten hours of reaction does not enable elucidation of the true extent of the reaction, but using X-ray PDF data obtained after 128 days of reaction enables more accurate determination of the initial extent of reaction. The synergies between the in-situ X-ray PDF data and simulations conducted by multiscale density functional theory-based coarse-grained Monte Carlo analysis are outlined, particularly with regard to the potential for the X-ray data to provide a time scale for kinetic analysis of the extent of reaction obtained from the multiscale simulation methodology.« less

Three-dimensional structure determination protocol for noncrystalline biomolecules using x-ray free-electron laser diffraction imaging.

PubMed

Oroguchi, Tomotaka; Nakasako, Masayoshi

2013-02-01

Coherent and intense x-ray pulses generated by x-ray free-electron laser (XFEL) sources are paving the way for structural determination of noncrystalline biomolecules. However, due to the small scattering cross section of electrons for x rays, the available incident x-ray intensity of XFEL sources, which is currently in the range of 10(12)-10(13) photons/μm(2)/pulse, is lower than that necessary to perform single-molecule diffraction experiments for noncrystalline biomolecules even with the molecular masses of megadalton and submicrometer dimensions. Here, we propose an experimental protocol and analysis method for visualizing the structure of those biomolecules by the combined application of coherent x-ray diffraction imaging and three-dimensional reconstruction methods. To compensate the small scattering cross section of biomolecules, in our protocol, a thin vitreous ice plate containing several hundred biomolecules/μm(2) is used as sample, a setup similar to that utilized by single-molecule cryoelectron microscopy. The scattering cross section of such an ice plate is far larger than that of a single particle. The images of biomolecules contained within irradiated areas are then retrieved from each diffraction pattern, and finally provide the three-dimensional electron density model. A realistic atomic simulation using large-scale computations proposed that the three-dimensional structure determination of the 50S ribosomal subunit embedded in a vitreous ice plate is possible at a resolution of 0.8 nm when an x-ray beam of 10(16) photons/500×500 nm(2)/pulse is available.

Monte Carlo simulation of X-ray imaging and spectroscopy experiments using quadric geometry and variance reduction techniques

NASA Astrophysics Data System (ADS)

Golosio, Bruno; Schoonjans, Tom; Brunetti, Antonio; Oliva, Piernicola; Masala, Giovanni Luca

2014-03-01

The simulation of X-ray imaging experiments is often performed using deterministic codes, which can be relatively fast and easy to use. However, such codes are generally not suitable for the simulation of even slightly more complex experimental conditions, involving, for instance, first-order or higher-order scattering, X-ray fluorescence emissions, or more complex geometries, particularly for experiments that combine spatial resolution with spectral information. In such cases, simulations are often performed using codes based on the Monte Carlo method. In a simple Monte Carlo approach, the interaction position of an X-ray photon and the state of the photon after an interaction are obtained simply according to the theoretical probability distributions. This approach may be quite inefficient because the final channels of interest may include only a limited region of space or photons produced by a rare interaction, e.g., fluorescent emission from elements with very low concentrations. In the field of X-ray fluorescence spectroscopy, this problem has been solved by combining the Monte Carlo method with variance reduction techniques, which can reduce the computation time by several orders of magnitude. In this work, we present a C++ code for the general simulation of X-ray imaging and spectroscopy experiments, based on the application of the Monte Carlo method in combination with variance reduction techniques, with a description of sample geometry based on quadric surfaces. We describe the benefits of the object-oriented approach in terms of code maintenance, the flexibility of the program for the simulation of different experimental conditions and the possibility of easily adding new modules. Sample applications in the fields of X-ray imaging and X-ray spectroscopy are discussed. Catalogue identifier: AERO_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERO_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 83617 No. of bytes in distributed program, including test data, etc.: 1038160 Distribution format: tar.gz Programming language: C++. Computer: Tested on several PCs and on Mac. Operating system: Linux, Mac OS X, Windows (native and cygwin). RAM: It is dependent on the input data but usually between 1 and 10 MB. Classification: 2.5, 21.1. External routines: XrayLib (https://github.com/tschoonj/xraylib/wiki) Nature of problem: Simulation of a wide range of X-ray imaging and spectroscopy experiments using different types of sources and detectors. Solution method: XRMC is a versatile program that is useful for the simulation of a wide range of X-ray imaging and spectroscopy experiments. It enables the simulation of monochromatic and polychromatic X-ray sources, with unpolarised or partially/completely polarised radiation. Single-element detectors as well as two-dimensional pixel detectors can be used in the simulations, with several acquisition options. In the current version of the program, the sample is modelled by combining convex three-dimensional objects demarcated by quadric surfaces, such as planes, ellipsoids and cylinders. The Monte Carlo approach makes XRMC able to accurately simulate X-ray photon transport and interactions with matter up to any order of interaction. The differential cross-sections and all other quantities related to the interaction processes (photoelectric absorption, fluorescence emission, elastic and inelastic scattering) are computed using the xraylib software library, which is currently the most complete and up-to-date software library for X-ray parameters. The use of variance reduction techniques makes XRMC able to reduce the simulation time by several orders of magnitude compared to other general-purpose Monte Carlo simulation programs. Running time: It is dependent on the complexity of the simulation. For the examples distributed with the code, it ranges from less than 1 s to a few minutes.

SU-F-I-06: Evaluation of Imaging Dose for Modulation Layer Based Dual Energy Cone-Beam CT

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

Ju, Eunbin; Ahn, SoHyun; Cho, Samju

Purpose: Dual energy cone beam CT system is finding a variety of promising applications in diagnostic CT, both in imaging of endogenous materials and exogenous materials across a range of body sites. Dual energy cone beam CT system to suggest in this study acquire image by rotating 360 degree with half of the X-ray window covered using copper modulation layer. In the region that covered by modulation layer absorb the low energy X-ray by modulation layer. Relative high energy X-ray passes through the layer and contributes to image reconstruction. Dose evaluation should be carried out in order to utilize suchmore » an imaging acquirement technology for clinical use. Methods: For evaluating imaging dose of modulation layer based dual energy cone beam CT system, Prototype cone beam CT that configured X-ray tube (D054SB, Toshiba, Japan) and detector (PaxScan 2520V, Varian Medical Systems, Palo Alto, CA) is used. A range of 0.5–2.0 mm thickness of modulation layer is implemented in Monte Carlo simulation (MCNPX, ver. 2.6.0, Los Alamos National Laboratory, USA) with half of X-ray window covered. In-house phantom using in this study that has 3 cylindrical phantoms configured water, Teflon air with PMMA covered for verifying the comparability the various material in human body and is implemented in Monte Carlo simulation. The actual dose with 2.0 mm copper covered half of X-ray window is measured using Gafchromic EBT3 film with 5.0 mm bolus for compared with simulative dose. Results: Dose in phantom reduced 33% by copper modulation layer of 2.0 mm. Scattering dose occurred in modulation layer by Compton scattering effect is 0.04% of overall dose. Conclusion: Modulation layer of that based dual energy cone beam CT has not influence on unnecessary scatter dose. This study was supported by the Radiation Safety Research Programs (1305033) through the Nuclear Safety and Security Commission.« less

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

DOE PAGES

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

2007-08-21

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

Energy dispersive X-ray analysis on an absolute scale in scanning transmission electron microscopy.

PubMed

Chen, Z; D'Alfonso, A J; Weyland, M; Taplin, D J; Allen, L J; Findlay, S D

2015-10-01

We demonstrate absolute scale agreement between the number of X-ray counts in energy dispersive X-ray spectroscopy using an atomic-scale coherent electron probe and first-principles simulations. Scan-averaged spectra were collected across a range of thicknesses with precisely determined and controlled microscope parameters. Ionization cross-sections were calculated using the quantum excitation of phonons model, incorporating dynamical (multiple) electron scattering, which is seen to be important even for very thin specimens. Copyright © 2015 Elsevier B.V. All rights reserved.

Modeling the Hydration Layer around Proteins: Applications to Small- and Wide-Angle X-Ray Scattering

PubMed Central

Virtanen, Jouko Juhani; Makowski, Lee; Sosnick, Tobin R.; Freed, Karl F.

2011-01-01

Small-/wide-angle x-ray scattering (SWAXS) experiments can aid in determining the structures of proteins and protein complexes, but success requires accurate computational treatment of solvation. We compare two methods by which to calculate SWAXS patterns. The first approach uses all-atom explicit-solvent molecular dynamics (MD) simulations. The second, far less computationally expensive method involves prediction of the hydration density around a protein using our new HyPred solvation model, which is applied without the need for additional MD simulations. The SWAXS patterns obtained from the HyPred model compare well to both experimental data and the patterns predicted by the MD simulations. Both approaches exhibit advantages over existing methods for analyzing SWAXS data. The close correspondence between calculated and observed SWAXS patterns provides strong experimental support for the description of hydration implicit in the HyPred model. PMID:22004761

X-ray scattering study

NASA Technical Reports Server (NTRS)

Wriston, R. S.; Froechtenigt, J. F.

1972-01-01

A soft X-ray glancing incidence telescope mirror and a group of twelve optical flat samples were used to study the scattering of X-rays. The mirror was made of Kanigen coated beryllium and the images produced were severely limited by scattering of X-rays. The best resolution attained was about fifteen arc seconds. The telescope efficiency was found to be 0.0006. The X-ray beam reflected from the twelve optical flat samples was analyzed by means of a long vacuum system of special design for these tests. The scattering then decreased with increasing angle of incidence until a critical angle was passed. At larger angles the scattering increased again. The samples all scattered more at 44 A than at 8 A. Metal samples were found to have about the same scattering at 44 A but greater scattering at 8 A than glass samples.

RefleX: X-ray absorption and reflection in active galactic nuclei for arbitrary geometries

NASA Astrophysics Data System (ADS)

Paltani, S.; Ricci, C.

2017-11-01

Reprocessed X-ray radiation carries important information about the structure and physical characteristics of the material surrounding the supermassive black hole (SMBH) in active galactic nuclei (AGN). We report here on a newly developed simulation platform, RefleX, which allows to reproduce absorption and reflection by quasi-arbitrary geometries. We show here the reliability of our approach by comparing the results of our simulations with existing spectral models such as pexrav, MYTorus and BNTorus. RefleX implements both Compton scattering on free electrons and Rayleigh scattering and Compton scattering on bound electrons. We show the effect of bound-electron corrections on a torus geometry simulated like in MYTorus. We release with this paper the RefleX executable, as well as RXTorus, a model that assumes absorption and reflection from a torus with a varying ratio of the minor to major axis of the torus. To allow major flexibility RXTorus is also distributed in three components: absorbed primary emission, scattered radiation and fluorescent lines. RXTorus is provided for different values of the abundance, and with (atomic configuration) or without (free-electron configuration) taking into account Rayleigh scattering and bound electrons. We apply the RXTorus model in both configurations on the XMM-Newton and NuSTAR spectrum of the Compton-thick AGN NGC 424 and find that the models are able to reproduce very well the observations, but that the assumption on the bound or free state of the electrons has significant consequences on the fit parameters. RefleX executable, user manual and example models are available at http://www.astro.unige.ch/reflex. A copy of the RefleX executable is also available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/607/A31

Instrumentation on Multi-Scaled Scattering of Bio-Macromolecular Solutions

PubMed Central

Chu, Benjamin; Fang, Dufei; Mao, Yimin

2015-01-01

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

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).

Ultra-Small-Angle X-ray Scattering – X-ray Photon Correlation Spectroscopy Studies of Incipient Structural Changes in Amorphous Calcium Phosphate Based Dental Composites

PubMed Central

Zhang, F.; Allen, A.J.; Levine, L.E.; Espinal, L.; Antonucci, J.M.; Skrtic, D.; O’Donnell, J.N.R.; Ilavsky, J.

2012-01-01

The local structural changes in amorphous calcium phosphate (ACP) based dental composites were studied under isothermal conditions using both static, bulk measurement techniques and a recently developed methodology based on combined ultra-small angle X-ray scattering – X-ray photon correlation spectroscopy (USAXS-XPCS), which permits a dynamic approach. While results from conventional bulk measurements do not show clear signs of structural change, USAXS-XPCS results reveal unambiguous evidence for local structural variations on a similar time scale to that of water loss in the ACP fillers. A thermal-expansion based simulation indicates that thermal behavior alone does not account for the observed dynamics. Together, these results suggest that changes in the water content of ACP affect the composite morphology due to changes in ACP structure that occur without an amorphous-to-crystalline conversion. It is also noted that biomedical materials research could benefit greatly from USAXS-XPCS, a dynamic approach. PMID:22374649

Poly- Versus Mono-Energetic Dual-Spectrum Non-Intrusive Inspection of Cargo Containers

NASA Astrophysics Data System (ADS)

Martz, Harry E.; Glenn, Steven M.; Smith, Jerel A.; Divin, Charles J.; Azevedo, Stephen G.

2017-07-01

In this paper, based on an invited talk at SORMA (May 2016), we present an overview of x-ray sources, detectors and system configurations for non-intrusive inspection (NII) of cargo containers. Our emphasis is on dual-energy x-ray NII for detecting high-atomic-number (Z ≥ 72) materials such as tungsten shielding and special nuclear materials (SNM). Standard single-energy (MeV and above) x-rays needed to penetrate and image cargo provide little SNM contrast, whereas dual-energy x-ray NII is demonstrated as a way to improve the selectivity of materials with Z<;72 vs. those with Z ≥ 72. For two possible dual-energy x-ray source technologies - polyenergetic dual-energy (PDE) and quasi-monoenergetic x-ray sources (QMXS) - we investigate their trade-offs and future prospects using experimental and simulated results. The reduced scatter and larger separation of low- and high-energy photons provided by QMXS offers improved high-Z material contrast, but practical considerations such as flux and pulse rate need to be solved before making a deployable system. Straight-ray simulations show factor of four increases in contrast for QMXS over PDE scans of tin (Z=50) and iron (Z=26) relative to a uranium plate (Z=92) behind 20 cm of iron simulated cargo.

Characterization of a long-focal-length polycapillary optic for high-energy x-rays

NASA Astrophysics Data System (ADS)

Cari, Padiyar; Suparmi, -; Padiyar, Sushil D.; Gibson, Walter M.; MacDonald, Carolyn A.; Alexander, Cheryl D.; Joy, Marshall K.; Russell, Christine H.; Chen, Zewu

2000-11-01

Polycapillary fibers and a prototype collector for high energy x rays with a 2 m focal length have been fabricated and characterized. Measurements of a prototype collector, performed in collimating mode, show that the optic has high transmission, good uniformity, and small exit divergence. The transmission as a function of energy was analyzed using an extended single fiber geometrical optic simulation and the result shows that the simulation fits the data fairly well. Scatter transmission and contrast enhancement were measured in focusing mode using a parallel beam input.

Three-dimensional reciprocal space x-ray coherent scattering tomography of two-dimensional object.

PubMed

Zhu, Zheyuan; Pang, Shuo

2018-04-01

X-ray coherent scattering tomography is a powerful tool in discriminating biological tissues and bio-compatible materials. Conventional x-ray scattering tomography framework can only resolve isotropic scattering profile under the assumption that the material is amorphous or in powder form, which is not true especially for biological samples with orientation-dependent structure. Previous tomography schemes based on x-ray coherent scattering failed to preserve the scattering pattern from samples with preferred orientations, or required elaborated data acquisition scheme, which could limit its application in practical settings. Here, we demonstrate a simple imaging modality to preserve the anisotropic scattering signal in three-dimensional reciprocal (momentum transfer) space of a two-dimensional sample layer. By incorporating detector movement along the direction of x-ray beam, combined with a tomographic data acquisition scheme, we match the five dimensions of the measurements with the five dimensions (three in momentum transfer domain, and two in spatial domain) of the object. We employed a collimated pencil beam of a table-top copper-anode x-ray tube, along with a panel detector to investigate the feasibility of our method. We have demonstrated x-ray coherent scattering tomographic imaging at a spatial resolution ~2 mm and momentum transfer resolution 0.01 Å -1 for the rotation-invariant scattering direction. For any arbitrary, non-rotation-invariant direction, the same spatial and momentum transfer resolution can be achieved based on the spatial information from the rotation-invariant direction. The reconstructed scattering profile of each pixel from the experiment is consistent with the x-ray diffraction profile of each material. The three-dimensional scattering pattern recovered from the measurement reveals the partially ordered molecular structure of Teflon wrap in our sample. We extend the applicability of conventional x-ray coherent scattering tomography to the reconstruction of two-dimensional samples with anisotropic scattering profile by introducing additional degree of freedom on the detector. The presented method has the potential to achieve low-cost, high-specificity material discrimination based on x-ray coherent scattering. © 2018 American Association of Physicists in Medicine.

Physics Model-Based Scatter Correction in Multi-Source Interior Computed Tomography.

PubMed

Gong, Hao; Li, Bin; Jia, Xun; Cao, Guohua

2018-02-01

Multi-source interior computed tomography (CT) has a great potential to provide ultra-fast and organ-oriented imaging at low radiation dose. However, X-ray cross scattering from multiple simultaneously activated X-ray imaging chains compromises imaging quality. Previously, we published two hardware-based scatter correction methods for multi-source interior CT. Here, we propose a software-based scatter correction method, with the benefit of no need for hardware modifications. The new method is based on a physics model and an iterative framework. The physics model was derived analytically, and was used to calculate X-ray scattering signals in both forward direction and cross directions in multi-source interior CT. The physics model was integrated to an iterative scatter correction framework to reduce scatter artifacts. The method was applied to phantom data from both Monte Carlo simulations and physical experimentation that were designed to emulate the image acquisition in a multi-source interior CT architecture recently proposed by our team. The proposed scatter correction method reduced scatter artifacts significantly, even with only one iteration. Within a few iterations, the reconstructed images fast converged toward the "scatter-free" reference images. After applying the scatter correction method, the maximum CT number error at the region-of-interests (ROIs) was reduced to 46 HU in numerical phantom dataset and 48 HU in physical phantom dataset respectively, and the contrast-noise-ratio at those ROIs increased by up to 44.3% and up to 19.7%, respectively. The proposed physics model-based iterative scatter correction method could be useful for scatter correction in dual-source or multi-source CT.

Final Report - X-ray Studies of Highly Correlated Systems

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

Burns, Clement

2017-11-27

The overall goal of the research was to improve the capabilities of x-ray synchrotron instrumentation to enable cutting-edge research in condensed matter physics. The main goal of the current grant cycle was to find a method to measure the polarization of the scattered x-ray in resonant inelastic x-ray scattering. To do this, we developed a polarization analysis apparatus using a thin, toroidally bent single crystal, which could be set to reflect one or the other of the two polarization components in the scattered x-ray beam. Resonant x-ray scattering measurements were also carried out on interfaces and the charge density wavemore » in high temperature superconducting materials.« less

Consequences of narrow cyclotron emission from Hercules X-1

NASA Technical Reports Server (NTRS)

Weaver, R. P.

1978-01-01

The implications of the recent observations of a narrow cyclotron line in the hard X-ray spectrum of Hercules X-1 are studied. A Monte Carlo code is used to simulate the X-ray transfer of an intrinsically narrow feature at approximately 56 keV through an opaque, cold magnetospheric shell. The results of this study indicate that if a narrow line can be emitted by the source region, then only about 10% of the photons remain in a narrow feature after scattering through the shell. The remaining photons are scattered into a broad feature (FWHM approximately 30 keV) that peaks near 20 keV. Thus, these calculations indicate that the intrinsic source luminosity of the cyclotron line is at least an order of magnitude greater than the observed luminosity.

MCNP simulation of radiation doses distributions in a water phantoms simulating interventional radiology patients

NASA Astrophysics Data System (ADS)

He, Wenjun; Mah, Eugene; Huda, Walter; Selby, Bayne; Yao, Hai

2011-03-01

Purpose: To investigate the dose distributions in water cylinders simulating patients undergoing Interventional Radiological examinations. Method: The irradiation geometry consisted of an x-ray source, dose-area-product chamber, and image intensifier as currently used in Interventional Radiology. Water cylinders of diameters ranging between 17 and 30 cm were used to simulate patients weighing between 20 and 90 kg. X-ray spectra data with peak x-ray tube voltages ranging from 60 to 120 kV were generated using XCOMP3R. Radiation dose distributions inside the water cylinder (Dw) were obtained using MCNP5. The depth dose distribution along the x-ray beam central axis was normalized to free-in-air air kerma (AK) that is incident on the phantom. Scattered radiation within the water cylinders but outside the directly irradiated region was normalized to the dose at the edge of the radiation field. The total absorbed energy to the directly irradiated volume (Ep) and indirectly irradiated volume (Es) were also determined and investigated as a function of x-ray tube voltage and phantom size. Results: At 80 kV, the average Dw/AK near the x-ray entrance point was 1.3. The ratio of Dw near the entrance point to Dw near the exit point increased from ~ 26 for the 17 cm water cylinder to ~ 290 for the 30 cm water cylinder. At 80 kV, the relative dose for a 17 cm water cylinder fell to 0.1% at 49 cm away from the central ray of the x-ray beam. For a 30 cm water cylinder, the relative dose fell to 0.1% at 53 cm away from the central ray of the x-ray beam. At a fixed x-ray tube voltage of 80 kV, increasing the water cylinder diameter from 17 to 30 cm increased the Es/(Ep+Es) ratio by about 50%. At a fixed water cylinder diameter of 24 cm, increasing the tube voltage from 60 kV to 120 kV increased the Es/(Ep+Es) ratio by about 12%. The absorbed energy from scattered radiation was between 20-30% of the total energy absorbed by the water cylinder, and was affected more by patient size than x-ray beam energy. Conclusion: MCNP offers a powerful tool to study the absorption and transmission of x-ray energy in phantoms that can be designed to represent patients undergoing Interventional Radiological procedures. This ability will permit a systematic investigation of the relationship between patient dose and diagnostic image quality, and thereby keep patient doses As Low As Reasonably Achievable (ALARA).

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

DOE PAGES

Zhang, Yan; Inouye, Hideyo; Crowley, Michael; ...

2016-10-14

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

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

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. This algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

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

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Lattice dynamics and thermal transport in multiferroic CuCrO2

NASA Astrophysics Data System (ADS)

Bansal, Dipanshu; Niedziela, Jennifer L.; May, Andrew F.; Said, Ayman; Ehlers, Georg; Abernathy, Douglas L.; Huq, Ashfia; Kirkham, Melanie; Zhou, Haidong; Delaire, Olivier

2017-02-01

Inelastic neutron and x-ray scattering measurements of phonons and spin waves were performed in the delafossite compound CuCrO2 over a wide range of temperature, and complemented with first-principles lattice dynamics simulations. The phonon dispersions and density of states are well reproduced by our density functional calculations, and reveal a strong anisotropy of Cu vibrations, which exhibit low-frequency modes of large amplitude parallel to the basal plane of the layered delafossite structure. The low frequency in-plane modes also show a systematic temperature dependence of neutron and x-ray scattering intensities. In addition, we find that spin fluctuations persist above 300 K, far above the Néel temperature for long-range antiferromagnetic order, TN≃24 K . Our modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that spin fluctuations above TN constitute an important source of phonon scattering, considerably suppressing the thermal conductivity compared to that of the isostructural but nonmagnetic compound CuAlO2.

Stimulated resonant x-ray Raman scattering with incoherent radiation

NASA Astrophysics Data System (ADS)

Weninger, Clemens; Rohringer, Nina

2013-11-01

We present a theoretical study on stimulated electronic Raman scattering in neon by resonant excitation with an x-ray free electron laser (XFEL). This study is in support of the recent experimental demonstration [C. Weninger , Phys. Rev. Lett. (to be published)] of stimulated x-ray Raman scattering. Focusing the broadband XFEL pulses into a cell of neon gas at atmospheric pressure a strong inelastic x-ray scattering signal in the forward direction was observed, as the x-ray energy was varied across the region of core-excited Rydberg states and the K edge. The broadband and intrinsically incoherent x-ray pulses from the XFEL lead to a rich, structured line shape of the scattered radiation. We present a generalized Maxwell-Liouville-von Neumann approach to self-consistently solve for the amplification of the scattered radiation along with the time evolution of the density matrix of the atomic and residual ionic system. An in-depth analysis of the evolution of the emission spectra as a function of the Raman gain is presented. Furthermore, we propose the use of statistical methods to obtain high-resolution scattering data beyond the lifetime broadening despite pumping with incoherent x-ray pulses.

High Energy Studies of Astrophysical Dust

NASA Astrophysics Data System (ADS)

Corrales, Lia Racquel

Astrophysical dust---any condensed matter ranging from tens of atoms to micron sized grains---accounts for about one third of the heavy elements produced in stars and disseminated into space. These tiny pollutants are responsible for producing the mottled appearance in the spray of light we call the "Milky Way." However these seemingly inert particles play a strong role in the physics of the interstellar medium, aiding star and planet formation, and perhaps helping to guide galaxy evolution. Most dust grains are transparent to X-ray light, leaving a signature of atomic absorption, but also scattering the light over small angles. Bright X-ray objects serendipitously situated behind large columns of dust and gas provide a unique opportunity to study the dust along the line of sight. I focus primarily on X-ray scattering through dust, which produces a diffuse halo image around a central point source. Such objects have been observed around X-ray bright Galactic binaries and extragalactic objects that happen to shine through the plane of the Milky Way. I use the Chandra X-ray Observatory, a space-based laboratory operated by NASA, which has imaging resolution ideal for studying X-ray scattering halos. I examine several bright X-ray objects with dust-free sight lines to test their viability as templates and develop a parametric model for the Chandra HETG point spread function (PSF). The PSF describes the instrument's imaging response to a point source, an understanding of which is necessary for properly measuring the surface brightness of X-ray scattering halos. I use an HETG observation of Cygnus X-3, one of the brightest objects available in the Chandra archive, to derive a dust grain size distribution. There exist degenerate solutions for the dust scattering halo, but with the aid of Bayesian analytics I am able to apply prior knowledge about the Cyg X-3 sight line to measure the relative abundance of dust in intervening Milky Way spiral arms. I also demonstrate how information from a single scattering halo can be used in conjunction with X-ray spectroscopy to directly measure the dust-to-gas mass ratio, laying the groundwork for future scattering halo surveys. Distant quasars also produce X-rays that pierce the intergalactic medium. These sources invite the unique opportunity to search for extragalactic dust, whether distributed diffusely throughout intergalactic space, surrounding other galaxies, or occupying reservoirs of cool intergalactic gas. I review X-ray scattering in a cosmological context, examining the range and sensitivity of Chandra to detect the low surface brightness levels of intergalactic scattering. Of particular interest is large "grey" dust, which would cause systematic errors in precision cosmology experiments at a level comparable to the size of the error bars sought. This requires using the more exact Mie scattering treatment, which reduces the scattering cross-section for soft X-rays by a factor of about ten, compared to the Rayleigh-Gans approximation used for interstellar X-ray scattering studies. This allows me to relax the limit on intergalactic dust imposed by previous X-ray imaging of a z=4.3 quasar, QSO 1508+5714, which overestimated the scattering intensity. After implementing the Mie solution with the cosmological integral for scattering halo intensity, I found that intergalactic dust will scatter 1-3% of soft X-ray light. Unfortunately the wings of the Chandra PSF are brighter than the surface brightness expected for these intergalactic scattering halos. The X-ray signatures of intergalactic dust may only be visible if a distant quasar suddenly dimmed by a factor of 1000 or more, leaving behind an X-ray scattering echo, or "ghost" halo.

Extracting Galaxy Cluster Gas Inhomogeneity from X-Ray Surface Brightness: A Statistical Approach and Application to Abell 3667

NASA Astrophysics Data System (ADS)

Kawahara, Hajime; Reese, Erik D.; Kitayama, Tetsu; Sasaki, Shin; Suto, Yasushi

2008-11-01

Our previous analysis indicates that small-scale fluctuations in the intracluster medium (ICM) from cosmological hydrodynamic simulations follow the lognormal probability density function. In order to test the lognormal nature of the ICM directly against X-ray observations of galaxy clusters, we develop a method of extracting statistical information about the three-dimensional properties of the fluctuations from the two-dimensional X-ray surface brightness. We first create a set of synthetic clusters with lognormal fluctuations around their mean profile given by spherical isothermal β-models, later considering polytropic temperature profiles as well. Performing mock observations of these synthetic clusters, we find that the resulting X-ray surface brightness fluctuations also follow the lognormal distribution fairly well. Systematic analysis of the synthetic clusters provides an empirical relation between the three-dimensional density fluctuations and the two-dimensional X-ray surface brightness. We analyze Chandra observations of the galaxy cluster Abell 3667, and find that its X-ray surface brightness fluctuations follow the lognormal distribution. While the lognormal model was originally motivated by cosmological hydrodynamic simulations, this is the first observational confirmation of the lognormal signature in a real cluster. Finally we check the synthetic cluster results against clusters from cosmological hydrodynamic simulations. As a result of the complex structure exhibited by simulated clusters, the empirical relation between the two- and three-dimensional fluctuation properties calibrated with synthetic clusters when applied to simulated clusters shows large scatter. Nevertheless we are able to reproduce the true value of the fluctuation amplitude of simulated clusters within a factor of 2 from their two-dimensional X-ray surface brightness alone. Our current methodology combined with existing observational data is useful in describing and inferring the statistical properties of the three-dimensional inhomogeneity in galaxy clusters.

Energy-angle correlation correction algorithm for monochromatic computed tomography based on Thomson scattering X-ray source

NASA Astrophysics Data System (ADS)

Chi, Zhijun; Du, Yingchao; Huang, Wenhui; Tang, Chuanxiang

2017-12-01

The necessity for compact and relatively low cost x-ray sources with monochromaticity, continuous tunability of x-ray energy, high spatial coherence, straightforward polarization control, and high brightness has led to the rapid development of Thomson scattering x-ray sources. To meet the requirement of in-situ monochromatic computed tomography (CT) for large-scale and/or high-attenuation materials based on this type of x-ray source, there is an increasing demand for effective algorithms to correct the energy-angle correlation. In this paper, we take advantage of the parametrization of the x-ray attenuation coefficient to resolve this problem. The linear attenuation coefficient of a material can be decomposed into a linear combination of the energy-dependent photoelectric and Compton cross-sections in the keV energy regime without K-edge discontinuities, and the line integrals of the decomposition coefficients of the above two parts can be determined by performing two spectrally different measurements. After that, the line integral of the linear attenuation coefficient of an imaging object at a certain interested energy can be derived through the above parametrization formula, and monochromatic CT can be reconstructed at this energy using traditional reconstruction methods, e.g., filtered back projection or algebraic reconstruction technique. Not only can monochromatic CT be realized, but also the distributions of the effective atomic number and electron density of the imaging object can be retrieved at the expense of dual-energy CT scan. Simulation results validate our proposal and will be shown in this paper. Our results will further expand the scope of application for Thomson scattering x-ray sources.

Small Angle X-Ray Scattering Detector

DOEpatents

Hessler, Jan P.

2004-06-15

A detector for time-resolved small-angle x-ray scattering includes a nearly constant diameter, evacuated linear tube having an end plate detector with a first fluorescent screen and concentric rings of first fiber optic bundles for low angle scattering detection and an annular detector having a second fluorescent screen and second fiber optic bundles concentrically disposed about the tube for higher angle scattering detection. With the scattering source, i.e., the specimen under investigation, located outside of the evacuated tube on the tube's longitudinal axis, scattered x-rays are detected by the fiber optic bundles, to each of which is coupled a respective photodetector, to provide a measurement resolution, i.e., dq/q, where q is the momentum transferred from an incident x-ray to an x-ray scattering specimen, of 2% over two (2) orders of magnitude in reciprocal space, i.e., q.sub.max /q.sub.min.congruent.100.

Reconstruction of viruses from solution x-ray scattering data

NASA Astrophysics Data System (ADS)

Zheng, Yibin; Doerschuk, Peter C.; Johnson, John E.

1995-08-01

A model-based method for reconstructing the 3D structure of icosahedrally-symmetric viruses from solution x-ray scattering is presented. An example of the reconstruction, for data from cowpea mosaic virus, is described. The major opportunity provided by solution x-ray scattering is the ability to study the dynamics of virus particles in solution, information that is not accessible to crystal x-ray diffraction experiments.

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.

Compton tomography system

DOEpatents

Grubsky, Victor; Romanoov, Volodymyr; Shoemaker, Keith; Patton, Edward Matthew; Jannson, Tomasz

2016-02-02

A Compton tomography system comprises an x-ray source configured to produce a planar x-ray beam. The beam irradiates a slice of an object to be imaged, producing Compton-scattered x-rays. The Compton-scattered x-rays are imaged by an x-ray camera. Translation of the object with respect to the source and camera or vice versa allows three-dimensional object imaging.

First refraction contrast imaging via Laser-Compton Scattering X-ray at KEK

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

Sakaue, Kazuyuki; Aoki, Tatsuro; Washio, Masakazu

2012-07-31

Laser-Compton Scattering (LCS) is one of the most feasible techniques for high quality, high brightness, and compact X-ray source. High energy electron beam produced by accelerators scatters off the laser photon at a small spot. As a laser target, we have been developing a pulsedlaser storage cavity for increasing an X-ray flux. The X-ray flux was still inadequate that was 2.1 Multiplication-Sign 10{sup 5}/sec, however, we performed first refraction contrast imaging in order to evaluate the quality of LCS X-ray. Edge enhanced contrast imaging was achieved by changing the distance from sample to detector. The edge enhancement indicates that themore » LCS X-ray has small source size, i.e. high brightness. We believe that the result has demonstrated good feasibility of linac-based high brightness X-ray sources via laser-electron Compton scatterings.« less

Small Angle X-ray Scattering for Nanoparticle Research

DOE PAGES

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

2016-04-07

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

Small Angle X-ray Scattering for Nanoparticle Research

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

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

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

Optimized Detector Angular Configuration Increases the Sensitivity of X-ray Fluorescence Computed Tomography (XFCT).

PubMed

Ahmad, Moiz; Bazalova-Carter, Magdalena; Fahrig, Rebecca; Xing, Lei

2015-05-01

In this work, we demonstrated that an optimized detector angular configuration based on the anisotropic energy distribution of background scattered X-rays improves X-ray fluorescence computed tomography (XFCT) detection sensitivity. We built an XFCT imaging system composed of a bench-top fluoroscopy X-ray source, a CdTe X-ray detector, and a phantom motion stage. We imaged a 6.4-cm-diameter phantom containing different concentrations of gold solution and investigated the effect of detector angular configuration on XFCT image quality. Based on our previous theoretical study, three detector angles were considered. The X-ray fluorescence detector was first placed at 145 (°) (approximating back-scatter) to minimize scatter X-rays. XFCT image quality was compared to images acquired with the detector at 60 (°) (forward-scatter) and 90 (°) (side-scatter). The datasets for the three different detector positions were also combined to approximate an isotropically arranged detector. The sensitivity was optimized with detector in the 145 (°) back-scatter configuration counting the 78-keV gold Kβ1 X-rays. The improvement arose from the reduced energy of scattered X-ray at the 145 (°) position and the large energy separation from gold K β1 X-rays. The lowest detected concentration in this configuration was 2.5 mgAu/mL (or 0.25% Au with SNR = 4.3). This concentration could not be detected with the 60 (°) , 90 (°) , or isotropic configurations (SNRs = 1.3, 0, 2.3, respectively). XFCT imaging dose of 14 mGy was in the range of typical clinical X-ray CT imaging doses. To our knowledge, the sensitivity achieved in this experiment is the highest in any XFCT experiment using an ordinary bench-top X-ray source in a phantom larger than a mouse ( > 3 cm).

New developments in high pressure x-ray spectroscopy beamline at High Pressure Collaborative Access Team

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

Xiao, Y. M., E-mail: yxiao@carnegiescience.edu; Chow, P.; Boman, G.

The 16 ID-D (Insertion Device - D station) beamline of the High Pressure Collaborative Access Team at the Advanced Photon Source is dedicated to high pressure research using X-ray spectroscopy techniques typically integrated with diamond anvil cells. The beamline provides X-rays of 4.5-37 keV, and current available techniques include X-ray emission spectroscopy, inelastic X-ray scattering, and nuclear resonant scattering. The recent developments include a canted undulator upgrade, 17-element analyzer array for inelastic X-ray scattering, and an emission spectrometer using a polycapillary half-lens. Recent development projects and future prospects are also discussed.

The effects of compensation for scatter, lead X-rays, and high-energy contamination on tumor detectability and activity estimation in Ga-67 imaging

NASA Astrophysics Data System (ADS)

Fakhri, G. El; Kijewski, M. F.; Maksud, P.; Moore, S. C.

2003-06-01

Compton scatter, lead X-rays, and high-energy contamination are major factors affecting image quality in Ga-67 imaging. Scattered photons detected in one photopeak window include photons exiting the patient at energies within the photopeak, as well as higher energy photons which have interacted in the collimator and crystal and lost energy. Furthermore, lead X-rays can be detected in the main energy photopeak (93 keV). We have previously developed two energy-based methods, based on artificial neural networks (ANN) and on a generalized spectral (GS) approach to compensate for scatter, high-energy contamination, and lead X-rays in Ga-67 imaging. For comparison, we considered also the projections that would be acquired in the clinic using the optimal energy windows (WIN) we have reported previously for tumor detection and estimation tasks for the 93, 185, and 300 keV photopeaks. The aim of the present study is to evaluate under realistic conditions the impact of these phenomena and their compensation on tumor detection and estimation tasks in Ga-67 imaging. ANN and GS were compared on the basis of performance of a three-channel Hotelling observer (CHO), in detecting the presence of a spherical tumor of unknown size embedded in an anatomic background as well as on the basis of estimation of tumor activity. Projection datasets of spherical tumors ranging from 2 to 6 cm in diameter, located at several sites in an anthropomorphic torso phantom, were simulated using a Monte Carlo program that modeled all photon interactions in the patient as well as in the collimator and the detector for all decays between 91 and 888 keV. One hundred realistic noise realizations were generated from each very-low-noise simulated projection dataset. The presence of scatter degraded both CHO signal-to-noise ratio (SNR) and estimation accuracy. On average, the presence of scatter led to a 12% reduction in CHO SNR. Correcting for scatter further diminished CHO SNR but to a lesser extent with ANN (5% reduction) than with GS (12%). Both scatter corrections improved performance in activity estimation. ANN yielded better precision (1.8% relative standard deviation) than did GS (4%) but greater average bias (5.1% with ANN, 3.6% with GS).

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

Buitrago, C. Francisco; Bolintineanu, Dan; Seitz, Michelle E.

Designing acid- and ion-containing polymers for optimal proton, ion, or water transport would benefit profoundly from predictive models or theories that relate polymer structures with ionomer morphologies. Recently, atomistic molecular dynamics (MD) simulations were performed to study the morphologies of precise poly(ethylene-co-acrylic acid) copolymer and ionomer melts. Here, we present the first direct comparisons between scattering profiles, I(q), calculated from these atomistic MD simulations and experimental X-ray data for 11 materials. This set of precise polymers has spacers of exactly 9, 15, or 21 carbons between acid groups and has been partially neutralized with Li, Na, Cs, or Zn. Inmore » these polymers, the simulations at 120 °C reveal ionic aggregates with a range of morphologies, from compact, isolated aggregates (type 1) to branched, stringy aggregates (type 2) to branched, stringy aggregates that percolate through the simulation box (type 3). Excellent agreement is found between the simulated and experimental scattering peak positions across all polymer types and aggregate morphologies. The shape of the amorphous halo in the simulated I(q) profile is in excellent agreement with experimental I(q). We found that the modified hard-sphere scattering model fits both the simulation and experimental I(q) data for type 1 aggregate morphologies, and the aggregate sizes and separations are in agreement. Given the stringy structure in types 2 and 3, we develop a scattering model based on cylindrical aggregates. Both the spherical and cylindrical scattering models fit I(q) data from the polymers with type 2 and 3 aggregates equally well, and the extracted aggregate radii and inter- and intra-aggregate spacings are in agreement between simulation and experiment. Furthermore, these dimensions are consistent with real-space analyses of the atomistic MD simulations. By combining simulations and experiments, the ionomer scattering peak can be associated with the average distance between branches of type 2 or 3 aggregates. Furthermore, this direct comparison of X-ray scattering data to the atomistic MD simulations is a substantive step toward providing a comprehensive, predictive model for ionomer morphology, gives substantial support for this atomistic MD model, and provides new credibility to the presence of stringy, branched, and percolated ionic aggregates in precise ionomer melts.« less

Linear attenuation coefficients of tissues from 1 keV to 150 keV

NASA Astrophysics Data System (ADS)

Böke, Aysun

2014-09-01

The linear attenuation coefficients and three interaction processes have been computed for liver, kidney, muscle, fat and for a range of x-ray energies from 1 keV to 150 keV. Molecular photoelectric absorption cross sections were calculated from atomic cross section data. Total coherent (Rayleigh) and incoherent (Compton) scattering cross sections were obtained by numerical integration over combinations of F2m(x) with the Thomson formula and Sm(x) with the Klein-Nishina formula, respectively. For the coherent (Rayleigh) scattering cross section calculations, molecular form factors were obtained from recent experimental data in the literature for values of x<1 Å-1 and from the relativistic modified atomic form factors for values of x≥1 Å-1. With the inclusion of molecular interference effects in the coherent (Rayleigh) scattering, more accurate knowledge of the scatter from these tissues will be provided. The number of elements involved in tissue composition is 5 for liver, 47 for kidney, 44 for muscle and 3 for fat. The results are compared with previously published experimental and theoretical linear attenuation coefficients. In general, good agreement is obtained. The molecular form factors and scattering functions and cross sections are incorporated into a Monte Carlo program. The energy distributions of x-ray photons scattered from tissues have been simulated and the results are presented.

Constraints on Biogenic Emplacement of Crystalline Calcium Carbonate and Dolomite

NASA Astrophysics Data System (ADS)

Colas, B.; Clark, S. M.; Jacob, D. E.

2015-12-01

Amorphous calcium carbonate (ACC) is a biogenic precursor of calcium carbonates forming shells and skeletons of marine organisms, which are key components of the whole marine environment. Understanding carbonate formation is an essential prerequisite to quantify the effect climate change and pollution have on marine population. Water is a critical component of the structure of ACC and the key component controlling the stability of the amorphous state. Addition of small amounts of magnesium (1-5% of the calcium content) is known to promote the stability of ACC presumably through stabilization of the hydrogen bonding network. Understanding the hydrogen bonding network in ACC is fundamental to understand the stability of ACC. Our approach is to use Monte-Carlo simulations constrained by X-ray and neutron scattering data to determine hydrogen bonding networks in ACC as a function of magnesium doping. We have already successfully developed a synthesis protocol to make ACC, and have collected X-ray data, which is suitable for determining Ca, Mg and O correlations, and have collected neutron data, which gives information on the hydrogen/deuterium (as the interaction of X-rays with hydrogen is too low for us to be able to constrain hydrogen atom positions with only X-rays). The X-ray and neutron data are used to constrain reverse Monte-Carlo modelling of the ACC structure using the Empirical Potential Structure Refinement program, in order to yield a complete structural model for ACC including water molecule positions. We will present details of our sample synthesis and characterization methods, X-ray and neutron scattering data, and reverse Monte-Carlo simulations results, together with a discussion of the role of hydrogen bonding in ACC stability.

Spectra of clinical CT scanners using a portable Compton spectrometer.

PubMed

Duisterwinkel, H A; van Abbema, J K; van Goethem, M J; Kawachimaru, R; Paganini, L; van der Graaf, E R; Brandenburg, S

2015-04-01

Spectral information of the output of x-ray tubes in (dual source) computer tomography (CT) scanners can be used to improve the conversion of CT numbers to proton stopping power and can be used to advantage in CT scanner quality assurance. The purpose of this study is to design, validate, and apply a compact portable Compton spectrometer that was constructed to accurately measure x-ray spectra of CT scanners. In the design of the Compton spectrometer, the shielding materials were carefully chosen and positioned to reduce background by x-ray fluorescence from the materials used. The spectrum of Compton scattered x-rays alters from the original source spectrum due to various physical processes. Reconstruction of the original x-ray spectrum from the Compton scattered spectrum is based on Monte Carlo simulations of the processes involved. This reconstruction is validated by comparing directly and indirectly measured spectra of a mobile x-ray tube. The Compton spectrometer is assessed in a clinical setting by measuring x-ray spectra at various tube voltages of three different medical CT scanner x-ray tubes. The directly and indirectly measured spectra are in good agreement (their ratio being 0.99) thereby validating the reconstruction method. The measured spectra of the medical CT scanners are consistent with theoretical spectra and spectra obtained from the x-ray tube manufacturer. A Compton spectrometer has been successfully designed, constructed, validated, and applied in the measurement of x-ray spectra of CT scanners. These measurements show that our compact Compton spectrometer can be rapidly set-up using the alignment lasers of the CT scanner, thereby enabling its use in commissioning, troubleshooting, and, e.g., annual performance check-ups of CT scanners.

Inverse Compton Scattered Merger-nova: Late X-Ray Counterpart of Gravitational-wave Signals from NS–NS/BH Mergers

NASA Astrophysics Data System (ADS)

Ai, Shunke; Gao, He

2018-01-01

The recent observations of GW170817 and its electromagnetic (EM) counterparts show that double neutron star mergers could lead to rich and bright EM emissions. Recent numerical simulations suggest that neutron star and neutron star/black hole (NS–NS/BH) mergers would leave behind a central remnant surrounded by a mildly isotropic ejecta. The central remnant could launch a collimated jet and when the jet propagates through the ejecta, a mildly relativistic cocoon would be formed and the interaction between the cocoon and the ambient medium would accelerate electrons via external shock in a wide angle, so that the merger-nova photons (i.e., thermal emission from the ejecta) would be scattered into higher frequency via an inverse Compton (IC) process when they propagate through the cocoon shocked region. We find that the IC scattered component peaks at the X-ray band and it will reach its peak luminosity on the order of days (simultaneously with the merger-nova emission). With current X-ray detectors, such a late X-ray component could be detected out to 200 Mpc, depending on the merger remnant properties. It could serve as an important electromagnetic counterpart of gravitational-wave signals from NS–NS/BH mergers. Nevertheless, simultaneous detection of such a late X-ray signal and the merger-nova signal could shed light on the cocoon properties and the concrete structure of the jet.

Studying Dust Scattering Halos with Galactic X-ray Binaries

NASA Astrophysics Data System (ADS)

Beeler, Doreen; Corrales, Lia; Heinz, Sebastian

2018-01-01

Dust is an important part of the interstellar medium (ISM) and contributes to the formation of stars and planets. Since the advent of modern X-ray telescopes, Galactic X-ray point sources have permitted a closer look at all phases of the ISM. Interstellar metals from oxygen to iron — in both gas and dust form — are responsible for absorption and scattering of X-ray light. Dust scatters the light in a forward direction and creates a diffuse halo image surrounding many bright Galactic X-ray binaries. We use all the bright X-ray point sources available in the Chandra HETG archive to study dust scattering halos from the local ISM. We have described a data analysis pipeline using a combination of the data reduction software CIAO and Python. We compare our results from Chandra HETG and ACIS-I observations of a well studied dust scattering halo around GX 13+1, in order to characterize any systematic errors associated with the HETG data set. We describe how our data products will be used to measure ISM scaling relations for X-ray extinction, dust abundance, and dust-to-metal ratios.

A radially accessible tubular in situ X-ray cell for spatially resolved operando scattering and spectroscopic studies of electrochemical energy storage devices

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

Liu, Hao; Allan, Phoebe K.; Borkiewicz, Olaf J.

2016-09-16

A tubularoperandoelectrochemical cell has been developed to allow spatially resolved X-ray scattering and spectroscopic measurements of individual cell components, or regions thereof, during device operation. These measurements are enabled by the tubular cell geometry, wherein the X-ray-transparent tube walls allow radial access for the incident and scattered/transmitted X-ray beam; by probing different depths within the electrode stack, the transformation of different components or regions can be resolved. The cell is compatible with a variety of synchrotron-based scattering, absorption and imaging methodologies. The reliability of the electrochemical cell and the quality of the resulting X-ray scattering and spectroscopic data are demonstratedmore » for two types of energy storage: the evolution of the distribution of the state of charge of an Li-ion battery electrode during cycling is documented using X-ray powder diffraction, and the redistribution of ions between two porous carbon electrodes in an electrochemical double-layer capacitor is documented using X-ray absorption near-edge spectroscopy.« less

High-pressure chemistry of hydrocarbons relevant to planetary interiors and inertial confinement fusion

NASA Astrophysics Data System (ADS)

Kraus, D.; Hartley, N. J.; Frydrych, S.; Schuster, A. K.; Rohatsch, K.; Rödel, M.; Cowan, T. E.; Brown, S.; Cunningham, E.; van Driel, T.; Fletcher, L. B.; Galtier, E.; Gamboa, E. J.; Laso Garcia, A.; Gericke, D. O.; Granados, E.; Heimann, P. A.; Lee, H. J.; MacDonald, M. J.; MacKinnon, A. J.; McBride, E. E.; Nam, I.; Neumayer, P.; Pak, A.; Pelka, A.; Prencipe, I.; Ravasio, A.; Redmer, R.; Saunders, A. M.; Schölmerich, M.; Schörner, M.; Sun, P.; Turner, S. J.; Zettl, A.; Falcone, R. W.; Glenzer, S. H.; Döppner, T.; Vorberger, J.

2018-05-01

Diamond formation in polystyrene (C8H8)n, which is laser-compressed and heated to conditions around 150 GPa and 5000 K, has recently been demonstrated in the laboratory [Kraus et al., Nat. Astron. 1, 606-611 (2017)]. Here, we show an extended analysis and comparison to first-principles simulations of the acquired data and their implications for planetary physics and inertial confinement fusion. Moreover, we discuss the advanced diagnostic capabilities of adding high-quality small angle X-ray scattering and spectrally resolved X-ray scattering to the platform, which shows great prospects of precisely studying the kinetics of chemical reactions in dense plasma environments at pressures exceeding 100 GPa.

Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction

DOE PAGES

Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2017-05-26

We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in decreasing strength) elastic scattering, contributions of the electronic coherences created by nonadiabatic couplings in the avoided crossing regime, and inelastic scattering. The former probes the charge density and delivers direct information on the evolving molecular geometry. The latter two contributions are weaker and carry spatial information through the transition charge densities (off-diagonal elements of the charge-density operator). Furthermore, simulations are presented for the nonadiabatic harpooning process in the excitedmore » state of sodium fluoride.« less

X-ray EM simulation tool for ptychography dataset construction

NASA Astrophysics Data System (ADS)

Stoevelaar, L. Pjotr; Gerini, Giampiero

2018-03-01

In this paper, we present an electromagnetic full-wave modeling framework, as a support EM tool providing data sets for X-ray ptychographic imaging. Modeling the entire scattering problem with Finite Element Method (FEM) tools is, in fact, a prohibitive task, because of the large area illuminated by the beam (due to the poor focusing power at these wavelengths) and the very small features to be imaged. To overcome this problem, the spectrum of the illumination beam is decomposed into a discrete set of plane waves. This allows reducing the electromagnetic modeling volume to the one enclosing the area to be imaged. The total scattered field is reconstructed by superimposing the solutions for each plane wave illumination.

Spatiotemporal Monte Carlo transport methods in x-ray semiconductor detectors: application to pulse-height spectroscopy in a-Se.

PubMed

Fang, Yuan; Badal, Andreu; Allec, Nicholas; Karim, Karim S; Badano, Aldo

2012-01-01

The authors describe a detailed Monte Carlo (MC) method for the coupled transport of ionizing particles and charge carriers in amorphous selenium (a-Se) semiconductor x-ray detectors, and model the effect of statistical variations on the detected signal. A detailed transport code was developed for modeling the signal formation process in semiconductor x-ray detectors. The charge transport routines include three-dimensional spatial and temporal models of electron-hole pair transport taking into account recombination and trapping. Many electron-hole pairs are created simultaneously in bursts from energy deposition events. Carrier transport processes include drift due to external field and Coulombic interactions, and diffusion due to Brownian motion. Pulse-height spectra (PHS) have been simulated with different transport conditions for a range of monoenergetic incident x-ray energies and mammography radiation beam qualities. Two methods for calculating Swank factors from simulated PHS are shown, one using the entire PHS distribution, and the other using the photopeak. The latter ignores contributions from Compton scattering and K-fluorescence. Comparisons differ by approximately 2% between experimental measurements and simulations. The a-Se x-ray detector PHS responses simulated in this work include three-dimensional spatial and temporal transport of electron-hole pairs. These PHS were used to calculate the Swank factor and compare it with experimental measurements. The Swank factor was shown to be a function of x-ray energy and applied electric field. Trapping and recombination models are all shown to affect the Swank factor.

Microcracking in Composite Laminates: Simulation of Crack-Induced Ultrasound Attenuation

NASA Technical Reports Server (NTRS)

Leckey, C. A. C.; Rogge, M. D.; Parker, F. R.

2012-01-01

Microcracking in composite laminates is a known precursor to the growth of inter-ply delaminations and larger scale damage. Microcracking can lead to the attenuation of ultrasonic waves due to the crack-induced scattering. 3D elastodynamic finite integration technique (EFIT) has been implemented to explore the scattering of ultrasonic waves due to microcracks in anisotropic composite laminates. X-ray microfocus computed tomography data was directly input into the EFIT simulation for these purposes. The validated anisotropic 3D EFIT code is shown to be a useful tool for exploring the complex multiple-scattering which arises from extensive microcracking.

ACCURATE MODELING OF X-RAY EXTINCTION BY INTERSTELLAR GRAINS

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

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

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

Improving x-ray fluorescence signal for benchtop polychromatic cone-beam x-ray fluorescence computed tomography by incident x-ray spectrum optimization: A Monte Carlo study

PubMed Central

Manohar, Nivedh; Jones, Bernard L.; Cho, Sang Hyun

2014-01-01

Purpose: To develop an accurate and comprehensive Monte Carlo (MC) model of an experimental benchtop polychromatic cone-beam x-ray fluorescence computed tomography (XFCT) setup and apply this MC model to optimize incident x-ray spectrum for improving production/detection of x-ray fluorescence photons from gold nanoparticles (GNPs). Methods: A detailed MC model, based on an experimental XFCT system, was created using the Monte Carlo N-Particle (MCNP) transport code. The model was validated by comparing MC results including x-ray fluorescence (XRF) and scatter photon spectra with measured data obtained under identical conditions using 105 kVp cone-beam x-rays filtered by either 1 mm of lead (Pb) or 0.9 mm of tin (Sn). After validation, the model was used to investigate the effects of additional filtration of the incident beam with Pb and Sn. Supplementary incident x-ray spectra, representing heavier filtration (Pb: 2 and 3 mm; Sn: 1, 2, and 3 mm) were computationally generated and used with the model to obtain XRF/scatter spectra. Quasimonochromatic incident x-ray spectra (81, 85, 90, 95, and 100 keV with 10 keV full width at half maximum) were also investigated to determine the ideal energy for distinguishing gold XRF signal from the scatter background. Fluorescence signal-to-dose ratio (FSDR) and fluorescence-normalized scan time (FNST) were used as metrics to assess results. Results: Calculated XRF/scatter spectra for 1-mm Pb and 0.9-mm Sn filters matched (r ≥ 0.996) experimental measurements. Calculated spectra representing additional filtration for both filter materials showed that the spectral hardening improved the FSDR at the expense of requiring a much longer FNST. In general, using Sn instead of Pb, at a given filter thickness, allowed an increase of up to 20% in FSDR, more prominent gold XRF peaks, and up to an order of magnitude decrease in FNST. Simulations using quasimonochromatic spectra suggested that increasing source x-ray energy, in the investigated range of 81–100 keV, increased the FSDR up to a factor of 20, compared to 1 mm Pb, and further facilitated separation of gold XRF peaks from the scatter background. Conclusions: A detailed MC model of an experimental benchtop XFCT system has been developed and validated. In exemplary calculations to illustrate the usefulness of this model, it was shown that potential use of quasimonochromatic spectra or judicious choice of filter material/thickness to tailor the spectrum of a polychromatic x-ray source can significantly improve the performance of benchtop XFCT, while considering trade-offs between FSDR and FNST. As demonstrated, the current MC model is a reliable and powerful computational tool that can greatly expedite the further development of a benchtop XFCT system for routine preclinical molecular imaging with GNPs and other metal probes. PMID:25281958

Improving x-ray fluorescence signal for benchtop polychromatic cone-beam x-ray fluorescence computed tomography by incident x-ray spectrum optimization: a Monte Carlo study.

PubMed

Manohar, Nivedh; Jones, Bernard L; Cho, Sang Hyun

2014-10-01

To develop an accurate and comprehensive Monte Carlo (MC) model of an experimental benchtop polychromatic cone-beam x-ray fluorescence computed tomography (XFCT) setup and apply this MC model to optimize incident x-ray spectrum for improving production/detection of x-ray fluorescence photons from gold nanoparticles (GNPs). A detailed MC model, based on an experimental XFCT system, was created using the Monte Carlo N-Particle (MCNP) transport code. The model was validated by comparing MC results including x-ray fluorescence (XRF) and scatter photon spectra with measured data obtained under identical conditions using 105 kVp cone-beam x-rays filtered by either 1 mm of lead (Pb) or 0.9 mm of tin (Sn). After validation, the model was used to investigate the effects of additional filtration of the incident beam with Pb and Sn. Supplementary incident x-ray spectra, representing heavier filtration (Pb: 2 and 3 mm; Sn: 1, 2, and 3 mm) were computationally generated and used with the model to obtain XRF/scatter spectra. Quasimonochromatic incident x-ray spectra (81, 85, 90, 95, and 100 keV with 10 keV full width at half maximum) were also investigated to determine the ideal energy for distinguishing gold XRF signal from the scatter background. Fluorescence signal-to-dose ratio (FSDR) and fluorescence-normalized scan time (FNST) were used as metrics to assess results. Calculated XRF/scatter spectra for 1-mm Pb and 0.9-mm Sn filters matched (r ≥ 0.996) experimental measurements. Calculated spectra representing additional filtration for both filter materials showed that the spectral hardening improved the FSDR at the expense of requiring a much longer FNST. In general, using Sn instead of Pb, at a given filter thickness, allowed an increase of up to 20% in FSDR, more prominent gold XRF peaks, and up to an order of magnitude decrease in FNST. Simulations using quasimonochromatic spectra suggested that increasing source x-ray energy, in the investigated range of 81-100 keV, increased the FSDR up to a factor of 20, compared to 1 mm Pb, and further facilitated separation of gold XRF peaks from the scatter background. A detailed MC model of an experimental benchtop XFCT system has been developed and validated. In exemplary calculations to illustrate the usefulness of this model, it was shown that potential use of quasimonochromatic spectra or judicious choice of filter material/thickness to tailor the spectrum of a polychromatic x-ray source can significantly improve the performance of benchtop XFCT, while considering trade-offs between FSDR and FNST. As demonstrated, the current MC model is a reliable and powerful computational tool that can greatly expedite the further development of a benchtop XFCT system for routine preclinical molecular imaging with GNPs and other metal probes.

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

Lee, S. H.; Yang, B. X.; Collins, J. T.

Accurate and stable x-ray beam position monitors (XBPMs) are key elements in obtaining the desired user beam stability in the Advanced Photon Source Upgrade. In the next-generation XBPMs for the canted-undulator front ends, where two undulator beams are separated by 1.0 mrad, the lower beam power (<10 kW) per undulator allows us to explore lower-cost solutions based on Compton scattering from a diamond placed edge-on to the x-ray beam. Because of the high peak power density of the x-ray beams, this diamond experiences high temperatures and has to be clamped to a water-cooled heat spreader using thermal interface materials (TIMs),more » which play a key role in reducing the temperature of the diamond. To evaluate temperature changes through the interface via thermal simulations, the thermal contact resistance (TCR) of TIMs at an interface between two solid materials under even contact pressure must be known. This paper addresses the TCR measurements of several TIMs, including gold, silver, pyrolytic graphite sheet, and 3D graphene foam. In addition, a prototype of a Compton-scattering XBPM with diamond blades was installed at APS Beamline 24-ID-A in May 2015 and has been tested. This study presents the design of the Compton-scattering XBPM, and compares thermal simulation results obtained for the diamond blade of this XBPM by the finite element method with in situ empirical measurements obtained by using reliable infrared technology.« less

Structure of the floating water bridge and water in an electric field

PubMed Central

Skinner, Lawrie B.; Benmore, Chris J.; Shyam, Badri; Weber, J. K. R.; Parise, John B.

2012-01-01

The floating water bridge phenomenon is a freestanding rope-shaped connection of pure liquid water, formed under the influence of a high potential difference (approximately 15 kV). Several recent spectroscopic, optical, and neutron scattering studies have suggested that the origin of the bridge is associated with the formation of anisotropic chains of water molecules in the liquid. In this work, high energy X-ray diffraction experiments have been performed on a series of floating water bridges as a function of applied voltage, bridge length, and position within the bridge. The two-dimensional X-ray scattering data showed no direction-dependence, indicating that the bulk water molecules do not exhibit any significant preferred orientation along the electric field. The only structural changes observed were those due to heating, and these effects were found to be the same as for bulk water. These X-ray scattering measurements are supported by molecular dynamics (MD) simulations which were performed under electric fields of 106 V/m and 109 V/m. Directional structure factor calculations were made from these simulations parallel and perpendicular to the E-field. The 106 V/m model showed no significant directional-dependence (anisotropy) in the structure factors. The 109 V/m model however, contained molecules aligned by the E-field, and had significant structural anisotropy. PMID:23010930

LoCuSS: A COMPARISON OF SUNYAEV-ZEL'DOVICH EFFECT AND GRAVITATIONAL-LENSING MEASUREMENTS OF GALAXY CLUSTERS

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

Marrone, Daniel P.; Culverhouse, Thomas; Carlstrom, John E.

2009-08-20

We present the first measurement of the relationship between the Sunyaev-Zel'dovich effect (SZE) signal and the mass of galaxy clusters that uses gravitational lensing to measure cluster mass, based on 14 X-ray luminous clusters at z {approx_equal} 0.2 from the Local Cluster Substructure Survey. We measure the integrated Compton y-parameter, Y, and total projected mass of the clusters (M {sub GL}) within a projected clustercentric radius of 350 kpc, corresponding to mean overdensities of 4000-8000 relative to the critical density. We find self-similar scaling between M {sub GL} and Y, with a scatter in mass at fixed Y of 32%.more » This scatter exceeds that predicted from numerical cluster simulations, however, it is smaller than comparable measurements of the scatter in mass at fixed T{sub X} . We also find no evidence of segregation in Y between disturbed and undisturbed clusters, as had been seen with T{sub X} on the same physical scales. We compare our scaling relation to the Bonamente et al. relation based on mass measurements that assume hydrostatic equilibrium, finding no evidence for a hydrostatic mass bias in cluster cores (M {sub GL} = 0.98 {+-} 0.13 M {sub HSE}), consistent with both predictions from numerical simulations and lensing/X-ray-based measurements of mass-observable scaling relations at larger radii. Overall our results suggest that the SZE may be less sensitive than X-ray observations to the details of cluster physics in cluster cores.« less

Abstract ID: 176 Geant4 implementation of inter-atomic interference effect in small-angle coherent X-ray scattering for materials of medical interest.

PubMed

Paternò, Gianfranco; Cardarelli, Paolo; Contillo, Adriano; Gambaccini, Mauro; Taibi, Angelo

2018-01-01

Advanced applications of digital mammography such as dual-energy and tomosynthesis require multiple exposures and thus deliver higher dose compared to standard mammograms. A straightforward manner to reduce patient dose without affecting image quality would be removal of the anti-scatter grid, provided that the involved reconstruction algorithms are able to take the scatter figure into account [1]. Monte Carlo simulations are very well suited for the calculation of X-ray scatter distribution and can be used to integrate such information within the reconstruction software. Geant4 is an open source C++ particle tracking code widely used in several physical fields, including medical physics [2,3]. However, the coherent scattering cross section used by the standard Geant4 code does not take into account the influence of molecular interference. According to the independent atomic scattering approximation (the so-called free-atom model), coherent radiation is indistinguishable from primary radiation because its angular distribution is peaked in the forward direction. Since interference effects occur between x-rays scattered by neighbouring atoms in matter, it was shown experimentally that the scatter distribution is affected by the molecular structure of the target, even in amorphous materials. The most important consequence is that the coherent scatter distribution is not peaked in the forward direction, and the position of the maximum is strongly material-dependent [4]. In this contribution, we present the implementation of a method to take into account inter-atomic interference in small-angle coherent scattering in Geant4, including a dedicated data set of suitable molecular form factor values for several materials of clinical interest. Furthermore, we present scatter images of simple geometric phantoms in which the Rayleigh contribution is rigorously evaluated. Copyright © 2017.

WE-EF-207-06: Dedicated Cone-Beam Breast CT with Laterally-Shifted Detector: Monte Carlo Evaluation of X-Ray Scatter Distribution and Scatter-To-Primary Ratio

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

Shi, L; Vedantham, S; Karellas, A

2015-06-15

Purpose: To determine the spatial distribution of x-ray scatter and scatter-to-primary ratio (SPR) in projections during cone-beam breast CT (CBBCT) with laterally-shifted detector that results in coronal (fan-angle) truncation. Methods: We hypothesized that CBBCT with coronal truncation would lower SPR due to reduction in irradiated breast volume, and that the location of maximum x-ray scatter fluence (scatter-peak) in the detector plane can be determined from the ratio of irradiated-to-total breast volume, breast dimensions and system geometry. Monte Carlo simulations (GEANT4) reflecting a prototype CBBCT system were used to record the position-dependent primary and scatter x-ray photon fluence incident on themore » detector without coronal truncation (full fan-angle, 2f=24-degrees) and with coronal truncation (fan-angle, f+ f=12+2.7-degrees). Semi-ellipsoidal breasts (10/14/18-cm diameter, chest-wall to nipple length: 0.75xdiameter, 2%/14%/100% fibroglandular content) aligned with the axis-of-rotation (AOR) were modeled. Mono-energy photons were simulated and weighted for 2 spectra (49kVp, 1.4-mm Al HVL; 60kVp, 3.76-mm Al HVL). In addition to SPR, the scatter maps were analyzed to identify the location of the scatter-peak. Results: For CBBCT without fan-angle truncation, the scatter-peaks were aligned with the projection of the AOR onto the detector for all breasts. With truncated fan-beam, the scatter-peaks were laterally-shifted from the projection of the AOR along the fan-angle direction by 14/38/70-pixels for 10/14/18-cm diameter breasts. The corresponding theoretical shifts were 14.8/39.7/68-pixels (p=0.47, 2-tailed paired-ratio t-test). Along the cone-angle, the shift in scatter-peaks between truncated and full-fan angle CBBCT were 2/2/4 -pixels for 10/14/18-cm diameter breasts. CBBCT with fan-angle truncation reduced SPR by 14/22/28% for 10/14/18-cm diameter breasts. 60kVp reduced SPR by 21–25% compared to 49kVp. Peak SPR for CBBCT with fan-angle truncation (60kVp) were 0.09/0.25/0.73 for 10/14/18-cm diameter breasts. Conclusion: CBBCT with laterally-shifted detector geometry and with appropriate kVp/beam quality reduces SPR. If residual scatter needs correction, the location corresponding to scatter-peak can be analytically computed. This work was supported in part by NIH R01 CA128906. The contents are solely the responsibility of the authors and do not reflect the official views of the NIH or NCI.« less

Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium.

PubMed

Harbour, L; Dharma-Wardana, M W C; Klug, D D; Lewis, L J

2016-11-01

Ultrafast laser experiments yield increasingly reliable data on warm dense matter, but their interpretation requires theoretical models. We employ an efficient density functional neutral-pseudoatom hypernetted-chain (NPA-HNC) model with accuracy comparable to ab initio simulations and which provides first-principles pseudopotentials and pair potentials for warm-dense matter. It avoids the use of (i) ad hoc core-repulsion models and (ii) "Yukawa screening" and (iii) need not assume ion-electron thermal equilibrium. Computations of the x-ray Thomson scattering (XRTS) spectra of aluminum and beryllium are compared with recent experiments and with density-functional-theory molecular-dynamics (DFT-MD) simulations. The NPA-HNC structure factors, compressibilities, phonons, and conductivities agree closely with DFT-MD results, while Yukawa screening gives misleading results. The analysis of the XRTS data for two of the experiments, using two-temperature quasi-equilibrium models, is supported by calculations of their temperature relaxation times.

Accuracy assessment and characterization of x-ray coded aperture coherent scatter spectral imaging for breast cancer classification

PubMed Central

Lakshmanan, Manu N.; Greenberg, Joel A.; Samei, Ehsan; Kapadia, Anuj J.

2017-01-01

Abstract. Although transmission-based x-ray imaging is the most commonly used imaging approach for breast cancer detection, it exhibits false negative rates higher than 15%. To improve cancer detection accuracy, x-ray coherent scatter computed tomography (CSCT) has been explored to potentially detect cancer with greater consistency. However, the 10-min scan duration of CSCT limits its possible clinical applications. The coded aperture coherent scatter spectral imaging (CACSSI) technique has been shown to reduce scan time through enabling single-angle imaging while providing high detection accuracy. Here, we use Monte Carlo simulations to test analytical optimization studies of the CACSSI technique, specifically for detecting cancer in ex vivo breast samples. An anthropomorphic breast tissue phantom was modeled, a CACSSI imaging system was virtually simulated to image the phantom, a diagnostic voxel classification algorithm was applied to all reconstructed voxels in the phantom, and receiver-operator characteristics analysis of the voxel classification was used to evaluate and characterize the imaging system for a range of parameters that have been optimized in a prior analytical study. The results indicate that CACSSI is able to identify the distribution of cancerous and healthy tissues (i.e., fibroglandular, adipose, or a mix of the two) in tissue samples with a cancerous voxel identification area-under-the-curve of 0.94 through a scan lasting less than 10 s per slice. These results show that coded aperture scatter imaging has the potential to provide scatter images that automatically differentiate cancerous and healthy tissue within ex vivo samples. Furthermore, the results indicate potential CACSSI imaging system configurations for implementation in subsequent imaging development studies. PMID:28331884

Studies of protein-protein and protein-water interactions by small angle x-ray scattering, terahertz spectroscopy, ASMOS, and computer simulation

NASA Astrophysics Data System (ADS)

Kim, Seung Joong

The protein folding problem has been one of the most challenging subjects in biological physics due to its complexity. Energy landscape theory based on statistical mechanics provides a thermodynamic interpretation of the protein folding process. We have been working to answer fundamental questions about protein-protein and protein-water interactions, which are very important for describing the energy landscape surface of proteins correctly. At first, we present a new method for computing protein-protein interaction potentials of solvated proteins directly from SAXS data. An ensemble of proteins was modeled by Metropolis Monte Carlo and Molecular Dynamics simulations, and the global X-ray scattering of the whole model ensemble was computed at each snapshot of the simulation. The interaction potential model was optimized and iterated by a Levenberg-Marquardt algorithm. Secondly, we report that terahertz spectroscopy directly probes hydration dynamics around proteins and determines the size of the dynamical hydration shell. We also present the sequence and pH-dependence of the hydration shell and the effect of the hydrophobicity. On the other hand, kinetic terahertz absorption (KITA) spectroscopy is introduced to study the refolding kinetics of ubiquitin and its mutants. KITA results are compared to small angle X-ray scattering, tryptophan fluorescence, and circular dichroism results. We propose that KITA monitors the rearrangement of hydrogen bonding during secondary structure formation. Finally, we present development of the automated single molecule operating system (ASMOS) for a high throughput single molecule detector, which levitates a single protein molecule in a 10 microm diameter droplet by the laser guidance. I also have performed supporting calculations and simulations with my own program codes.

Short-Range Order and Collective Dynamics of DMPC Bilayers: A Comparison between Molecular Dynamics Simulations, X-Ray, and Neutron Scattering Experiments

PubMed Central

Hub, Jochen S.; Salditt, Tim; Rheinstädter, Maikel C.; de Groot, Bert L.

2007-01-01

We present an extensive comparison of short-range order and short wavelength dynamics of a hydrated phospholipid bilayer derived by molecular dynamics simulations, elastic x-ray, and inelastic neutron scattering experiments. The quantities that are compared between simulation and experiment include static and dynamic structure factors, reciprocal space mappings, and electron density profiles. We show that the simultaneous use of molecular dynamics and diffraction data can help to extract real space properties like the area per lipid and the lipid chain ordering from experimental data. In addition, we assert that the interchain distance can be computed to high accuracy from the interchain correlation peak of the structure factor. Moreover, it is found that the position of the interchain correlation peak is not affected by the area per lipid, while its correlation length decreases linearly with the area per lipid. This finding allows us to relate a property of the structure factor quantitatively to the area per lipid. Finally, the short wavelength dynamics obtained from the simulations and from inelastic neutron scattering are analyzed and compared. The conventional interpretation in terms of the three-effective-eigenmode model is found to be only partly suitable to describe the complex fluid dynamics of lipid chains. PMID:17631531

Demonstration of x-ray Thomson scattering using picosecond K-α x-ray sources in the characterization of dense heated matter

DOE PAGES

Kritcher, A. L.; Neumayer, P.; Lee, H. J.; ...

2008-10-31

Here, we present K-α x-ray Thomson scattering from shock compressed matter for use as a diagnostic in determining the temperature, density, and ionization state with picosecond resolution. The development of this source as a diagnostic as well as stringent requirements for successful K-α x-ray Thomson scattering are addressed. Here, the first elastic and inelastic scattering measurements on a medium size laser facility have been observed. We present scattering data from solid density carbon plasmas with >1X 10 5 photons in the elastic peak that validate the capability of single shot characterization of warm dense matter and the ability to usemore » this scattering source at future free electron lasers and for fusion experiments at the National Ignition Facility (NIF), LLNL.« less

Transmission of broad W/Rh and W/Al (target/filter) x-ray beams operated at 25-49 kVp through common shielding materials.

PubMed

Li, Xinhua; Zhang, Da; Liu, Bob

2012-07-01

To provide transmission data for broad 25-39 kVp (kilovolt peak) W/Rh and 25-49 kVp W/Al (target/filter, W-tungsten, Rh-rhodium, and Al-aluminum) x-ray beams through common shielding materials, such as lead, concrete, gypsum wallboard, wood, steel, and plate glass. The unfiltered W-target x-ray spectra measured on a Selenia Dimensions system (Hologic Inc., Bedford, MA) set at 20-49 kVp were, respectively, filtered using 50-μm Rh and 700-μm Al, and were subsequently used for Monte Carlo calculations. The transmission of broad x-ray beams through shielding materials was simulated using Geant4 low energy electromagnetic physics package with photon- and electron-processes above 250 eV, including photoelectric effect, Compton scattering, and Rayleigh scattering. The calculated transmission data were fitted using Archer equation with a robust fitting algorithm. The transmission of broad x-ray beams through the above-mentioned shielding materials was calculated down to about 10(-5) for 25-39 kVp W/Rh and 25-49 kVp W/Al. The fitted results of α, β, and γ in Archer equation were provided. The α values of kVp ≥ 40 were approximately consistent with those of NCRP Report No. 147. These data provide inputs for the shielding designs of x-ray imaging facilities with W-anode x-ray beams, such as from Selenia Dimensions.

X-Ray Scattering Echoes and Ghost Halos from the Intergalactic Medium: Relation to the Nature of AGN Variability

NASA Astrophysics Data System (ADS)

Corrales, Lia

2015-05-01

X-ray bright quasars might be used to trace dust in the circumgalactic and intergalactic medium through the phenomenon of X-ray scattering, which is observed around Galactic objects whose light passes through a sufficient column of interstellar gas and dust. Of particular interest is the abundance of gray dust larger than 0.1 μ m, which is difficult to detect at other wavelengths. To calculate X-ray scattering from large grains, one must abandon the traditional Rayleigh-Gans approximation. The Mie solution for the X-ray scattering optical depth of the universe is ∼ 1%. This presents a great difficulty for distinguishing dust scattered photons from the point source image of Chandra, which is currently unsurpassed in imaging resolution. The variable nature of AGNs offers a solution to this problem, as scattered light takes a longer path and thus experiences a time delay with respect to non-scattered light. If an AGN dims significantly (≳ 3 dex) due to a major feedback event, the Chandra point source image will be suppressed relative to the scattering halo, and an X-ray echo or ghost halo may become visible. I estimate the total number of scattering echoes visible by Chandra over the entire sky: {{N}ech}∼ {{10}3}({{ν }fb}/y{{r}-1}), where {{ν }fb} is the characteristic frequency of feedback events capable of dimming an AGN quickly.

An iterative three-dimensional electron density imaging algorithm using uncollimated compton scattered x rays from a polyenergetic primary pencil beam.

PubMed

Van Uytven, Eric; Pistorius, Stephen; Gordon, Richard

2007-01-01

X-ray film-screen mammography is currently the gold standard for detecting breast cancer. However, one disadvantage is that it projects a three-dimensional (3D) object onto a two-dimensional (2D) image, reducing contrast between small lesions and layers of normal tissue. Another limitation is its reduced sensitivity in women with mammographically dense breasts. Computed tomography (CT) produces a 3D image yet has had a limited role in mammography due to its relatively high dose, low resolution, and low contrast. As a first step towards implementing quantitative 3D mammography, which may improve the ability to detect and specify breast tumors, we have developed an analytical technique that can use Compton scatter to obtain 3D information of an object from a single projection. Imaging material with a pencil beam of polychromatic x rays produces a characteristic scattered photon spectrum at each point on the detector plane. A comparable distribution may be calculated using a known incident x-ray energy spectrum, beam shape, and an initial estimate of the object's 3D mass attenuation and electron density. Our iterative minimization algorithm changes the initially arbitrary electron density voxel matrix to reduce regular differences between the analytically predicted and experimentally measured spectra at each point on the detector plane. The simulated electron density converges to that of the object as the differences are minimized. The reconstruction algorithm has been validated using simulated data produced by the EGSnrc Monte Carlo code system. We applied the imaging algorithm to a cylindrically symmetric breast tissue phantom containing multiple inhomogeneities. A preliminary ROC analysis scores greater than 0.96, which indicate that under the described simplifying conditions, this approach shows promise in identifying and localizing inhomogeneities which simulate 0.5 mm calcifications with an image voxel resolution of 0.25 cm and at a dose comparable to mammography.

Solving the mystery of the internal structure of casein micelles.

PubMed

Ingham, B; Erlangga, G D; Smialowska, A; Kirby, N M; Wang, C; Matia-Merino, L; Haverkamp, R G; Carr, A J

2015-04-14

The interpretation of milk X-ray and neutron scattering data in relation to the internal structure of the casein micelle is an ongoing debate. We performed resonant X-ray scattering measurements on liquid milk and conclusively identified key scattering features, namely those corresponding to the size of and the distance between colloidal calcium phosphate particles. An X-ray scattering feature commonly assigned to the particle size is instead due to protein inhomogeneities.

ImaSim, a software tool for basic education of medical x-ray imaging in radiotherapy and radiology

NASA Astrophysics Data System (ADS)

Landry, Guillaume; deBlois, François; Verhaegen, Frank

2013-11-01

Introduction: X-ray imaging is an important part of medicine and plays a crucial role in radiotherapy. Education in this field is mostly limited to textbook teaching due to equipment restrictions. A novel simulation tool, ImaSim, for teaching the fundamentals of the x-ray imaging process based on ray-tracing is presented in this work. ImaSim is used interactively via a graphical user interface (GUI). Materials and methods: The software package covers the main x-ray based medical modalities: planar kilo voltage (kV), planar (portal) mega voltage (MV), fan beam computed tomography (CT) and cone beam CT (CBCT) imaging. The user can modify the photon source, object to be imaged and imaging setup with three-dimensional editors. Objects are currently obtained by combining blocks with variable shapes. The imaging of three-dimensional voxelized geometries is currently not implemented, but can be added in a later release. The program follows a ray-tracing approach, ignoring photon scatter in its current implementation. Simulations of a phantom CT scan were generated in ImaSim and were compared to measured data in terms of CT number accuracy. Spatial variations in the photon fluence and mean energy from an x-ray tube caused by the heel effect were estimated from ImaSim and Monte Carlo simulations and compared. Results: In this paper we describe ImaSim and provide two examples of its capabilities. CT numbers were found to agree within 36 Hounsfield Units (HU) for bone, which corresponds to a 2% attenuation coefficient difference. ImaSim reproduced the heel effect reasonably well when compared to Monte Carlo simulations. Discussion: An x-ray imaging simulation tool is made available for teaching and research purposes. ImaSim provides a means to facilitate the teaching of medical x-ray imaging.

In Situ Three-Dimensional Reciprocal-Space Mapping of Diffuse Scattering Intensity Distribution and Data Analysis for Precursor Phenomenon in Shape-Memory Alloy

NASA Astrophysics Data System (ADS)

Cheng, Tian-Le; Ma, Fengde D.; Zhou, Jie E.; Jennings, Guy; Ren, Yang; Jin, Yongmei M.; Wang, Yu U.

2012-01-01

Diffuse scattering contains rich information on various structural disorders, thus providing a useful means to study the nanoscale structural deviations from the average crystal structures determined by Bragg peak analysis. Extraction of maximal information from diffuse scattering requires concerted efforts in high-quality three-dimensional (3D) data measurement, quantitative data analysis and visualization, theoretical interpretation, and computer simulations. Such an endeavor is undertaken to study the correlated dynamic atomic position fluctuations caused by thermal vibrations (phonons) in precursor state of shape-memory alloys. High-quality 3D diffuse scattering intensity data around representative Bragg peaks are collected by using in situ high-energy synchrotron x-ray diffraction and two-dimensional digital x-ray detector (image plate). Computational algorithms and codes are developed to construct the 3D reciprocal-space map of diffuse scattering intensity distribution from the measured data, which are further visualized and quantitatively analyzed to reveal in situ physical behaviors. Diffuse scattering intensity distribution is explicitly formulated in terms of atomic position fluctuations to interpret the experimental observations and identify the most relevant physical mechanisms, which help set up reduced structural models with minimal parameters to be efficiently determined by computer simulations. Such combined procedures are demonstrated by a study of phonon softening phenomenon in precursor state and premartensitic transformation of Ni-Mn-Ga shape-memory alloy.

X-ray Scattering Measurement of the Heat Capacity Ratio in Shock Compressed Matter

NASA Astrophysics Data System (ADS)

Fortmann, C.; Lee, H. J.; Doeppner, Tilo; Kritcher, A. L.; Landen, O. L.; Falcone, R. W.; Glenzer, S. H.

2011-10-01

We developed accurate x-ray scattering techniques to measure properties of matter under extreme conditions of density and temperature in intense laser-solid interaction experiments. We report on novel applications of x-ray scattering to measure the heat-capacity ratio γ =cp /cv of a Be plasma which determines the equation of state of the system. Ultraintense laser radiation is focussed onto both sides of a Be foil, creating two counterpropagating planar shock waves that collide in the target center. A second set of lasers produces Zn He- α radiation of 8.9 keV energy that scatters from the shock-compressed matter. We observe temperatures of 10eV and 15eV and mass densities of 5g/cm3 and 11g/cm3 before and after the shock collision. Applying the Rankine-Hugoniot relations for counterpropagating shocks we then infer γ as a function of density using only the measured mass compression ratios. Our results agree with equation of state models and DFT simulations. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. We acknowledge support from the Alexander von Humboldt-Foundation.

Simulation the spatial resolution of an X-ray imager based on zinc oxide nanowires in anodic aluminium oxide membrane by using MCNP and OPTICS Codes

NASA Astrophysics Data System (ADS)

Samarin, S. N.; Saramad, S.

2018-05-01

The spatial resolution of a detector is a very important parameter for x-ray imaging. A bulk scintillation detector because of spreading of light inside the scintillator does't have a good spatial resolution. The nanowire scintillators because of their wave guiding behavior can prevent the spreading of light and can improve the spatial resolution of traditional scintillation detectors. The zinc oxide (ZnO) scintillator nanowire, with its simple construction by electrochemical deposition in regular hexagonal structure of Aluminum oxide membrane has many advantages. The three dimensional absorption of X-ray energy in ZnO scintillator is simulated by a Monte Carlo transport code (MCNP). The transport, attenuation and scattering of the generated photons are simulated by a general-purpose scintillator light response simulation code (OPTICS). The results are compared with a previous publication which used a simulation code of the passage of particles through matter (Geant4). The results verify that this scintillator nanowire structure has a spatial resolution less than one micrometer.

X-ray Scattering Combined with Coordinate-Based Analyses for Applications in Natural and Artificial Photosynthesis

PubMed Central

Tiede, David M.; Mardis, Kristy L.; Zuo, Xiaobing

2009-01-01

Advances in x-ray light sources and detectors have created opportunities for advancing our understanding of structure and structural dynamics for supramolecular assemblies in solution by combining x-ray scattering measurement with coordinate-based modeling methods. In this review the foundations for x-ray scattering are discussed and illustrated with selected examples demonstrating the ability to correlate solution x-ray scattering measurements to molecular structure, conformation, and dynamics. These approaches are anticipated to have a broad range of applications in natural and artificial photosynthesis by offering possibilities for structure resolution for dynamic supramolecular assemblies in solution that can not be fully addressed with crystallographic techniques, and for resolving fundamental mechanisms for solar energy conversion by mapping out structure in light-excited reaction states. PMID:19636808

Coherent X-ray Scattering from Liquid-Air Interfaces

NASA Astrophysics Data System (ADS)

Shpyrko, Oleg

Advances in synchrotron x-ray scattering techniques allow studies of structure and dynamics of liquid surfaces with unprecedented resolution. I will review x-ray scattering measurements of thermally excited capillary fluctuations in liquids, thin polymer liquid films and polymer surfaces in confined geometry. X-ray Diffuse scattering profile due to Debye-Waller like roughening of the surface allows to probe the distribution of capillary fluctuations over a wide range of length scales, while using X-ray Photon Correlation Spectroscopy (XPCS) one is able to directly couple to nanoscale dynamics of these surface fluctuations, over a wide range of temporal and spacial scales. I will also discuss recent XPCS measurements of lateral diffusion dynamics in Langmuir monolayers assembled at the liquid-air interface. This research was supported by NSF CAREER Grant 0956131.

Anisotropy enhanced X-ray scattering from solvated transition metal complexes

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

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

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

Anisotropy enhanced X-ray scattering from solvated transition metal complexes

DOE PAGES

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

2018-02-13

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

Electronic structure and magnetic properties of the half-metallic ferrimagnet Mn2VAl probed by soft x-ray spectroscopies

NASA Astrophysics Data System (ADS)

Nagai, K.; Fujiwara, H.; Aratani, H.; Fujioka, S.; Yomosa, H.; Nakatani, Y.; Kiss, T.; Sekiyama, A.; Kuroda, F.; Fujii, H.; Oguchi, T.; Tanaka, A.; Miyawaki, J.; Harada, Y.; Takeda, Y.; Saitoh, Y.; Suga, S.; Umetsu, R. Y.

2018-01-01

We have studied the electronic structure of ferrimagnetic Mn2VAl single crystals by means of soft x-ray absorption spectroscopy (XAS), x-ray absorption magnetic circular dichroism (XMCD), and resonant soft x-ray inelastic scattering (RIXS). We have successfully observed the XMCD signals for all the constituent elements. The Mn L2 ,3 XAS and XMCD spectra are reproduced by spectral simulations based on density-functional theory, indicating the itinerant character of the Mn 3 d states. On the other hand, the V 3 d electrons are rather localized since the ionic model can qualitatively explain the V L2 ,3 XAS and XMCD spectra. This picture is consistent with local d d excitations revealed by the V L3 RIXS.

Fine Structure of Diffuse Scattering Rings in Al-Li-Cu Quasicrystal: A Comparative X-ray and Electron Diffraction Study

NASA Astrophysics Data System (ADS)

Donnadieu, P.; Dénoyer, F.

1996-11-01

A comparative X-ray and electron diffraction study has been performed on Al-Li-Cu icosahedral quasicrystal in order to investigate the diffuse scattering rings revealed by a previous work. Electron diffraction confirms the existence of rings but shows that the rings have a fine structure. The diffuse aspect on the X-ray diffraction patterns is then due to an averaging effect. Recent simulations based on the model of canonical cells related to the icosahedral packing give diffractions patterns in agreement with this fine structure effect. Nous comparons les diagrammes de diffraction des rayon-X et des électrons obtenus sur les mêmes échantillons du quasicristal icosaèdrique Al-Li-Cu. Notre but est d'étudier les anneaux de diffusion diffuse mis en évidence par un travail précédent. Les diagrammes de diffraction électronique confirment la présence des anneaux mais ils montrent aussi que ces anneaux possèdent une structure fine. L'aspect diffus des anneaux révélés par la diffraction des rayons X est dû à un effet de moyenne. Des simulations récentes basées sur la décomposition en cellules canoniques de l'empilement icosaédrique produisent des diagrammes de diffraction en accord avec ces effects de structure fine.

Predicting the X-ray polarization of type 2 Seyfert galaxies

NASA Astrophysics Data System (ADS)

Marin, F.; Dovčiak, M.; Muleri, F.; Kislat, F. F.; Krawczynski, H. S.

2018-01-01

Infrared, optical and ultraviolet spectropolarimetric observations have proven to be ideal tools for the study of the hidden nuclei of type 2 active galactic nuclei (AGN) and for constraining the composition and morphology of the sub-parsec scale emission components. In this paper, we extend the analysis to the polarization of the X-rays from type 2 AGN. Combining two radiative transfer codes, we performed the first simulations of photons originating in the gravity-dominated vicinity of the black hole and scattering in structures all the way out to the parsec-scale torus and polar winds. We demonstrate that, when strong gravity effects are accounted for, the X-ray polarimetric signal of Seyfert-2s carries as much information about the central AGN components as spectropolarimetric observations of Seyfert-1s. The spectropolarimetric measurements can constrain the spin of the central supermassive black hole even in edge-on AGN, the hydrogen column density along the observer's line-of-sight and the composition of the polar outflows. However, the polarization state of the continuum source is washed out by multiple scattering, and should not be measurable unless the initial polarization is exceptionally strong. Finally, we estimate that modern X-ray polarimeters, either based on the photoelectric effect or on Compton scattering, will require long observational times on the order of a couple of megaseconds to be able to properly measure the polarization of type 2 AGN.

Focusing polycapillary to reduce parasitic scattering for inelastic x-ray measurements at high pressure

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

Chow, P., E-mail: pchow@carnegiescience.edu; Xiao, Y. M.; Rod, E.

2015-07-15

The double-differential scattering cross-section for the inelastic scattering of x-ray photons from electrons is typically orders of magnitude smaller than that of elastic scattering. With samples 10-100 μm size in a diamond anvil cell at high pressure, the inelastic x-ray scattering signals from samples are obscured by scattering from the cell gasket and diamonds. One major experimental challenge is to measure a clean inelastic signal from the sample in a diamond anvil cell. Among the many strategies for doing this, we have used a focusing polycapillary as a post-sample optic, which allows essentially only scattered photons within its input fieldmore » of view to be refocused and transmitted to the backscattering energy analyzer of the spectrometer. We describe the modified inelastic x-ray spectrometer and its alignment. With a focused incident beam which matches the sample size and the field of view of polycapillary, at relatively large scattering angles, the polycapillary effectively reduces parasitic scattering from the diamond anvil cell gasket and diamonds. Raw data collected from the helium exciton measured by x-ray inelastic scattering at high pressure using the polycapillary method are compared with those using conventional post-sample slit collimation.« less

Assessment of surface roughness by use of soft x-ray scattering

NASA Astrophysics Data System (ADS)

Meng, Yan-li; Wang, Yong-gang; Chen, Shu-yan; Chen, Bo

2009-08-01

A soft x-ray reflectometer with laser produced plasma source has been designed, which can work from wavelength 8nm to 30 nm and has high performance. Using the soft x-ray reflectometer above, the scattering light distribution of silicon and zerodur mirrors which have super-smooth surfaces could be measured at different incidence angle and different wavelength. The measurement when the incidence angle is 2 degree and the wavelength is 11nm has been given in this paper. A surface scattering theory of soft x-ray grazing incidence optics based on linear system theory and an inverse scattering mathematical model is introduced. The vector scattering theory of soft x-ray scattering also is stated in detail. The scattering data are analyzed by both the methods above respectively to give information about the surface profiles. On the other hand, both the two samples are measured by WYKO surface profiler, and the surface roughness of the silicon and zerodur mirror is 1.3 nm and 1.5nm respectively. The calculated results are in quantitative agreement with those measured by WYKO surface profiler, which indicates that soft x-ray scattering is a very useful tool for the evaluation of highly polished surfaces. But there still some difference among the results of different theory and WYKO, and the possible reasons of such difference have been discussed in detail.

CatSim: a new computer assisted tomography simulation environment

NASA Astrophysics Data System (ADS)

De Man, Bruno; Basu, Samit; Chandra, Naveen; Dunham, Bruce; Edic, Peter; Iatrou, Maria; McOlash, Scott; Sainath, Paavana; Shaughnessy, Charlie; Tower, Brendon; Williams, Eugene

2007-03-01

We present a new simulation environment for X-ray computed tomography, called CatSim. CatSim provides a research platform for GE researchers and collaborators to explore new reconstruction algorithms, CT architectures, and X-ray source or detector technologies. The main requirements for this simulator are accurate physics modeling, low computation times, and geometrical flexibility. CatSim allows simulating complex analytic phantoms, such as the FORBILD phantoms, including boxes, ellipsoids, elliptical cylinders, cones, and cut planes. CatSim incorporates polychromaticity, realistic quantum and electronic noise models, finite focal spot size and shape, finite detector cell size, detector cross-talk, detector lag or afterglow, bowtie filtration, finite detector efficiency, non-linear partial volume, scatter (variance-reduced Monte Carlo), and absorbed dose. We present an overview of CatSim along with a number of validation experiments.

The second-order differential phase contrast and its retrieval for imaging with x-ray Talbot interferometry.

PubMed

Yang, Yi; Tang, Xiangyang

2012-12-01

The x-ray differential phase contrast imaging implemented with the Talbot interferometry has recently been reported to be capable of providing tomographic images corresponding to attenuation-contrast, phase-contrast, and dark-field contrast, simultaneously, from a single set of projection data. The authors believe that, along with small-angle x-ray scattering, the second-order phase derivative Φ(") (s)(x) plays a role in the generation of dark-field contrast. In this paper, the authors derive the analytic formulae to characterize the contribution made by the second-order phase derivative to the dark-field contrast (namely, second-order differential phase contrast) and validate them via computer simulation study. By proposing a practical retrieval method, the authors investigate the potential of second-order differential phase contrast imaging for extensive applications. The theoretical derivation starts at assuming that the refractive index decrement of an object can be decomposed into δ = δ(s) + δ(f), where δ(f) corresponds to the object's fine structures and manifests itself in the dark-field contrast via small-angle scattering. Based on the paraxial Fresnel-Kirchhoff theory, the analytic formulae to characterize the contribution made by δ(s), which corresponds to the object's smooth structures, to the dark-field contrast are derived. Through computer simulation with specially designed numerical phantoms, an x-ray differential phase contrast imaging system implemented with the Talbot interferometry is utilized to evaluate and validate the derived formulae. The same imaging system is also utilized to evaluate and verify the capability of the proposed method to retrieve the second-order differential phase contrast for imaging, as well as its robustness over the dimension of detector cell and the number of steps in grating shifting. Both analytic formulae and computer simulations show that, in addition to small-angle scattering, the contrast generated by the second-order derivative is magnified substantially by the ratio of detector cell dimension over grating period, which plays a significant role in dark-field imaging implemented with the Talbot interferometry. The analytic formulae derived in this work to characterize the second-order differential phase contrast in the dark-field imaging implemented with the Talbot interferometry are of significance, which may initiate more activities in the research and development of x-ray differential phase contrast imaging for extensive preclinical and eventually clinical applications.

Generation of High Brightness X-rays with the PLEIADES Thomson X-ray Source

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

Brown, W J; Anderson, S G; Barty, C P J

2003-05-28

The use of short laser pulses to generate high peak intensity, ultra-short x-ray pulses enables exciting new experimental capabilities, such as femtosecond pump-probe experiments used to temporally resolve material structural dynamics on atomic time scales. PLEIADES (Picosecond Laser Electron InterAction for Dynamic Evaluation of Structures) is a next generation Thomson scattering x-ray source being developed at Lawrence Livermore National Laboratory (LLNL). Ultra-fast picosecond x-rays (10-200 keV) are generated by colliding an energetic electron beam (20-100 MeV) with a high intensity, sub-ps, 800 nm laser pulse. The peak brightness of the source is expected to exceed 10{sup 20} photons/s/0.1% bandwidth/mm2/mrad2. Simulationsmore » of the electron beam production, transport, and final focus are presented. Electron beam measurements, including emittance and final focus spot size are also presented and compared to simulation results. Measurements of x-ray production are also reported and compared to theoretical calculations.« less

Compton spectra of atoms at high x-ray intensity

NASA Astrophysics Data System (ADS)

Son, Sang-Kil; Geffert, Otfried; Santra, Robin

2017-03-01

Compton scattering is the nonresonant inelastic scattering of an x-ray photon by an electron and has been used to probe the electron momentum distribution in gas-phase and condensed-matter samples. In the low x-ray intensity regime, Compton scattering from atoms dominantly comes from bound electrons in neutral atoms, neglecting contributions from bound electrons in ions and free (ionized) electrons. In contrast, in the high x-ray intensity regime, the sample experiences severe ionization via x-ray multiphoton multiple ionization dynamics. Thus, it becomes necessary to take into account all the contributions to the Compton scattering signal when atoms are exposed to high-intensity x-ray pulses provided by x-ray free-electron lasers (XFELs). In this paper, we investigate the Compton spectra of atoms at high x-ray intensity, using an extension of the integrated x-ray atomic physics toolkit, xatom. As the x-ray fluence increases, there is a significant contribution from ionized electrons to the Compton spectra, which gives rise to strong deviations from the Compton spectra of neutral atoms. The present study provides not only understanding of the fundamental XFEL-matter interaction but also crucial information for single-particle imaging experiments, where Compton scattering is no longer negligible. , which features invited work from the best early-career researchers working within the scope of J. Phys. B. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Sang-Kil Son was selected by the Editorial Board of J. Phys. B as an Emerging Leader.

Quantitative evaluation of statistical errors in small-angle X-ray scattering measurements

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

Sedlak, Steffen M.; Bruetzel, Linda K.; Lipfert, Jan

A new model is proposed for the measurement errors incurred in typical small-angle X-ray scattering (SAXS) experiments, which takes into account the setup geometry and physics of the measurement process. The model accurately captures the experimentally determined errors from a large range of synchrotron and in-house anode-based measurements. Its most general formulation gives for the variance of the buffer-subtracted SAXS intensity σ 2(q) = [I(q) + const.]/(kq), whereI(q) is the scattering intensity as a function of the momentum transferq;kand const. are fitting parameters that are characteristic of the experimental setup. The model gives a concrete procedure for calculating realistic measurementmore » errors for simulated SAXS profiles. In addition, the results provide guidelines for optimizing SAXS measurements, which are in line with established procedures for SAXS experiments, and enable a quantitative evaluation of measurement errors.« less

Visible light scatter measurements of the Advanced X-ray Astronomical Facility /AXAF/ mirror samples

NASA Technical Reports Server (NTRS)

Griner, D. B.

1981-01-01

NASA is studying the properties of mirror surfaces for X-ray telescopes, the data of which will be used to develop the telescope system for the Advanced X-ray Astronomical Facility. Visible light scatter measurements, using a computer controlled scanner, are made of various mirror samples to determine surface roughness. Total diffuse scatter is calculated using numerical integration techniques and used to estimate the rms surface roughness. The data measurements are then compared with X-ray scatter measurements of the same samples. A summary of the data generated is presented, along with graphs showing changes in scatter on samples before and after cleaning. Results show that very smooth surfaces can be polished on the common substrate materials (from 2 to 10 Angstroms), and nickel appears to give the lowest visible light scatter.

Photoelectron angular distribution from free SiO2 nanoparticles as a probe of elastic electron scattering.

PubMed

Antonsson, E; Langer, B; Halfpap, I; Gottwald, J; Rühl, E

2017-06-28

In order to gain quantitative information on the surface composition of nanoparticles from X-ray photoelectron spectroscopy, a detailed understanding of photoelectron transport phenomena in these samples is needed. Theoretical results on the elastic and inelastic scattering have been reported, but a rigorous experimental verification is lacking. We report in this work on the photoelectron angular distribution from free SiO 2 nanoparticles (d = 122 ± 9 nm) after ionization by soft X-rays above the Si 2p and O 1s absorption edges, which gives insight into the relative importance of elastic and inelastic scattering channels in the sample particles. The photoelectron angular anisotropy is found to be lower for photoemission from SiO 2 nanoparticles than that expected from the theoretical values for the isolated Si and O atoms in the photoelectron kinetic energy range 20-380 eV. The reduced angular anisotropy is explained by elastic scattering of the outgoing photoelectrons from neighboring atoms, smearing out the atomic distribution. Photoelectron angular distributions yield detailed information on photoelectron elastic scattering processes allowing for a quantification of the number of elastic scattering events the photoelectrons have undergone prior to leaving the sample. The interpretation of the experimental photoelectron angular distributions is complemented by Monte Carlo simulations, which take inelastic and elastic photoelectron scattering into account using theoretical values for the scattering cross sections. The results of the simulations reproduce the experimental photoelectron angular distributions and provide further support for the assignment that elastic and inelastic electron scattering processes need to be considered.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Low-energy d-d excitations in MnO studied by resonant x-ray fluorescence spectroscopy

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

Butorin, S.M.; Guo, J.; Magnuson, M.

1997-04-01

Resonant soft X-ray emission spectroscopy has been demonstrated to possess interesting abilities for studies of electronic structure in various systems, such as symmetry probing, alignment and polarization dependence, sensitivity to channel interference, etc. In the present abstract the authors focus on the feasibility of resonant soft X-ray emission to probe low energy excitations by means of resonant electronic X-ray Raman scattering. Resonant X-ray emission can be regarded as an inelastic scattering process where a system in the ground state is transferred to a low excited state via a virtual core excitation. The energy closeness to a core excitation of themore » exciting radiation enhances the (generally) low probability for inelastic scattering at these wavelengths. Therefore soft X-ray emission spectroscopy (in resonant electronic Raman mode) can be used to study low energy d-d excitations in transition metal systems. The involvement of the intermediate core state allows one to use the selection rules of X-ray emission, and the appearance of the elastically scattered line in the spectra provides the reference to the ground state.« less

Simulations of polarization from accretion disks

NASA Astrophysics Data System (ADS)

Schultz, J.

2000-12-01

The Monte Carlo Method was used to estimate the level of polarization from axisymmetric accretion disks similar to those in low-mass X-ray binaries and some classes of cataclysmic variables. In low-mass X-ray binaries electron scattering is supposed to be the dominant opacity source in the inner disk, and most of the optical light is produced in the disk. Thompson scattering occuring in the disk corona produces linear polarization. Detailed theoretical models of accretion disks are numerous, but simple mathematical disk models were used, as the accuracy of polarization measurements does not allow distinction of the fine details of disk models. Stokes parameters were used for the radiative transfer. The simulations indicate that the vertical distribution of emissivity has the greatest effect on polarization, and variations of radial emissivity distribution have no detectable effect on polarization. Irregularities in the disk may reduce the degree of polarization. The polarization levels produced by simulations are detectable with modern instruments. Polarization measurements could be used to get rough constraints on the vertical emissivity distribution of an accretion disk, provided that a reasonably accurate disk model can be constructed from photometric or spectrosopic observations in optical and/or X-ray wavelengths. Mainly based on observations taken at the Observatoire de Haute-Provence, France, and on some observations obtained at the European Southern Observatory, Chile (ESO Prog. IDs: 57.C-0492, 59.C-0293, 61.C-0512).

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

Manohar, Nivedh; Jones, Bernard L.; Cho, Sang Hyun, E-mail: scho@mdanderson.org

Purpose: To develop an accurate and comprehensive Monte Carlo (MC) model of an experimental benchtop polychromatic cone-beam x-ray fluorescence computed tomography (XFCT) setup and apply this MC model to optimize incident x-ray spectrum for improving production/detection of x-ray fluorescence photons from gold nanoparticles (GNPs). Methods: A detailed MC model, based on an experimental XFCT system, was created using the Monte Carlo N-Particle (MCNP) transport code. The model was validated by comparing MC results including x-ray fluorescence (XRF) and scatter photon spectra with measured data obtained under identical conditions using 105 kVp cone-beam x-rays filtered by either 1 mm of leadmore » (Pb) or 0.9 mm of tin (Sn). After validation, the model was used to investigate the effects of additional filtration of the incident beam with Pb and Sn. Supplementary incident x-ray spectra, representing heavier filtration (Pb: 2 and 3 mm; Sn: 1, 2, and 3 mm) were computationally generated and used with the model to obtain XRF/scatter spectra. Quasimonochromatic incident x-ray spectra (81, 85, 90, 95, and 100 keV with 10 keV full width at half maximum) were also investigated to determine the ideal energy for distinguishing gold XRF signal from the scatter background. Fluorescence signal-to-dose ratio (FSDR) and fluorescence-normalized scan time (FNST) were used as metrics to assess results. Results: Calculated XRF/scatter spectra for 1-mm Pb and 0.9-mm Sn filters matched (r ≥ 0.996) experimental measurements. Calculated spectra representing additional filtration for both filter materials showed that the spectral hardening improved the FSDR at the expense of requiring a much longer FNST. In general, using Sn instead of Pb, at a given filter thickness, allowed an increase of up to 20% in FSDR, more prominent gold XRF peaks, and up to an order of magnitude decrease in FNST. Simulations using quasimonochromatic spectra suggested that increasing source x-ray energy, in the investigated range of 81–100 keV, increased the FSDR up to a factor of 20, compared to 1 mm Pb, and further facilitated separation of gold XRF peaks from the scatter background. Conclusions: A detailed MC model of an experimental benchtop XFCT system has been developed and validated. In exemplary calculations to illustrate the usefulness of this model, it was shown that potential use of quasimonochromatic spectra or judicious choice of filter material/thickness to tailor the spectrum of a polychromatic x-ray source can significantly improve the performance of benchtop XFCT, while considering trade-offs between FSDR and FNST. As demonstrated, the current MC model is a reliable and powerful computational tool that can greatly expedite the further development of a benchtop XFCT system for routine preclinical molecular imaging with GNPs and other metal probes.« less

A highly sensitive x-ray imaging modality for hepatocellular carcinoma detection in vitro

NASA Astrophysics Data System (ADS)

Rand, Danielle; Walsh, Edward G.; Derdak, Zoltan; Wands, Jack R.; Rose-Petruck, Christoph

2015-01-01

Innovations that improve sensitivity and reduce cost are of paramount importance in diagnostic imaging. The novel x-ray imaging modality called spatial frequency heterodyne imaging (SFHI) is based on a linear arrangement of x-ray source, tissue, and x-ray detector, much like that of a conventional x-ray imaging apparatus. However, SFHI rests on a complete paradigm reversal compared to conventional x-ray absorption-based radiology: while scattered x-rays are carefully rejected in absorption-based x-ray radiology to enhance the image contrast, SFHI forms images exclusively from x-rays scattered by the tissue. In this study we use numerical processing to produce x-ray scatter images of hepatocellular carcinoma labeled with a nanoparticle contrast agent. We subsequently compare the sensitivity of SFHI in this application to that of both conventional x-ray imaging and magnetic resonance imaging (MRI). Although SFHI is still in the early stages of its development, our results show that the sensitivity of SFHI is an order of magnitude greater than that of absorption-based x-ray imaging and approximately equal to that of MRI. As x-ray imaging modalities typically have lower installation and service costs compared to MRI, SFHI could become a cost effective alternative to MRI, particularly in areas of the world with inadequate availability of MRI facilities.

Ambient dose equivalent and effective dose from scattered x-ray spectra in mammography for Mo/Mo, Mo/Rh and W/Rh anode/filter combinations.

PubMed

Künzel, R; Herdade, S B; Costa, P R; Terini, R A; Levenhagen, R S

2006-04-21

In this study, scattered x-ray distributions were produced by irradiating a tissue equivalent phantom under clinical mammographic conditions by using Mo/Mo, Mo/Rh and W/Rh anode/filter combinations, for 25 and 30 kV tube voltages. Energy spectra of the scattered x-rays have been measured with a Cd(0.9)Zn(0.1)Te (CZT) detector for scattering angles between 30 degrees and 165 degrees . Measurement and correction processes have been evaluated through the comparison between the values of the half-value layer (HVL) and air kerma calculated from the corrected spectra and measured with an ionization chamber in a nonclinical x-ray system with a W/Mo anode/filter combination. The shape of the corrected x-ray spectra measured in the nonclinical system was also compared with those calculated using semi-empirical models published in the literature. Scattered x-ray spectra measured in the clinical x-ray system have been characterized through the calculation of HVL and mean photon energy. Values of the air kerma, ambient dose equivalent and effective dose have been evaluated through the corrected x-ray spectra. Mean conversion coefficients relating the air kerma to the ambient dose equivalent and to the effective dose from the scattered beams for Mo/Mo, Mo/Rh and W/Rh anode/filter combinations were also evaluated. Results show that for the scattered radiation beams the ambient dose equivalent provides an overestimate of the effective dose by a factor of about 5 in the mammography energy range. These results can be used in the control of the dose limits around a clinical unit and in the calculation of more realistic protective shielding barriers in mammography.

Dosimetric evaluation of the effect of dental implants in head and neck radiotherapy.

PubMed

Ozen, Julide; Dirican, Bahar; Oysul, Kaan; Beyzadeoglu, Murat; Ucok, Ozlem; Beydemir, Bedri

2005-06-01

The aim of the study was to examine the dose enhancement from scattered radiation at bone-dental implant interfaces during simulated head and neck radiotherapy. Four cylindrical titanium dental implants with 3 different sizes and lengths were implanted into a human mandible in 4 different positions. Ionization measurements for 6 MV X, 25 MV X, and Co-60 gamma rays were done. Thermoluminescent dosimeter (TLD 100 ) chips were used to measure radiation dose enhancement due to the scattered electrons from titanium and electronic disequilibrium at the tissue-metal interface. The results showed that for Co-60, there is a 21% maximum increase in dose to alveolar mandibular bone at the close proximity to the titanium. For 6-MV x-rays the dose enhancement increase was almost the same or slightly lower than for Co-60, while for 25-MV high-energy x-rays, dose enhancement was lower than that of others. This increase in dose enhancement fell off rapidly and became insignificant at 2 mm from the interface. Total dose that may lead to osteoradionecrosis risk of the mandible is slightly but not significantly affected by the scattered dose of the dental implants of lower jaw in the radiation field exposed to 3 different radiation beams.

Toroidal silicon polarization analyzer for resonant inelastic x-ray scattering

DOE PAGES

Gao, Xuan; Casa, Diego; Kim, Jungho; ...

2016-08-15

Resonant Inelastic X-ray Scattering (RIXS) is a powerful probe for studying electronic excitations in materials. Standard high energy RIXS measurements do not measure the polarization of the scattered x-rays, which is unfortunate since it carries information about the nature and symmetry of the excitations involved in the scattering process. Moreover we report the fabrication of thin Si-based polarization analyzers with a double-concave toroidal surface, useful for L-edge RIXS studies in heavier atoms such as the 5-d transition metals.

X-ray coherent scattering tomography of textured material (Conference Presentation)

NASA Astrophysics Data System (ADS)

Zhu, Zheyuan; Pang, Shuo

2017-05-01

Small-angle X-ray scattering (SAXS) measures the signature of angular-dependent coherently scattered X-rays, which contains richer information in material composition and structure compared to conventional absorption-based computed tomography. SAXS image reconstruction method of a 2 or 3 dimensional object based on computed tomography, termed as coherent scattering computed tomography (CSCT), enables the detection of spatially-resolved, material-specific isotropic scattering signature inside an extended object, and provides improved contrast for medical diagnosis, security screening, and material characterization applications. However, traditional CSCT methods assumes materials are fine powders or amorphous, and possess isotropic scattering profiles, which is not generally true for all materials. Anisotropic scatters cannot be captured using conventional CSCT method and result in reconstruction errors. To obtain correct information from the sample, we designed new imaging strategy which incorporates extra degree of detector motion into X-ray scattering tomography for the detection of anisotropic scattered photons from a series of two-dimensional intensity measurements. Using a table-top, narrow-band X-ray source and a panel detector, we demonstrate the anisotropic scattering profile captured from an extended object and the reconstruction of a three-dimensional object. For materials possessing a well-organized crystalline structure with certain symmetry, the scatter texture is more predictable. We will also discuss the compressive schemes and implementation of data acquisition to improve the collection efficiency and accelerate the imaging process.

Monte Carlo modeling of the scatter radiation doses in IR

NASA Astrophysics Data System (ADS)

Mah, Eugene; He, Wenjun; Huda, Walter; Yao, Hai; Selby, Bayne

2011-03-01

Purpose: To use Monte Carlo techniques to compute the scatter radiation dose distribution patterns around patients undergoing Interventional Radiological (IR) examinations. Method: MCNP was used to model the scatter radiation air kerma (AK) per unit kerma area product (KAP) distribution around a 24 cm diameter water cylinder irradiated with monoenergetic x-rays. Normalized scatter fractions (SF) were generated defined as the air kerma at a point of interest that has been normalized by the Kerma Area Product incident on the phantom (i.e., AK/KAP). Three regions surrounding the water cylinder were investigated consisting of the area below the water cylinder (i.e., backscatter), above the water cylinder (i.e., forward scatter) and to the sides of the water cylinder (i.e., side scatter). Results: Immediately above and below the water cylinder and in the side scatter region, values of normalized SF decreased with the inverse square of the distance. For z-planes further away, the decrease was exponential. Values of normalized SF around the phantom were generally less than 10-4. Changes in normalized SF with x-ray energy were less than 20% and generally decreased with increasing x-ray energy. At a given distance from region where the x-ray beam enters the phantom, the normalized SF was higher in the backscatter regions, and smaller in the forward scatter regions. The ratio of forward to back scatter normalized SF was lowest at 60 keV and highest at 120 keV. Conclusion: Computed SF values quantify the normalized fractional radiation intensities at the operator location relative to the radiation intensities incident on the patient, where the normalization refers to the beam area that is incident on the patient. SF values can be used to estimate the radiation dose received by personnel within the procedure room, and which depend on the imaging geometry, patient size and location within the room. Monte Carlo techniques have the potential for simulating normalized SF values for any arrangement of imaging geometry, patient size and personnel location and are therefore an important tool for minimizing operator doses in IR.

Ab initio calculation of the ion feature in x-ray Thomson scattering.

PubMed

Plagemann, Kai-Uwe; Rüter, Hannes R; Bornath, Thomas; Shihab, Mohammed; Desjarlais, Michael P; Fortmann, Carsten; Glenzer, Siegfried H; Redmer, Ronald

2015-07-01

The spectrum of x-ray Thomson scattering is proportional to the dynamic structure factor. An important contribution is the ion feature which describes elastic scattering of x rays off electrons. We apply an ab initio method for the calculation of the form factor of bound electrons, the slope of the screening cloud of free electrons, and the ion-ion structure factor in warm dense beryllium. With the presented method we can calculate the ion feature from first principles. These results will facilitate a better understanding of x-ray scattering in warm dense matter and an accurate measurement of ion temperatures which would allow determining nonequilibrium conditions, e.g., along shock propagation.

Quantitative characterization of fatty liver disease using x-ray scattering

NASA Astrophysics Data System (ADS)

Elsharkawy, Wafaa B.; Elshemey, Wael M.

2013-11-01

Nonalcoholic fatty liver disease (NAFLD) is a dynamic condition in which fat abnormally accumulates within the hepatocytes. It is believed to be a marker of risk of later chronic liver diseases, such as liver cirrhosis and carcinoma. The fat content in liver biopsies determines its validity for liver transplantation. Transplantation of livers with severe NAFLD is associated with a high risk of primary non-function. Moreover, NAFLD is recognized as a clinically important feature that influences patient morbidity and mortality after hepatic resection. Unfortunately, there is a lack in a precise, reliable and reproducible method for quantification of NAFLD. This work suggests a method for the quantification of NAFLD. The method is based on the fact that fatty liver tissue would have a characteristic x-ray scattering profile with a relatively intense fat peak at a momentum transfer value of 1.1 nm-1 compared to a soft tissue peak at 1.6 nm-1. The fat content in normal and fatty liver is plotted against three profile characterization parameters (ratio of peak intensities, ratio of area under peaks and ratio of area under fat peak to total profile area) for measured and Monte Carlo simulated x-ray scattering profiles. Results show a high linear dependence (R2>0.9) of the characterization parameters on the liver fat content with a reported high correlation coefficient (>0.9) between measured and simulated data. These results indicate that the current method probably offers reliable quantification of fatty liver disease.

Transmission of broad W/Rh and W/Al (target/filter) x-ray beams operated at 25-49 kVp through common shielding materials

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

Li Xinhua; Zhang Da; Liu, Bob

2012-07-15

Purpose: To provide transmission data for broad 25-39 kVp (kilovolt peak) W/Rh and 25-49 kVp W/Al (target/filter, W-tungsten, Rh-rhodium, and Al-aluminum) x-ray beams through common shielding materials, such as lead, concrete, gypsum wallboard, wood, steel, and plate glass. Methods: The unfiltered W-target x-ray spectra measured on a Selenia Dimensions system (Hologic Inc., Bedford, MA) set at 20-49 kVp were, respectively, filtered using 50-{mu}m Rh and 700-{mu}m Al, and were subsequently used for Monte Carlo calculations. The transmission of broad x-ray beams through shielding materials was simulated using Geant4 low energy electromagnetic physics package with photon- and electron-processes above 250 eV,more » including photoelectric effect, Compton scattering, and Rayleigh scattering. The calculated transmission data were fitted using Archer equation with a robust fitting algorithm. Results: The transmission of broad x-ray beams through the above-mentioned shielding materials was calculated down to about 10{sup -5} for 25-39 kVp W/Rh and 25-49 kVp W/Al. The fitted results of {alpha}, {beta}, and {gamma} in Archer equation were provided. The {alpha} values of kVp Greater-Than-Or-Slanted-Equal-To 40 were approximately consistent with those of NCRP Report No. 147. Conclusions: These data provide inputs for the shielding designs of x-ray imaging facilities with W-anode x-ray beams, such as from Selenia Dimensions.« less

Monte Carlo study of the effects of system geometry and antiscatter grids on cone-beam CT scatter distributions

PubMed Central

Sisniega, A.; Zbijewski, W.; Badal, A.; Kyprianou, I. S.; Stayman, J. W.; Vaquero, J. J.; Siewerdsen, J. H.

2013-01-01

Purpose: The proliferation of cone-beam CT (CBCT) has created interest in performance optimization, with x-ray scatter identified among the main limitations to image quality. CBCT often contends with elevated scatter, but the wide variety of imaging geometry in different CBCT configurations suggests that not all configurations are affected to the same extent. Graphics processing unit (GPU) accelerated Monte Carlo (MC) simulations are employed over a range of imaging geometries to elucidate the factors governing scatter characteristics, efficacy of antiscatter grids, guide system design, and augment development of scatter correction. Methods: A MC x-ray simulator implemented on GPU was accelerated by inclusion of variance reduction techniques (interaction splitting, forced scattering, and forced detection) and extended to include x-ray spectra and analytical models of antiscatter grids and flat-panel detectors. The simulator was applied to small animal (SA), musculoskeletal (MSK) extremity, otolaryngology (Head), breast, interventional C-arm, and on-board (kilovoltage) linear accelerator (Linac) imaging, with an axis-to-detector distance (ADD) of 5, 12, 22, 32, 60, and 50 cm, respectively. Each configuration was modeled with and without an antiscatter grid and with (i) an elliptical cylinder varying 70–280 mm in major axis; and (ii) digital murine and anthropomorphic models. The effects of scatter were evaluated in terms of the angular distribution of scatter incident upon the detector, scatter-to-primary ratio (SPR), artifact magnitude, contrast, contrast-to-noise ratio (CNR), and visual assessment. Results: Variance reduction yielded improvements in MC simulation efficiency ranging from ∼17-fold (for SA CBCT) to ∼35-fold (for Head and C-arm), with the most significant acceleration due to interaction splitting (∼6 to ∼10-fold increase in efficiency). The benefit of a more extended geometry was evident by virtue of a larger air gap—e.g., for a 16 cm diameter object, the SPR reduced from 1.5 for ADD = 12 cm (MSK geometry) to 1.1 for ADD = 22 cm (Head) and to 0.5 for ADD = 60 cm (C-arm). Grid efficiency was higher for configurations with shorter air gap due to a broader angular distribution of scattered photons—e.g., scatter rejection factor ∼0.8 for MSK geometry versus ∼0.65 for C-arm. Grids reduced cupping for all configurations but had limited improvement on scatter-induced streaks and resulted in a loss of CNR for the SA, Breast, and C-arm. Relative contribution of forward-directed scatter increased with a grid (e.g., Rayleigh scatter fraction increasing from ∼0.15 without a grid to ∼0.25 with a grid for the MSK configuration), resulting in scatter distributions with greater spatial variation (the form of which depended on grid orientation). Conclusions: A fast MC simulator combining GPU acceleration with variance reduction provided a systematic examination of a range of CBCT configurations in relation to scatter, highlighting the magnitude and spatial uniformity of individual scatter components, illustrating tradeoffs in CNR and artifacts and identifying the system geometries for which grids are more beneficial (e.g., MSK) from those in which an extended geometry is the better defense (e.g., C-arm head imaging). Compact geometries with an antiscatter grid challenge assumptions of slowly varying scatter distributions due to increased contribution of Rayleigh scatter. PMID:23635285

X-ray data booklet. Revision

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

Vaughan, D.

A compilation of data is presented. Included are properties of the elements, electron binding energies, characteristic x-ray energies, fluorescence yields for K and L shells, Auger energies, energy levels for hydrogen-, helium-, and neonlike ions, scattering factors and mass absorption coefficients, and transmission bands of selected filters. Also included are selected reprints on scattering processes, x-ray sources, optics, x-ray detectors, and synchrotron radiation facilities. (WRF)

Systematic and Performance Tests of the Hard X-ray Polarimeter X-Calibur

NASA Astrophysics Data System (ADS)

Endsley, Ryan; Beilicke, Matthias; Kislat, Fabian; Krawczynski, Henric; X-Calibur/InFOCuS

2015-01-01

X-ray polarimetry has great potential to reveal new astrophysical information about the emission processes of high energy sources such as black hole environments, X-ray binary systems, and active galactic nuclei. Here we present the results and conclusions of systematic and performance measurements of the hard X-ray polarimeter, X-Calibur. Designed to be flown on a balloon-borne X-ray telescope, X-Calibur will achieve unprecedented sensitivity and makes use of the fact that polarized X-rays preferentially Compton-scatter perpendicular to their E-field vector. Extensive laboratory measurements taken at Washington University and the Cornell High-Energy Synchrotron Source (CHESS) indicate that X-Calibur combines a detection efficiency on the order of unity with a high modulation factor of µ ≈ 0.5 averaged over the whole detector assembly, and with values up to µ ≈ 0.7 for select subsections of the polarimeter. Additionally, we are able to suppress background flux by more than two orders of magnitude by utilizing an active shield and scintillator coincidence. Comparing laboratory data with Monte Carlo simulations of both polarized and unpolarized hard X-ray beams illustrate that we have an exceptional understanding of the detector response.

Operational properties of fluctuation X-ray scattering data

DOE PAGES

Malmerberg, Erik; Kerfeld, Cheryl A.; Zwart, Petrus H.

2015-03-20

X-ray scattering images collected on timescales shorter than rotation diffusion times using a (partially) coherent beam result in a significant increase in information content in the scattered data. These measurements, named fluctuation X-ray scattering (FXS), are typically performed on an X-ray free-electron laser (XFEL) and can provide fundamental insights into the structure of biological molecules, engineered nanoparticles or energy-related mesoscopic materials beyond what can be obtained with standard X-ray scattering techniques. In order to understand, use and validate experimental FXS data, the availability of basic data characteristics and operational properties is essential, but has been absent up to this point.more » In this communication, an intuitive view of the nature of FXS data and their properties is provided, the effect of FXS data on the derived structural models is highlighted, and generalizations of the Guinier and Porod laws that can ultimately be used to plan experiments and assess the quality of experimental data are presented.« less

Energy Calibration of a Silicon-Strip Detector for Photon-Counting Spectral CT by Direct Usage of the X-ray Tube Spectrum

NASA Astrophysics Data System (ADS)

Liu, Xuejin; Chen, Han; Bornefalk, Hans; Danielsson, Mats; Karlsson, Staffan; Persson, Mats; Xu, Cheng; Huber, Ben

2015-02-01

The variation among energy thresholds in a multibin detector for photon-counting spectral CT can lead to ring artefacts in the reconstructed images. Calibration of the energy thresholds can be used to achieve homogeneous threshold settings or to develop compensation methods to reduce the artefacts. We have developed an energy-calibration method for the different comparator thresholds employed in a photon-counting silicon-strip detector. In our case, this corresponds to specifying the linear relation between the threshold positions in units of mV and the actual deposited photon energies in units of keV. This relation is determined by gain and offset values that differ for different detector channels due to variations in the manufacturing process. Typically, the calibration is accomplished by correlating the peak positions of obtained pulse-height spectra to known photon energies, e.g. with the aid of mono-energetic x rays from synchrotron radiation, radioactive isotopes or fluorescence materials. Instead of mono-energetic x rays, the calibration method presented in this paper makes use of a broad x-ray spectrum provided by commercial x-ray tubes. Gain and offset as the calibration parameters are obtained by a regression analysis that adjusts a simulated spectrum of deposited energies to a measured pulse-height spectrum. Besides the basic photon interactions such as Rayleigh scattering, Compton scattering and photo-electric absorption, the simulation takes into account the effect of pulse pileup, charge sharing and the electronic noise of the detector channels. We verify the method for different detector channels with the aid of a table-top setup, where we find the uncertainty of the keV-value of a calibrated threshold to be between 0.1 and 0.2 keV.

REDSoX: Monte-Carlo ray-tracing for a soft x-ray spectroscopy polarimeter

NASA Astrophysics Data System (ADS)

Günther, Hans M.; Egan, Mark; Heilmann, Ralf K.; Heine, Sarah N. T.; Hellickson, Tim; Frost, Jason; Marshall, Herman L.; Schulz, Norbert S.; Theriault-Shay, Adam

2017-08-01

X-ray polarimetry offers a new window into the high-energy universe, yet there has been no instrument so far that could measure the polarization of soft X-rays (about 17-80 Å) from astrophysical sources. The Rocket Experiment Demonstration of a Soft X-ray Polarimeter (REDSoX Polarimeter) is a proposed sounding rocket experiment that uses a focusing optic and splits the beam into three channels. Each channel has a set of criticalangle transmission (CAT) gratings that disperse the x-rays onto a laterally graded multilayer (LGML) mirror, which preferentially reflects photons with a specific polarization angle. The three channels are oriented at 120 deg to each other and thus measure the three Stokes parameters: I, Q, and U. The period of the LGML changes with position. The main design challenge is to arrange the gratings so that they disperse the spectrum in such a way that all rays are dispersed onto the position on the multi-layer mirror where they satisfy the local Bragg condition despite arriving on the mirror at different angles due to the converging beam from the focusing optics. We present a polarimeteric Monte-Carlo ray-trace of this design to assess non-ideal effects from e.g. mirror scattering or the finite size of the grating facets. With mirror properties both simulated and measured in the lab for LGML mirrors of 80-200 layers we show that the reflectivity and the width of the Bragg-peak are sufficient to make this design work when non-ideal effects are included in the simulation. Our simulations give us an effective area curve, the modulation factor and the figure of merit for the REDSoX polarimeter. As an example, we simulate an observation of Mk 421 and show that we could easily detect a 20% linear polarization.

Structure of star-burst dendrimers: a comparison between small angle x-ray scattering and computer simulation results.

PubMed

Rathgeber, Silke; Pakula, Tadeusz; Urban, Volker

2004-08-22

We investigated the generation dependent shape and internal structure of star-burst dendrimers under good solvent conditions using small angle x-ray scattering and molecular modeling. Measurements have been performed on poly(amidoamine) dendrimers with generations ranging from g=0 up to g=8 at low concentrations in methanol. We described the static form factor P(q) by a model taking into account the compact, globular shape as well as the loose, polymeric character of dendrimers. Monomer distributions within dendrimers are of special interest for potential applications and have been characterized by the pair correlation function gamma(r), as well as by the monomer and end-group density profile, rho(r) and rho(e)(r), respectively. Monomer density profiles and gamma(r) can be derived from P(q) by modeling and via a model independent approach using the inverse Fourier transformation algorithm first introduced by Glatter. Experimental results are compared with computer simulations performed for single dendrimers of various generations using the cooperative motion algorithm. The simulation gives direct access to gamma(r) and rho(r), allows an independent determination of P(q), and yields in addition to the scattering experiment information about the distribution of the end groups. Excellent qualitative agreement between experiment and simulation has been found. (c) 2004 American Institute of Physics

Distinguishability of N Composition Profiles In SiON Films On Si By Angle-Resolved X-ray Photoelectron Spectroscopy

NASA Astrophysics Data System (ADS)

Powell, C. J.; Werner, W. S. M.; Smekal, W.

2007-09-01

We report on the use of the NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA) to determine N 1s, O 1s, and Si 2p3/2 photoelectron intensities for a 25 Å SiON film on a Si substrate with different distributions of N in the film. These simulations were made to assess the distinguishability of angle-resolved x-ray photoelectron spectroscopy (ARXPS) signals for each N distribution. Our approach differs from conventional simulations of ARXPS data in that we do not neglect elastic scattering of the photoelectrons and the finite solid angle of the analyzer. Appreciable dispersion of the photoelectron intensities was found only for the N 1s intensities at an emission angle of 75° (with respect to the surface normal). Conventional analyses of ARXPS data that include such large emission angles are unlikely to be valid due to angle-dependent changes of the attenuation length. We demonstrate the magnitude of elastic-scattering and analyzer solid-angle effects on the calculated angular distributions.

The atmospheric structures of the companion stars of eclipsing binary x ray sources

NASA Technical Reports Server (NTRS)

Clark, George W.

1992-01-01

This investigation was aimed at determining structural features of the atmospheres of the massive early-type companion stars of eclipse x-ray pulsars by measurement of the attenuation of the x-ray spectrum during eclipse transitions and in deep eclipse. Several extended visits were made to ISAS in Japan by G. Clark and his graduate student, Jonathan Woo to coordinate the Ginga observations and preliminary data reduction, and to work with the Japanese host scientist, Fumiaki Nagase, in the interpretation of the data. At MIT extensive developments were made in software systems for data interpretation. In particular, a Monte Carlo code was developed for a 3-D simulation of the propagation of x-rays from the neutron star through the ionized atmosphere of the companion. With this code it was possible to determine the spectrum of Compton-scattered x-rays in deep eclipse and to subtract that component from the observed spectra, thereby isolating the software component that is attributable in large measure to x-rays that have been scattered by interstellar grains. This research has culminated in the submission of paper to the Astrophysical Journal on the determination of properties of the atmosphere of QV Nor, the BOI companion of 4U 1538-52, and the properties of interstellar dust grains along the line of sight from the source. The latter results were an unanticipated byproduct of the investigation. Data from Ginga observations of the Magellanic binaries SMC X-1 and LMC X-4 are currently under investigation as the PhD thesis project of Jonathan Woo who anticipated completion in the spring of 1993.

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

Ghammraoui, B; M Popescu, L; Badano, A

Purpose: To investigate the ability of Coherent Scatter Computed Tomography (CSCT) to distinguish non-invasively between type I calcifications, consisting of calcium oxalate dihydrate (CO) compounds which are more often associated with benign lesions, and type II calcifications containing hydroxyapatite (HA) which are predominantly associated with malignant tumors. Methods: The coherent scatter cross sections of HA and CO were measured using an energy dispersive x-ray diffractometer. The measured cross sections were introduced into MC-GPU Monte Carlo simulation code for studying the applicability of CSCT to discriminate between the two types of microcalcifications within the whole breast. Simulations were performed on amore » virtual phantom with inserted HA and CO spots of different sizes and placed in regions of interest having different background compositions. We considered a polychromatic x-ray source and an energy resolving photon counting detector. We applied an algorithm that estimates scatter components in projection space in order to obtain material-specific images of the breast. As material components adipose, glandular, HA and CO were used. The relative contrast of HA and CO components were used for type I and type II microcalcification discrimination. Results: The reconstructed CSCT images showed material-specific component-contrast values, with the highest CO or HA component contrast corresponding generally to the actual CO or HA feature, respectively. The discrimination performance varies with the x-ray intensity, calcification size, and background composition. The results were summarized using receiver operating characteristic (ROC) analysis with the area under the curve (AUC) taken as an overall indicator of discrimination performance and showing high AUC values up to unity. Conclusion: The simulation results obtained for a uniform breast imaging phantom indicate that CSCT has potential to be used as a non-invasive method for discrimination between type I and type II microcalcifications.« less

Structural characterization of the phospholipid stabilizer layer at the solid-liquid interface of dispersed triglyceride nanocrystals with small-angle x-ray and neutron scattering

NASA Astrophysics Data System (ADS)

Schmiele, Martin; Schindler, Torben; Unruh, Tobias; Busch, Sebastian; Morhenn, Humphrey; Westermann, Martin; Steiniger, Frank; Radulescu, Aurel; Lindner, Peter; Schweins, Ralf; Boesecke, Peter

2013-06-01

Dispersions of crystalline nanoparticles with at least one sufficiently large unit cell dimension can give rise to Bragg reflections in the small-angle scattering range. If the nanocrystals possess only a small number of unit cells along these particular crystallographic directions, the corresponding Bragg reflections will be broadened. In a previous study of phospholipid stabilized dispersions of β-tripalmitin platelets [Unruh, J. Appl. Crystallogr.JACGAR0021-889810.1107/S0021889807044378 40, 1008 (2007)], the x-ray powder pattern simulation analysis (XPPSA) was developed. The XPPSA method facilitates the interpretation of the rather complicated small-angle x-ray scattering (SAXS) curves of such dispersions of nanocrystals. The XPPSA method yields the distribution function of the platelet thicknesses and facilitates a structural characterization of the phospholipid stabilizer layer at the solid-liquid interface between the nanocrystals and the dispersion medium from the shape of the broadened 001 Bragg reflection. In this contribution an improved and extended version of the XPPSA method is presented. The SAXS and small-angle neutron scattering patterns of dilute phospholipid stabilized tripalmitin dispersions can be reproduced on the basis of a consistent simulation model for the particles and their phospholipid stabilizer layer on an absolute scale. The results indicate a surprisingly flat arrangement of the phospholipid molecules in the stabilizer layer with a total thickness of only 12 Å. The stabilizer layer can be modeled by an inner shell for the fatty acid chains and an outer shell including the head groups and additional water. The experiments support a dense packing of the phospholipid molecules on the nanocrystal surfaces rather than isolated phospholipid domains.

X-ray fluorescence tomographic system design and image reconstruction.

PubMed

Cong, Wenxiang; Shen, Haiou; Cao, Guohua; Liu, Hong; Wang, Ge

2013-01-01

In this paper, we presented a new design of x-ray fluorescence CT imaging system. For detecting fuorescence signals of gold nanoparticles in-vivo, multiple spectroscopic detectors are arranged and rotated orthogonal to an excited region of interest so that a localized scan can be acquired with a maximized efficiency. Excitation filtration was employed to minimize the effects of low-energy x-rays and background scattering for lowering radiation dose to the object. Numerical simulations showed that the radiation dose is less than 300 mGy/second for a complete 30 views tomographic scan; and the sensitivity of 3D fluorescence signal detection is up to 0.2% contrast concentrations of nanoparticles. The x-ray fluorescence computed tomography is an important molecular imaging tool. It can be used directly in samall animal research. It has great translational potential for future clinical applications.

X-Ray Absorption Measured in the Resonant Auger Scattering Mode

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

Hikosaka, Y.; Shigemasa, E.; Kaneyasu, T.

2008-08-15

We report both experimental and theoretical studies on x-ray absorption measured in the resonant Auger scattering mode of gas phase carbon monoxide near the O1s{yields}2{pi} region. Both experiment and theory display a crucial difference between the x-ray absorption profiles obtained in the conventional and resonant scattering modes. Lifetime vibrational interference is the main source of the difference. It is demonstrated that such interference, which arises from a coherent excitation to overlapping intermediate levels, ruins the idea for obtaining x-ray absorption spectra in a lifetime broadening free regime.

X-ray near-field speckle: implementation and critical analysis

PubMed Central

Lu, Xinhui; Mochrie, S. G. J.; Narayanan, S.; Sandy, A. R.; Sprung, M.

2011-01-01

The newly introduced coherence-based technique of X-ray near-field speckle (XNFS) has been implemented at 8-ID-I at the Advanced Photon Source. In the near-field regime of high-brilliance synchrotron X-rays scattered from a sample of interest, it turns out that, when the scattered radiation and the main beam both impinge upon an X-ray area detector, the measured intensity shows low-contrast speckles, resulting from interference between the incident and scattered beams. A micrometer-resolution XNFS detector with a high numerical aperture microscope objective has been built and its capability for studying static structures and dynamics at longer length scales than traditional far-field X-ray scattering techniques is demonstrated. Specifically, the dynamics of dilute silica and polystyrene colloidal samples are characterized. This study reveals certain limitations of the XNFS technique, especially in the characterization of static structures, which is discussed. PMID:21997906

X-ray scattering signatures of β-thalassemia

NASA Astrophysics Data System (ADS)

Desouky, Omar S.; Elshemey, Wael M.; Selim, Nabila S.

2009-08-01

X-ray scattering from lyophilized proteins or protein-rich samples is characterized by the presence of two characteristic broad peaks at scattering angles equivalent to momentum transfer values of 0.27 and 0.6 nm -1, respectively. These peaks arise from the interference of coherently scattered photons. Once the conformation of a protein is changed, these two peaks reflect such change with considerable sensitivity. The present work examines the possibility of characterizing the most common cause of hemolytic anaemia in Egypt and many Mediterranean countries; β-thalassemia, from its X-ray scattering profile. This disease emerges from a genetic defect causing reduced rate in the synthesis of one of the globin chains that make up hemoglobin. As a result, structurally abnormal hemoglobin molecules are formed. In order to detect such molecular disorder, hemoglobin samples of β-thalassemia patients are collected, lyophilized and measured using a conventional X-ray diffractometer. Results show significant differences in the X-ray scattering profiles of most of the diseased samples compared to control. The shape of the first scattering peak at 0.27 nm -1, in addition to the relative intensity of the first to the second scattering peaks, provides the most reliable signs of abnormality in diseased samples. The results are interpreted and confirmed with the aid of Fourier Transform Infrared (FTIR) spectroscopy of normal and thalassemia samples.

X-ray Photoelectron Spectroscopy (XPS), Rutherford Back Scattering (RBS) studies

NASA Technical Reports Server (NTRS)

Neely, W. C.; Bozak, M. J.; Williams, J. R.

1993-01-01

X-ray photoelectron spectroscopy (XPS), Rutherford Back Scattering (RBS) studies of each of sample received were completed. Since low angle X-ray could not be performed because of instrumentation problems, Auger spectrometry was employed instead. The results of these measurements for each of the samples is discussed in turn.

Energy dispersive X-ray fluorescence spectroscopy/Monte Carlo simulation approach for the non-destructive analysis of corrosion patina-bearing alloys in archaeological bronzes: The case of the bowl from the Fareleira 3 site (Vidigueira, South Portugal)

NASA Astrophysics Data System (ADS)

Bottaini, C.; Mirão, J.; Figuereido, M.; Candeias, A.; Brunetti, A.; Schiavon, N.

2015-01-01

Energy dispersive X-ray fluorescence (EDXRF) is a well-known technique for non-destructive and in situ analysis of archaeological artifacts both in terms of the qualitative and quantitative elemental composition because of its rapidity and non-destructiveness. In this study EDXRF and realistic Monte Carlo simulation using the X-ray Monte Carlo (XRMC) code package have been combined to characterize a Cu-based bowl from the Iron Age burial from Fareleira 3 (Southern Portugal). The artifact displays a multilayered structure made up of three distinct layers: a) alloy substrate; b) green oxidized corrosion patina; and c) brownish carbonate soil-derived crust. To assess the reliability of Monte Carlo simulation in reproducing the composition of the bulk metal of the objects without recurring to potentially damaging patina's and crust's removal, portable EDXRF analysis was performed on cleaned and patina/crust coated areas of the artifact. Patina has been characterized by micro X-ray Diffractometry (μXRD) and Back-Scattered Scanning Electron Microscopy + Energy Dispersive Spectroscopy (BSEM + EDS). Results indicate that the EDXRF/Monte Carlo protocol is well suited when a two-layered model is considered, whereas in areas where the patina + crust surface coating is too thick, X-rays from the alloy substrate are not able to exit the sample.

The MUSIC of galaxy clusters - II. X-ray global properties and scaling relations

NASA Astrophysics Data System (ADS)

Biffi, V.; Sembolini, F.; De Petris, M.; Valdarnini, R.; Yepes, G.; Gottlöber, S.

2014-03-01

We present the X-ray properties and scaling relations of a large sample of clusters extracted from the Marenostrum MUltidark SImulations of galaxy Clusters (MUSIC) data set. We focus on a sub-sample of 179 clusters at redshift z ˜ 0.11, with 3.2 × 1014 h-1 M⊙ < Mvir < 2 × 1015 h-1 M⊙, complete in mass. We employed the X-ray photon simulator PHOX to obtain synthetic Chandra observations and derive observable-like global properties of the intracluster medium (ICM), as X-ray temperature (TX) and luminosity (LX). TX is found to slightly underestimate the true mass-weighted temperature, although tracing fairly well the cluster total mass. We also study the effects of TX on scaling relations with cluster intrinsic properties: total (M500 and gas Mg,500 mass; integrated Compton parameter (YSZ) of the Sunyaev-Zel'dovich (SZ) thermal effect; YX = Mg,500 TX. We confirm that YX is a very good mass proxy, with a scatter on M500-YX and YSZ-YX lower than 5 per cent. The study of scaling relations among X-ray, intrinsic and SZ properties indicates that simulated MUSIC clusters reasonably resemble the self-similar prediction, especially for correlations involving TX. The observational approach also allows for a more direct comparison with real clusters, from which we find deviations mainly due to the physical description of the ICM, affecting TX and, particularly, LX.

Physics of reflective optics for the soft gamma-ray photon energy range

DOE PAGES

Fernandez-Perea, Monica; Descalle, Marie -Anne; Soufli, Regina; ...

2013-07-12

Traditional multilayer reflective optics that have been used in the past for imaging at x-ray photon energies as high as 200 keV are governed by classical wave phenomena. However, their behavior at higher energies is unknown, because of the increasing effect of incoherent scattering and the disagreement between experimental and theoretical optical properties of materials in the hard x-ray and gamma-ray regimes. Here, we demonstrate that multilayer reflective optics can operate efficiently and according to classical wave physics up to photon energies of at least 384 keV. We also use particle transport simulations to quantitatively determine that incoherent scattering takesmore » place in the mirrors but it does not affect the performance at the Bragg angles of operation. Furthermore, our results open up new possibilities of reflective optical designs in a spectral range where only diffractive optics (crystals and lenses) and crystal monochromators have been available until now.« less

Simulation-based artifact correction (SBAC) for metrological computed tomography

NASA Astrophysics Data System (ADS)

Maier, Joscha; Leinweber, Carsten; Sawall, Stefan; Stoschus, Henning; Ballach, Frederic; Müller, Tobias; Hammer, Michael; Christoph, Ralf; Kachelrieß, Marc

2017-06-01

Computed tomography (CT) is a valuable tool for the metrolocical assessment of industrial components. However, the application of CT to the investigation of highly attenuating objects or multi-material components is often restricted by the presence of CT artifacts caused by beam hardening, x-ray scatter, off-focal radiation, partial volume effects or the cone-beam reconstruction itself. In order to overcome this limitation, this paper proposes an approach to calculate a correction term that compensates for the contribution of artifacts and thus enables an appropriate assessment of these components using CT. Therefore, we make use of computer simulations of the CT measurement process. Based on an appropriate model of the object, e.g. an initial reconstruction or a CAD model, two simulations are carried out. One simulation considers all physical effects that cause artifacts using dedicated analytic methods as well as Monte Carlo-based models. The other one represents an ideal CT measurement i.e. a measurement in parallel beam geometry with a monochromatic, point-like x-ray source and no x-ray scattering. Thus, the difference between these simulations is an estimate for the present artifacts and can be used to correct the acquired projection data or the corresponding CT reconstruction, respectively. The performance of the proposed approach is evaluated using simulated as well as measured data of single and multi-material components. Our approach yields CT reconstructions that are nearly free of artifacts and thereby clearly outperforms commonly used artifact reduction algorithms in terms of image quality. A comparison against tactile reference measurements demonstrates the ability of the proposed approach to increase the accuracy of the metrological assessment significantly.

The study of X-ray scattering to determine surface topography of smooth surfaces. [X-ray telescope mirrors

NASA Technical Reports Server (NTRS)

Williams, A. C.

1982-01-01

The scattering of X-rays from state-of-the-art polished mirrors is discussed with reference to the requirements of the Advanced X-ray Astrophysics Facility telescope. An experimental set-up is described which allows information to be obtained with subarcsecond resolution. A sample of the data obtained is presented along with a possible theoretical model for its interpretation.

Studies of electrode structures and dynamics using coherent X-ray scattering and imaging

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

You, H.; Liu, Y.; Ulvestad, A.

2017-08-01

Electrochemical systems studied in situ with advanced surface X-ray scattering techniques are reviewed. The electrochemical systems covered include interfaces of single-crystals and nanocrystals with respect to surface modification, aqueous dissolution, surface reconstruction, and electrochemical double layers. An emphasis will be given on recent results by coherent X-ray techniques such as X-ray photon correlation spectroscopy, Bragg coherent diffraction imaging, and surface ptychography.

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.

A Highly Sensitive X-ray Imaging Modality for Hepatocellular Carcinoma Detection in Vitro

PubMed Central

Rand, Danielle; Walsh, Edward G.; Derdak, Zoltan; Wands, Jack R.; Rose-Petruck, Christoph

2015-01-01

Innovations that improve sensitivity and reduce cost are of paramount importance in diagnostic imaging. The novel x-ray imaging modality called Spatial Frequency Heterodyne Imaging (SFHI) is based on a linear arrangement of x-ray source, tissue, and x-ray detector, much like that of a conventional x-ray imaging apparatus. However, SFHI rests on a complete paradigm reversal compared to conventional x-ray absorption-based radiology: while scattered x-rays are carefully rejected in absorption-based x-ray radiology to enhance the image contrast, SFHI forms images exclusively from x-rays scattered by the tissue. In this study we use numerical processing to produce x-ray scatter images of Hepatocellular Carcinoma (HCC) labeled with a nanoparticle contrast agent. We subsequently compare the sensitivity of SFHI in this application to that of both conventional x-ray imaging and Magnetic Resonance Imaging (MRI). Although SFHI is still in the early stages of its development, our results show that the sensitivity of SFHI is an order of magnitude greater than that of absorption-based x-ray imaging and approximately equal to that of MRI. As x-ray imaging modalities typically have lower installation and service costs compared to MRI, SFHI could become a cost effective alternative to MRI, particularly in areas of the world with inadequate availability of MRI facilities. PMID:25559398

A highly sensitive x-ray imaging modality for hepatocellular carcinoma detection in vitro

DOE PAGES

Rand, Danielle; Walsh, Edward G.; Derdak, Zoltan; ...

2015-01-05

Innovations that improve sensitivity and reduce cost are of paramount importance in diagnostic imaging. The novel x-ray imaging modality called Spatial Frequency Heterodyne Imaging (SFHI) is based on a linear arrangement of x-ray source, tissue, and x-ray detector, much like that of a conventional x-ray imaging apparatus. However, SFHI rests on a complete paradigm reversal compared to conventional x-ray absorption-based radiology: while scattered x-rays are carefully rejected in absorption-based x-ray radiology to enhance the image contrast, SFHI forms images exclusively from x-rays scattered by the tissue. Here in this study we use numerical processing to produce x-ray scatter images ofmore » Hepatocellular Carcinoma (HCC) labeled with a nanoparticle contrast agent. We subsequently compare the sensitivity of SFHI in this application to that of both conventional x-ray imaging and Magnetic Resonance Imaging (MRI). Although SFHI is still in the early stages of its development, our results show that the sensitivity of SFHI is an order of magnitude greater than that of absorption-based x-ray imaging and approximately equal to that of MRI. Lastly, as x-ray imaging modalities typically have lower installation and service costs compared to MRI, SFHI could become a cost effective alternative to MRI, particularly in areas of the world with inadequate availability of MRI facilities.« less

Small-angle x-ray scattering in amorphous silicon: A computational study

NASA Astrophysics Data System (ADS)

Paudel, Durga; Atta-Fynn, Raymond; Drabold, David A.; Elliott, Stephen R.; Biswas, Parthapratim

2018-05-01

We present a computational study of small-angle x-ray scattering (SAXS) in amorphous silicon (a -Si) with particular emphasis on the morphology and microstructure of voids. The relationship between the scattering intensity in SAXS and the three-dimensional structure of nanoscale inhomogeneities or voids is addressed by generating large high-quality a -Si networks with 0.1%-0.3% volume concentration of voids, as observed in experiments using SAXS and positron annihilation spectroscopy. A systematic study of the variation of the scattering intensity in the small-angle scattering region with the size, shape, number density, and the spatial distribution of the voids in the networks is presented. Our results suggest that the scattering intensity in the small-angle region is particularly sensitive to the size and the total volume fraction of the voids, but the effect of the geometry or shape of the voids is less pronounced in the intensity profiles. A comparison of the average size of the voids obtained from the simulated values of the intensity, using the Guinier approximation and Kratky plots, with that of the same from the spatial distribution of the atoms in the vicinity of void surfaces is presented.

Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids

NASA Astrophysics Data System (ADS)

Nguyen, Hung T.; Pabit, Suzette A.; Meisburger, Steve P.; Pollack, Lois; Case, David A.

2014-12-01

A new method is introduced to compute X-ray solution scattering profiles from atomic models of macromolecules. The three-dimensional version of the Reference Interaction Site Model (RISM) from liquid-state statistical mechanics is employed to compute the solvent distribution around the solute, including both water and ions. X-ray scattering profiles are computed from this distribution together with the solute geometry. We describe an efficient procedure for performing this calculation employing a Lebedev grid for the angular averaging. The intensity profiles (which involve no adjustable parameters) match experiment and molecular dynamics simulations up to wide angle for two proteins (lysozyme and myoglobin) in water, as well as the small-angle profiles for a dozen biomolecules taken from the BioIsis.net database. The RISM model is especially well-suited for studies of nucleic acids in salt solution. Use of fiber-diffraction models for the structure of duplex DNA in solution yields close agreement with the observed scattering profiles in both the small and wide angle scattering (SAXS and WAXS) regimes. In addition, computed profiles of anomalous SAXS signals (for Rb+ and Sr2+) emphasize the ionic contribution to scattering and are in reasonable agreement with experiment. In cases where an absolute calibration of the experimental data at q = 0 is available, one can extract a count of the excess number of waters and ions; computed values depend on the closure that is assumed in the solution of the Ornstein-Zernike equations, with results from the Kovalenko-Hirata closure being closest to experiment for the cases studied here.

Design and Tests of the Hard X-Ray Polarimeter X-Calibur

NASA Technical Reports Server (NTRS)

Beilicke, M.; Binns, W. R.; Buckley, J.; Cowsik, R.; Dowkontt, P.; Garson, A.; Guo, Q.; Israel, M. H.; Lee, K.; Krawczynski, H.;

Design and Tests of the Hard X-Ray Polarimeter X-Calibur

NASA Technical Reports Server (NTRS)

Beilicke, M.; Baring, M. G.; Barthelmy, S.; Binns, W. R.; Buckley, J.; Cowsik, R.; Dowkontt, P.; Garson, A.; Guo, Q.; Haba, Y.;

On the possibility of using X-ray Compton scattering to study magnetoelectrical properties of crystals

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

Collins, S. P., E-mail: steve.collins@diamond.ac.uk; Laundy, D.; Connolley, T.

2016-02-16

The possibility of using X-ray Compton scattering to reveal antisymmetric components of the electron momentum density, as a fingerprint of magnetoelectric sample properties, is investigated experimentally and theoretically by studying the polar ferromagnet GaFeO{sub 3}. This paper discusses the possibility of using Compton scattering – an inelastic X-ray scattering process that yields a projection of the electron momentum density – to probe magnetoelectrical properties. It is shown that an antisymmetric component of the momentum density is a unique fingerprint of such time- and parity-odd physics. It is argued that polar ferromagnets are ideal candidates to demonstrate this phenomenon and themore » first experimental results are shown, on a single-domain crystal of GaFeO{sub 3}. The measured antisymmetric Compton profile is very small (≃ 10{sup −5} of the symmetric part) and of the same order of magnitude as the statistical errors. Relativistic first-principles simulations of the antisymmetric Compton profile are presented and it is shown that, while the effect is indeed predicted by theory, and scales with the size of the valence spin–orbit interaction, its magnitude is significantly overestimated. The paper outlines some important constraints on the properties of the antisymmetric Compton profile arising from the underlying crystallographic symmetry of the sample.« less

Report on the 18th International Conference on X-ray and Inner-Shell Processes (X99).

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

Gemmell, D. S.; Physics

2000-01-01

The 18th conference of the series served as a forum for discussing fundamental issues in the field of x-ray and inner-shell processes and their application in various disciplines of science and technology. Special emphasis was given to the opportunities offered by modern synchrotron x-ray sources. The program included plenary talks, progress reports and poster presentations relating to new developments in the field of x-ray and inner-shell processes. The range of topics included: X-ray interactions with atoms, molecules, clusters, surfaces and solids; Decay processes for inner-shell vacancies; X-ray absorption and emission spectroscopy - Photoionization processes; Phenomena associated with highly charged ionsmore » and collisions with energetic particles; Electron-spin and -momentum spectroscopy; X-ray scattering and spectroscopy in the study of magnetic systems; Applications in materials science, biology, geosciences, and other disciplines; Elastic and inelastic x-ray scattering processes in atoms and molecules; Threshold phenomena (post-collision interaction, resonant Raman processes, etc.); Nuclear absorption and scattering of x-rays; 'Fourth-generation' x-ray sources; Processes exploiting the polarization and coherence properties of x-ray beams; Developments in experimental techniques (x-ray optics, temporal techniques, detectors); Microscopy, spectromicroscopy, and various imaging techniques; Non-linear processes and x-ray lasers; Ionization and excitation induced by charged particles and by x-rays; and Exotic atoms (including 'hollow' atoms and atoms that contain 'exotic' particles).« less

Quantifying covalent interactions with resonant inelastic soft X-ray scattering: Case study of Ni 2+ aqua complex

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

Kunnus, K.; Josefsson, I.; Schreck, S.

We analyze the effects of covalent interactions in Ni 2p3d resonant inelastic X-ray scattering (RIXS) spectra from aqueous Ni 2+ ions and find that the relative RIXS intensities of ligand-to-metal charge-transfer final states with respect to the ligand-field final states reflect the covalent mixing between Ni 3d and water orbitals. Specifically, the experimental intensity ratio at the Ni L 3-edge allows to determine that the Ni 3d orbitals have on average 5.5% of water character. Here, we propose that 2p3d RIXS at the Ni L 3-edge can be utilized to quantify covalency in Ni complexes without the use of externalmore » references or simulations.« less

Quantifying covalent interactions with resonant inelastic soft X-ray scattering: Case study of Ni 2+ aqua complex

DOE PAGES

Kunnus, K.; Josefsson, I.; Schreck, S.; ...

2016-12-23

We analyze the effects of covalent interactions in Ni 2p3d resonant inelastic X-ray scattering (RIXS) spectra from aqueous Ni 2+ ions and find that the relative RIXS intensities of ligand-to-metal charge-transfer final states with respect to the ligand-field final states reflect the covalent mixing between Ni 3d and water orbitals. Specifically, the experimental intensity ratio at the Ni L 3-edge allows to determine that the Ni 3d orbitals have on average 5.5% of water character. Here, we propose that 2p3d RIXS at the Ni L 3-edge can be utilized to quantify covalency in Ni complexes without the use of externalmore » references or simulations.« less

Scatter of X-rays on polished surfaces

NASA Technical Reports Server (NTRS)

Hasinger, G.

1981-01-01

In investigating the dispersion properties of telescope mirrors used in X-ray astronomy, the slight scattering characteristics of X-ray radiation by statistically rough surfaces were examined. The mathematics and geometry of scattering theory are described. The measurement test assembly is described and results of measurements on samples of plane mirrors are given. Measurement results are evaluated. The direct beam, the convolution of the direct beam and the scattering halo, curve fitting by the method of least squares, various autocorrelation functions, results of the fitting procedure for small scattering, and deviations in the kernel of the scattering distribution are presented. A procedure for quality testing of mirror systems through diagnosis of rough surfaces is described.

Use of a solar panel as a directionally sensitive large-area radiation monitor for direct and scattered x-rays and gamma-rays.

PubMed

Abdul-Majid, S

1987-01-01

The characteristics of a 25.4 X 91 cm solar cell panel used as an x-ray and gamma-ray radiation monitor are presented. Applications for monitoring the primary x-ray beam are described at different values of operating currents and voltages as well as for directional dependence of scattered radiation. Other applications in gamma-ray radiography are also given. The detector showed linear response to both x-ray and gamma-ray exposures. The equipment is rigid, easy to use, relatively inexpensive and requires no power supply or any complex electronic equipment.

Millisecond Pulsar Timing Precision with NICER

NASA Astrophysics Data System (ADS)

Deneva, Julia; Ray, Paul S.; Ransom, Scott; Wood, Kent S.; Kerr, Matthew T.; Lommen, Andrea; Arzoumanian, Zaven; Black, Kevin; Gendreau, Keith C.; Lewandowska, Natalia; Markwardt, Craig B.; Price, Samuel; Winternitz, Luke

2018-01-01

The Neutron Star Interior Composition Explorer (NICER) is an array of 56 X-ray detectors mounted on the outside of the International Space Station. It allows high-precision timing of millisecond pulsars (MSPs) without the pulse broadening effects due to dispersion and scattering by the interstellar medium that plague radio timing. We present initial timing results from four months of NICER data on the MSPs B1937+21, B1821-24, and J0218+4232, and compare them to simulations and theoretical models for X-ray times-of-arrival, and radio observations.

Ionic scattering factors of atoms that compose biological molecules

PubMed Central

Matsuoka, Rei; Yamashita, Yoshiki; Yamane, Tsutomu; Kidera, Akinori; Maki-Yonekura, Saori

2018-01-01

Ionic scattering factors of atoms that compose biological molecules have been computed by the multi-configuration Dirac–Fock method. These ions are chemically unstable and their scattering factors had not been reported except for O−. Yet these factors are required for the estimation of partial charges in protein molecules and nucleic acids. The electron scattering factors of these ions are particularly important as the electron scattering curves vary considerably between neutral and charged atoms in the spatial-resolution range explored in structural biology. The calculated X-ray and electron scattering factors have then been parameterized for the major scattering curve models used in X-ray and electron protein crystallography and single-particle cryo-EM. The X-ray and electron scattering factors and the fitting parameters are presented for future reference. PMID:29755750

A United Effort for Crystal Growth, Neutron Scattering, and X-ray Scattering Studies of Novel Correlated Electron Materials

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

Lee, Young S.

2015-02-12

The research accomplishments during the award involved experimental studies of correlated electron systems and quantum magnetism. The techniques of crystal growth, neutron scattering, x-ray scattering, and thermodynamic & transport measurements were employed, and graduate students and postdoctoral research associates were trained in these techniques.

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

PubMed

Czjzek, Mirjam; Ficko-Blean, Elizabeth

2017-01-01

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

Non-resonant inelastic x-ray scattering spectra of lithiated titanium oxides for battery applications

NASA Astrophysics Data System (ADS)

Nagle, Kenneth; Balasubramanian, Mali; Johnson, Christopher; Seidler, Gerald; Belharouak, Ilias

2008-03-01

Although lithium-ion batteries now see widespread use, there remain considerable questions concerning the basic solid state chemistry of both electrodes. Improved understanding of the local electronic structure, particularly the mechanism of charge transfer upon insertion and removal of lithium, could lead to innovation in battery design and improved performance. We present non-resonant inelastic x-ray scattering (NRIXS) spectra from 2p initial states in titanium; these spectra are among the first recorded for such states in a transition metal. These spectra were obtained using the lower energy resolution inelastic x-ray scattering (LERIX) spectrometer, which is capable of making simultaneous measurements at nineteen values of momentum transfer. We demonstrate the ability to obtain soft x-ray absorption-like information using a bulk-sensitive, hard x-ray technique. In addition, at high momentum transfer NRIXS provides information about non-dipole transitions that are inaccessible by soft x-ray spectroscopic methods.

Combining X-ray and neutron crystallography with spectroscopy.

PubMed

Kwon, Hanna; Smith, Oliver; Raven, Emma Lloyd; Moody, Peter C E

2017-02-01

X-ray protein crystallography has, through the determination of the three-dimensional structures of enzymes and their complexes, been essential to the understanding of biological chemistry. However, as X-rays are scattered by electrons, the technique has difficulty locating the presence and position of H atoms (and cannot locate H + ions), knowledge of which is often crucially important for the understanding of enzyme mechanism. Furthermore, X-ray irradiation, through photoelectronic effects, will perturb the redox state in the crystal. By using single-crystal spectrophotometry, reactions taking place in the crystal can be monitored, either to trap intermediates or follow photoreduction during X-ray data collection. By using neutron crystallography, the positions of H atoms can be located, as it is the nuclei rather than the electrons that scatter neutrons, and the scattering length is not determined by the atomic number. Combining the two techniques allows much greater insight into both reaction mechanism and X-ray-induced photoreduction.

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

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

The cosmological analysis of X-ray cluster surveys. IV. Testing ASpiX with template-based cosmological simulations

NASA Astrophysics Data System (ADS)

Valotti, A.; Pierre, M.; Farahi, A.; Evrard, A.; Faccioli, L.; Sauvageot, J.-L.; Clerc, N.; Pacaud, F.

2018-06-01

Context. This paper is the fourth of a series evaluating the ASpiX cosmological method, based on X-ray diagrams, which are constructed from simple cluster observable quantities, namely: count rate (CR), hardness ratio (HR), core radius (rc), and redshift. Aims: Following extensive tests on analytical toy catalogues (Paper III), we present the results of a more realistic study over a 711 deg2 template-based maps derived from a cosmological simulation. Methods: Dark matter haloes from the Aardvark simulation have been ascribed luminosities, temperatures, and core radii, using local scaling relations and assuming self-similar evolution. The predicted X-ray sky-maps were converted into XMM event lists, using a detailed instrumental simulator. The XXL pipeline runs on the resulting sky images, produces an observed cluster catalogue over which the tests have been performed. This allowed us to investigate the relative power of various combinations of the CR, HR, rc, and redshift information. Two fitting methods were used: a traditional Markov chain Monte Carlo (MCMC) approach and a simple minimisation procedure (Amoeba) whose mean uncertainties are a posteriori evaluated by means of synthetic catalogues. The results were analysed and compared to the predictions from the Fisher analysis (FA). Results: For this particular catalogue realisation, assuming that the scaling relations are perfectly known, the CR-HR combination gives σ8 and Ωm at the 10% level, while CR-HR-rc-z improves this to ≤3%. Adding a second HR improves the results from the CR-HR1-rc combination, but to a lesser extent than when adding the redshift information. When all coefficients of the mass-temperature relation (M-T, including scatter) are also fitted, the cosmological parameters are constrained to within 5-10% and larger for the M-T coefficients (up to a factor of two for the scatter). The errors returned by the MCMC, those by Amoeba and the FA predictions are in most cases in excellent agreement and always within a factor of two. We also study the impact of the scatter of the mass-size relation (M-Rc) on the number of detected clusters: for the cluster typical sizes usually assumed, the larger the scatter, the lower the number of detected objects. Conclusions: The present study confirms and extends the trends outlined in our previous analyses, namely the power of X-ray observable diagrams to successfully and easily fit at the same time, the cosmological parameters, cluster physics, and the survey selection, by involving all detected clusters. The accuracy levels quoted should not be considered as definitive. A number of simplifying hypotheses were made for the testing purpose, but this should affect any method in the same way. The next publication will consider in greater detail the impact of cluster shapes (selection and measurements) and of cluster physics on the final error budget by means of hydrodynamical simulations.

Role of electron-electron interference in ultrafast time-resolved imaging of electronic wavepackets

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

Dixit, Gopal; Santra, Robin; Department of Physics, University of Hamburg, D-20355 Hamburg

2013-04-07

Ultrafast time-resolved x-ray scattering is an emerging approach to image the dynamical evolution of the electronic charge distribution during complex chemical and biological processes in real-space and real-time. Recently, the differences between semiclassical and quantum-electrodynamical (QED) theory of light-matter interaction for scattering of ultrashort x-ray pulses from the electronic wavepacket were formally demonstrated and visually illustrated by scattering patterns calculated for an electronic wavepacket in atomic hydrogen [G. Dixit, O. Vendrell, and R. Santra, Proc. Natl. Acad. Sci. U.S.A. 109, 11636 (2012)]. In this work, we present a detailed analysis of time-resolved x-ray scattering from a sample containing a mixturemore » of non-stationary and stationary electrons within both the theories. In a many-electron system, the role of scattering interference between a non-stationary and several stationary electrons to the total scattering signal is investigated. In general, QED and semiclassical theory provide different results for the contribution from the scattering interference, which depends on the energy resolution of the detector and the x-ray pulse duration. The present findings are demonstrated by means of a numerical example of x-ray time-resolved imaging for an electronic wavepacket in helium. It is shown that the time-dependent scattering interference vanishes within semiclassical theory and the corresponding patterns are dominated by the scattering contribution from the time-independent interference, whereas the time-dependent scattering interference contribution do not vanish in the QED theory and the patterns are dominated by the scattering contribution from the non-stationary electron scattering.« less

Role of electron-electron interference in ultrafast time-resolved imaging of electronic wavepackets

NASA Astrophysics Data System (ADS)

Dixit, Gopal; Santra, Robin

2013-04-01

Ultrafast time-resolved x-ray scattering is an emerging approach to image the dynamical evolution of the electronic charge distribution during complex chemical and biological processes in real-space and real-time. Recently, the differences between semiclassical and quantum-electrodynamical (QED) theory of light-matter interaction for scattering of ultrashort x-ray pulses from the electronic wavepacket were formally demonstrated and visually illustrated by scattering patterns calculated for an electronic wavepacket in atomic hydrogen [G. Dixit, O. Vendrell, and R. Santra, Proc. Natl. Acad. Sci. U.S.A. 109, 11636 (2012)], 10.1073/pnas.1202226109. In this work, we present a detailed analysis of time-resolved x-ray scattering from a sample containing a mixture of non-stationary and stationary electrons within both the theories. In a many-electron system, the role of scattering interference between a non-stationary and several stationary electrons to the total scattering signal is investigated. In general, QED and semiclassical theory provide different results for the contribution from the scattering interference, which depends on the energy resolution of the detector and the x-ray pulse duration. The present findings are demonstrated by means of a numerical example of x-ray time-resolved imaging for an electronic wavepacket in helium. It is shown that the time-dependent scattering interference vanishes within semiclassical theory and the corresponding patterns are dominated by the scattering contribution from the time-independent interference, whereas the time-dependent scattering interference contribution do not vanish in the QED theory and the patterns are dominated by the scattering contribution from the non-stationary electron scattering.

Role of electron-electron interference in ultrafast time-resolved imaging of electronic wavepackets.

PubMed

Dixit, Gopal; Santra, Robin

2013-04-07

Ultrafast time-resolved x-ray scattering is an emerging approach to image the dynamical evolution of the electronic charge distribution during complex chemical and biological processes in real-space and real-time. Recently, the differences between semiclassical and quantum-electrodynamical (QED) theory of light-matter interaction for scattering of ultrashort x-ray pulses from the electronic wavepacket were formally demonstrated and visually illustrated by scattering patterns calculated for an electronic wavepacket in atomic hydrogen [G. Dixit, O. Vendrell, and R. Santra, Proc. Natl. Acad. Sci. U.S.A. 109, 11636 (2012)]. In this work, we present a detailed analysis of time-resolved x-ray scattering from a sample containing a mixture of non-stationary and stationary electrons within both the theories. In a many-electron system, the role of scattering interference between a non-stationary and several stationary electrons to the total scattering signal is investigated. In general, QED and semiclassical theory provide different results for the contribution from the scattering interference, which depends on the energy resolution of the detector and the x-ray pulse duration. The present findings are demonstrated by means of a numerical example of x-ray time-resolved imaging for an electronic wavepacket in helium. It is shown that the time-dependent scattering interference vanishes within semiclassical theory and the corresponding patterns are dominated by the scattering contribution from the time-independent interference, whereas the time-dependent scattering interference contribution do not vanish in the QED theory and the patterns are dominated by the scattering contribution from the non-stationary electron scattering.

Resonant Soft X-ray Scattering of Cellulose Microstructure in Plant Primary Cell Walls

NASA Astrophysics Data System (ADS)

Ye, Dan; Kiemle, Sarah N.; Wang, Cheng; Cosgrove, Daniel J.; Gomez, Esther W.; Gomez, Enrique D.

Cellulosic biomass is the most abundant raw material available for the production of renewable and sustainable biofuels. Breaking down cellulose is the rate-limiting step in economical biofuel production; therefore, a detailed understanding of the microscopic structure of plant cell walls is required to develop efficient biofuel conversion methods. Primary cell walls are key determinants of plant growth and mechanics. Their structure is complex and heterogeneous, making it difficult to elucidate how various components such as pectin, hemicellulose, and cellulose contribute to the overall structure. The electron density of these wall components is similar; such that conventional hard X-ray scattering does not generate enough contrast to resolve the different elements of the polysaccharide network. The chemical specificity of resonant soft X-ray scattering allows contrast to be generated based on differences in chemistry of the different polysaccharides. By varying incident X-ray energies, we have achieved increased scattering contrast between cellulose and other polysaccharides from primary cell walls of onions. By performing scattering at certain energies, features of the network structure of the cell wall are resolved. From the soft X-ray scattering results, we obtained the packing distance of cellulose microfibrils embedded in the polysaccharide network.

Electron-ion collision-frequency for x-ray Thomson scattering in dense plasmas

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

Faussurier, Gérald, E-mail: gerald.faussurier@cea.fr; Blancard, Christophe

2016-01-15

Two methods are presented to calculate the electron-ion collision-frequency in dense plasmas using an average-atom model. The first one is based on the Kubo-Greenwood approach. The second one uses the Born and Lenard-Balescu approximations. The two methods are used to calculate x-ray Thomson scattering spectra. Illustrations are shown for dense beryllium and aluminum plasmas. Comparisons with experiment are presented in the case of an x-ray Thomson scattering spectrum.

Background radiation in inelastic X-ray scattering and X-ray emission spectroscopy. A study for Johann-type spectrometers

NASA Astrophysics Data System (ADS)

Paredes Mellone, O. A.; Bianco, L. M.; Ceppi, S. A.; Goncalves Honnicke, M.; Stutz, G. E.

2018-06-01

A study of the background radiation in inelastic X-ray scattering (IXS) and X-ray emission spectroscopy (XES) based on an analytical model is presented. The calculation model considers spurious radiation originated from elastic and inelastic scattering processes along the beam paths of a Johann-type spectrometer. The dependence of the background radiation intensity on the medium of the beam paths (air and helium), analysed energy and radius of the Rowland circle was studied. The present study shows that both for IXS and XES experiments the background radiation is dominated by spurious radiation owing to scattering processes along the sample-analyser beam path. For IXS experiments the spectral distribution of the main component of the background radiation shows a weak linear dependence on the energy for the most cases. In the case of XES, a strong non-linear behaviour of the background radiation intensity was predicted for energy analysis very close to the backdiffraction condition, with a rapid increase in intensity as the analyser Bragg angle approaches π / 2. The contribution of the analyser-detector beam path is significantly weaker and resembles the spectral distribution of the measured spectra. Present results show that for usual experimental conditions no appreciable structures are introduced by the background radiation into the measured spectra, both in IXS and XES experiments. The usefulness of properly calculating the background profile is demonstrated in a background subtraction procedure for a real experimental situation. The calculation model was able to simulate with high accuracy the energy dependence of the background radiation intensity measured in a particular XES experiment with air beam paths.

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

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

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

2014-07-01

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

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

NASA Astrophysics Data System (ADS)

Zhao, Yi-Nan; Shao, Lang

2014-07-01

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

ON THE LATE-TIME SPECTRAL SOFTENING FOUND IN X-RAY AFTERGLOWS OF GAMMA-RAY BURSTS

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

Wang, Yuan-Zhu; Liang, En-Wei; Lu, Zu-Jia

2016-02-20

Strong spectral softening has been revealed in the late X-ray afterglows of some gamma-ray bursts (GRBs). The scenario of X-ray scattering around the circumburst dusty medium has been supported by previous works due to its overall successful prediction of both the temporal and spectral evolution of some X-ray afterglows. To further investigate the observed feature of spectral softening we now systematically search the X-ray afterglows detected by the X-ray telescope aboard Swift and collect 12 GRBs with significant late-time spectral softening. We find that dust scattering could be the dominant radiative mechanism for these X-ray afterglows regarding their temporal andmore » spectral features. For some well-observed bursts with high-quality data, the time-resolved spectra could be well-produced within the scattering scenario by taking into account the X-ray absorption from the circumburst medium. We also find that during spectral softening the power-law index in the high-energy end of the spectra does not vary much. The spectral softening is mainly manifested by the spectral peak energy continually moving to the soft end.« less

Coherent x-ray diffraction

NASA Astrophysics Data System (ADS)

Pitney, John Allen

Conventional x-ray diffraction has historically been done under conditions such that the measured signal consists of an incoherent addition of scattering which is coherent only on a length scale determined by the properties of the beam. The result of the incoherent summation is a statistical averaging over the whole illuminated volume of the sample, which yields certain kinds of information with a high degree of precision and has been key to the success of x-ray diffraction in a variety of applications. Coherent x-ray scattering techniques, such as coherent x-ray diffraction (CXD) and x-ray intensity fluctuation spectroscopy (XIFS), attempt to reduce or eliminate any incoherent averaging so that specific, local structures couple to the measurement without being averaged out. In the case of XIFS, the result is analogous to dynamical light scattering, but with sensitivity to length scales less than 200 nm and time scales from 10-3 s to 103 s. When combined with phase retrieval, CXD represents an imaging technique with the penetration, in situ capabilities, and contrast mechanisms associated with x-rays and with a spatial resolution ultimately limited by the x-ray wavelength. In practice, however, the spatial resolution of CXD imaging is limited by exposure to about 100 A. This thesis describes CXD measurements of the binary alloy Cu3Au and the adaptation of phase retrieval methods for the reconstruction of real-space images of Cu3Au antiphase domains. The theoretical foundations of CXD are described in Chapter 1 as derived from the kinematical formulation for x-ray diffraction and from the temporal and spatial coherence of radiation. The antiphase domain structure of Cu 3Au is described, along with the associated reciprocal-space structure which is measured by CXD. CXD measurements place relatively stringent requirements on the coherence properties of the beam and on the detection mechanism of the experiment; these requirements and the means by which they have been met are delineated in Chapter 2. The results and interpretation of a set of Cu 3Au measurements are presented in Chapter 3. Chapter 4 describes the Gerchberg-Saxton and the hybrid input-output (HIO) algorithms for phase retrieval and shows the results of image reconstruction tests with simulated Cu 3Au CXD, including the effect of oversampling in reciprocal space.

Monochromatic X-ray sources based on a mechanism of real and virtual photon diffraction in crystals

NASA Astrophysics Data System (ADS)

Wagner, A. R.; Kuznetsov, S. I.; Potylitsyn, A. P.; Razin, S. V.; Uglov, S. R.; Zabaev, V. N.

2008-09-01

A source of monochromatic X-ray radiation is wanted in industry, science, medicine and so on. Many ways of making such a source are known. The present work describes two mechanisms for the creation of a monochromatic X-ray beam, which are parametric X-ray radiation (PXR) and bremsstrahlung diffraction (DBS). Both the experiments were carried out using an electron beam at a microtron. During the first experiment, the DBS process was investigated as a scattering of the Bremsstrahlung (BS) beam on the crystallographic surfaces of tungsten and pyrolytic graphite crystals. The second experiment consisted in the registration of the PXR and DBS yield during the passage of the electrons through the same crystals as in the first experiment. The spectral and orientation radiation characteristics and simulation results obtained for the DBS and PXR processes are presented. It is shown that the usage of mosaic crystalline targets is rather useful in order to obtain a monochromatic X-ray source based on bremsstrahlung diffraction from moderately relativistic electrons.

Single shot speckle and coherence analysis of the hard X-ray free electron laser LCLS

DOE PAGES

Lee, Sooheyong; Roseker, W.; Gutt, C.; ...

2013-10-08

The single shot based coherence properties of hard x-ray pulses from the Linac Coherent Light Source (LCLS) were measured by analyzing coherent diffraction patterns from nano-particles and gold nanopowder. The intensity histogram of the small angle x-ray scattering ring from nano-particles reveals the fully transversely coherent nature of the LCLS beam with a number of transverse modemore » $$\\langle$$M s$$\\rangle$$ = 1.1. On the other hand, the speckle contrasts measured at a large wavevector yields information about the longitudinal coherence of the LCLS radiation after a silicon (111) monochromator. The quantitative agreement between our data and the simulation confirms a mean coherence time of 2.2 fs and a x-ray pulse duration of 29 fs. Lastly the observed reduction of the speckle contrast generated by x-rays with pulse duration longer than 30 fs indicates ultrafast dynamics taking place at an atomic length scale prior to the permanent sample damage.« less

A modified Rayleigh-Gans-Debye formula for small angle X-ray scattering by interstellar dust grains

NASA Astrophysics Data System (ADS)

Sharma, Subodh K.

2015-05-01

A widely used approximation in studies relating to small angle differential scattering cross-section of X-rays scattered by interstellar dust grains is the well known Rayleigh-Gans-Debye approximation (RGDA). The validity of this approximation, however, is limited only to X-ray energies greater than about 1 keV. At lower energies, this approximation overestimates the exact results. In this paper a modification to the RGDA is suggested. It is shown that a combination of the RGDA with Ramsauer approximation retains the formal simplicity of the RGDA and also yields good agreement with Mie computations at all X-ray energies.

X-ray Thomson scattering measurements of temperature and density from multi-shocked CH capsules

DOE PAGES

Fletcher, L. B.; Glenzer, S. H.; Kritcher, A.; ...

2013-05-24

Proof-of-principle measurements of the electron densities, temperatures, and ionization states of spherically compressed multi-shocked CH (polystyrene) capsules have been achieved using spectrally resolved x-ray Thomson scattering. A total energy of 13.5 kJ incident on target is used to compress a 70 μm thick CH shell above solid-mass density using three coalescing shocks. Separately, a laser-produced zinc He-α x-ray source at 9 keV delayed 200 ps-800 ps after maximum compression is used to probe the plasma in the non-collective scattering regime. The data show that x-ray Thomson scattering enables a complete description of the time-dependent hydrodynamic evolution of shock-compressed CH capsules,more » with a maximum measured density of ρ > 6 g cm –3. Additionally, the results demonstrate that accurate measurements of x-ray scattering from bound-free transitions in the CH plasma demonstrate strong evidence that continuum lowering is the primary ionization mechanism of carbon L-shell electrons.« less

Clusters in intense x-ray pulses

NASA Astrophysics Data System (ADS)

Bostedt, Christoph

2012-06-01

Free-electron lasers can deliver extremely intense, coherent x-ray flashes with femtosecond pulse length, opening the door for imaging single nanoscale objects in a single shot. All matter irradiated by these intense x-ray pulses, however, will be transformed into a highly-excited non-equilibrium plasma within femtoseconds. During the x-ray pulse complex electron dynamics and the onset of atomic disorder will be induced, leading to a time-varying sample. We have performed first experiments about x-ray laser pulse -- cluster interaction with a combined spectroscopy and imaging approach at both, the FLASH free electron laser in Hamburg (Germany) and the LCLS x-ray free-electron laser in Stanford (California). Atomic clusters are ideal for investigating the light - matter interaction because their size can be tuned from the molecular to the bulk regime, thus allowing to distinguish between intra and inter atomic processes. Imaging experiments with xenon clusters show power-density dependent changes in the scattering patterns. Modeling the scattering data indicates that the optical constants of the clusters change during the femtosecond pulse due to the transient creation of high charge states. The results show that ultra fast scattering is a promising approach to study transient states of matter on a femtosecond time scale. Coincident recording of time-of-flight spectra and scattering patterns allows the deconvolution of focal volume and particle size distribution effects. Single-shot single-particle experiments with keV x-rays reveal that for the highest power densities an highly excited and hot cluster plasma is formed for which recombination is suppressed. Time resolved infrared pump -- x-ray probe experiments have started. Here, the clusters are pumped into a nanoplasma state and their time evolution is probed with femtosecond x-ray scattering. The data show strong variations in the scattering patterns stemming from electronic reconfigurations in the cluster plasma. The results will be compared to theoretical predictions and discussed in light of current developments at free-electron laser sources.

5f delocalization-induced suppression of quadrupolar order in U(Pd 1-xPt x)₃

DOE PAGES

Walker, H. C.; Le, M. D.; McEwen, K. A.; ...

2011-12-27

We present bulk magnetic and transport measurements and x-ray resonant scattering measurements on U(Pd 1-xPt x)₃ for x=0.005 and 0.01, which demonstrate the high sensitivity of the quadrupolar order in the canonical antiferroquadrupolar ordered system UPd₃ to doping with platinum. Bulk measurements for x=0.005 reveal behavior similar to that seen in UPd₃, albeit at a lower temperature, and x-ray resonant scattering provides evidence of quadrupolar order described by the Q xy order parameter. In contrast, bulk measurements reveal only an indistinct transition in x=0.01, consistent with the observation of short-range quadrupolar order in our x-ray resonant scattering results.

WAXS fat subtraction model to estimate differential linear scattering coefficients of fatless breast tissue: Phantom materials evaluation

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

Tang, Robert Y., E-mail: rx-tang@laurentian.ca; Laamanen, Curtis, E-mail: cx-laamanen@laurentian.ca; McDonald, Nancy, E-mail: mcdnancye@gmail.com

Purpose: Develop a method to subtract fat tissue contributions to wide-angle x-ray scatter (WAXS) signals of breast biopsies in order to estimate the differential linear scattering coefficients μ{sub s} of fatless tissue. Cancerous and fibroglandular tissue can then be compared independent of fat content. In this work phantom materials with known compositions were used to test the efficacy of the WAXS subtraction model. Methods: Each sample 5 mm in diameter and 5 mm thick was interrogated by a 50 kV 2.7 mm diameter beam for 3 min. A 25 mm{sup 2} by 1 mm thick CdTe detector allowed measurements ofmore » a portion of the θ = 6° scattered field. A scatter technique provided means to estimate the incident spectrum N{sub 0}(E) needed in the calculations of μ{sub s}[x(E, θ)] where x is the momentum transfer argument. Values of μ{sup ¯}{sub s} for composite phantoms consisting of three plastic layers were estimated and compared to the values obtained via the sum μ{sup ¯}{sub s}{sup ∑}(x)=ν{sub 1}μ{sub s1}(x)+ν{sub 2}μ{sub s2}(x)+ν{sub 3}μ{sub s3}(x), where ν{sub i} is the fractional volume of the ith plastic component. Water, polystyrene, and a volume mixture of 0.6 water + 0.4 polystyrene labelled as fibphan were chosen to mimic cancer, fat, and fibroglandular tissue, respectively. A WAXS subtraction model was used to remove the polystyrene signal from tissue composite phantoms so that the μ{sub s} of water and fibphan could be estimated. Although the composite samples were layered, simulations were performed to test the models under nonlayered conditions. Results: The well known μ{sub s} signal of water was reproduced effectively between 0.5 < x < 1.6 nm{sup −1}. The μ{sup ¯}{sub s} obtained for the heterogeneous samples agreed with μ{sup ¯}{sub s}{sup ∑}. Polystyrene signals were subtracted successfully from composite phantoms. The simulations validated the usefulness of the WAXS models for nonlayered biopsies. Conclusions: The methodology to measure μ{sub s} of homogeneous samples was quantitatively accurate. Simple WAXS models predicted the probabilities for specific x-ray scattering to occur from heterogeneous biopsies. The fat subtraction model can allow μ{sub s} signals of breast cancer and fibroglandular tissue to be compared without the effects of fat provided there is an independent measurement of the fat volume fraction ν{sub f}. Future work will consist of devising a quantitative x-ray digital imaging method to estimate ν{sub f} in ex vivo breast samples.« less

High performance x-ray anti-scatter grid

DOEpatents

Logan, Clinton M.

1995-01-01

An x-ray anti-scatter grid for x-ray imaging, particularly for screening mammography, and method for fabricating same, x-rays incident along a direct path pass through a grid composed of a plurality of parallel or crossed openings, microchannels, grooves, or slots etched in a substrate, such as silicon, having the walls of the microchannels or slots coated with a high opacity material, such as gold, while x-rays incident at angels with respect to the slots of the grid, arising from scatter, are blocked. The thickness of the substrate is dependent on the specific application of the grid, whereby a substrate of the grid for mammography would be thinner than one for chest radiology. Instead of coating the walls of the slots, such could be filed with an appropriate liquid, such as mercury.

Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine

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

Debnarova, Andrea; Techert, Simone; Schmatz, Stefan

2010-09-28

We computationally examine various aspects of the reaction dynamics of the photodissociation and recombination of molecular iodine. We use our recently proposed formalism to calculate time-dependent x-ray scattering signal changes from first principles. Different aspects of the dynamics of this prototypical reaction are studied, such as coherent and noncoherent processes, features of structural relaxation that are periodic in time versus nonperiodic dissociative processes, as well as small electron density changes caused by electronic excitation, all with respect to x-ray scattering. We can demonstrate that wide-angle x-ray scattering offers a possibility to study the changes in electron densities in nonperiodic systems,more » which render it a suitable technique for the investigation of chemical reactions from a structural dynamics point of view.« less

Measurements of ionic structure in shock compressed lithium hydride from ultrafast x-ray Thomson scattering.

PubMed

Kritcher, A L; Neumayer, P; Brown, C R D; Davis, P; Döppner, T; Falcone, R W; Gericke, D O; Gregori, G; Holst, B; Landen, O L; Lee, H J; Morse, E C; Pelka, A; Redmer, R; Roth, M; Vorberger, J; Wünsch, K; Glenzer, S H

2009-12-11

We present the first ultrafast temporally, spectrally, and angularly resolved x-ray scattering measurements from shock-compressed matter. The experimental spectra yield the absolute elastic and inelastic scattering intensities from the measured density of free electrons. Laser-compressed lithium-hydride samples are well characterized by inelastic Compton and plasmon scattering of a K-alpha x-ray probe providing independent measurements of temperature and density. The data show excellent agreement with the total intensity and structure when using the two-species form factor and accounting for the screening of ion-ion interactions.

Fast high-energy X-ray imaging for Severe Accidents experiments on the future PLINIUS-2 platform

NASA Astrophysics Data System (ADS)

Berge, L.; Estre, N.; Tisseur, D.; Payan, E.; Eck, D.; Bouyer, V.; Cassiaut-Louis, N.; Journeau, C.; Tellier, R. Le; Pluyette, E.

2018-01-01

The future PLINIUS-2 platform of CEA Cadarache will be dedicated to the study of corium interactions in severe nuclear accidents, and will host innovative large-scale experiments. The Nuclear Measurement Laboratory of CEA Cadarache is in charge of real-time high-energy X-ray imaging set-ups, for the study of the corium-water and corium-sodium interaction, and of the corium stratification process. Imaging such large and high-density objects requires a 15 MeV linear electron accelerator coupled to a tungsten target creating a high-energy Bremsstrahlung X-ray flux, with corresponding dose rate about 100 Gy/min at 1 m. The signal is detected by phosphor screens coupled to high-framerate scientific CMOS cameras. The imaging set-up is established using an experimentally-validated home-made simulation software (MODHERATO). The code computes quantitative radiographic signals from the description of the source, object geometry and composition, detector, and geometrical configuration (magnification factor, etc.). It accounts for several noise sources (photonic and electronic noises, swank and readout noise), and for image blur due to the source spot-size and to the detector unsharpness. In a view to PLINIUS-2, the simulation has been improved to account for the scattered flux, which is expected to be significant. The paper presents the scattered flux calculation using the MCNP transport code, and its integration into the MODHERATO simulation. Then the validation of the improved simulation is presented, through confrontation to real measurement images taken on a small-scale equivalent set-up on the PLINIUS platform. Excellent agreement is achieved. This improved simulation is therefore being used to design the PLINIUS-2 imaging set-ups (source, detectors, cameras, etc.).

Experiment and application of soft x-ray grazing incidence optical scattering phenomena

NASA Astrophysics Data System (ADS)

Chen, Shuyan; Li, Cheng; Zhang, Yang; Su, Liping; Geng, Tao; Li, Kun

2017-08-01

For short wavelength imaging systems，surface scattering effects is one of important factors degrading imaging performance. Study of non-intuitive surface scatter effects resulting from practical optical fabrication tolerances is a necessary work for optical performance evaluation of high resolution short wavelength imaging systems. In this paper, Soft X-ray optical scattering distribution is measured by a soft X-ray reflectometer installed by my lab, for different sample mirrors、wavelength and grazing angle. Then aim at space solar telescope, combining these scattered light distributions, and surface scattering numerical model of grazing incidence imaging system, PSF and encircled energy of optical system of space solar telescope are computed. We can conclude that surface scattering severely degrade imaging performance of grazing incidence systems through analysis and computation.

Preliminary assessment of the ATHENA/WFI non-X-ray background

NASA Astrophysics Data System (ADS)

Perinati, Emanuele; Barbera, Marco; Diebold, Sebastian; Guzman, Alejandro; Santangelo, Andrea; Tenzer, Chris

2017-12-01

We present a preliminary assessment of the non-X-ray background for the WFI on board ATHENA conducted at IAAT in the context of the collaborative background and radiation damage working group activities. Our main result is that in the baseline configuration originally assumed for the camera the requirement on the level of non-X-ray background could not be met. In light of the results of Geant4 simulations we propose and discuss a possible optimization of the camera design and pinpoint some open issues to be addressed in the next phase of investigation. One of these concerns the possible contribution to the non-X-ray background from soft protons and ions funneled to the focal plane through the optics. This is not quantified at this stage, here we just briefly report on our ongoing activities aimed at validating the mechanisms of proton scattering at grazing incidence.

Precision mechanical structure of an ultra-high-resolution spectrometer for inelastic X-ray scattering instrument

DOEpatents

Shu, Deming; Shvydko, Yuri; Stoupin, Stanislav A.; Khachatryan, Ruben; Goetze, Kurt A.; Roberts, Timothy

2015-04-14

A method and an ultrahigh-resolution spectrometer including a precision mechanical structure for positioning inelastic X-ray scattering optics are provided. The spectrometer includes an X-ray monochromator and an X-ray analyzer, each including X-ray optics of a collimating (C) crystal, a pair of dispersing (D) element crystals, anomalous transmission filter (F) and a wavelength (W) selector crystal. A respective precision mechanical structure is provided with the X-ray monochromator and the X-ray analyzer. The precision mechanical structure includes a base plate, such as an aluminum base plate; positioning stages for D-crystal alignment; positioning stages with an incline sensor for C/F/W-crystal alignment, and the positioning stages including flexure-based high-stiffness structure.

Three-dimensional imaging of flat natural and cultural heritage objects by a Compton scattering modality

NASA Astrophysics Data System (ADS)

Guerrero Prado, Patricio; Nguyen, Mai K.; Dumas, Laurent; Cohen, Serge X.

2017-01-01

Characterization and interpretation of flat ancient material objects, such as those found in archaeology, paleoenvironments, paleontology, and cultural heritage, have remained a challenging task to perform by means of conventional x-ray tomography methods due to their anisotropic morphology and flattened geometry. To overcome the limitations of the mentioned methodologies for such samples, an imaging modality based on Compton scattering is proposed in this work. Classical x-ray tomography treats Compton scattering data as noise in the image formation process, while in Compton scattering tomography the conditions are set such that Compton data become the principal image contrasting agent. Under these conditions, we are able, first, to avoid relative rotations between the sample and the imaging setup, and second, to obtain three-dimensional data even when the object is supported by a dense material by exploiting backscattered photons. Mathematically this problem is addressed by means of a conical Radon transform and its inversion. The image formation process and object reconstruction model are presented. The feasibility of this methodology is supported by numerical simulations.

Foreign body detection in food materials using compton scattered x-rays

NASA Astrophysics Data System (ADS)

McFarlane, Nigel James Bruce

This thesis investigated the application of X-ray Compton scattering to the problem of foreign body detection in food. The methods used were analytical modelling, simulation and experiment. A criterion was defined for detectability, and a model was developed for predicting the minimum time required for detection. The model was used to predict the smallest detectable cubes of air, glass, plastic and steel. Simulations and experiments were performed on voids and glass in polystyrene phantoms, water, coffee and muesli. Backscatter was used to detect bones in chicken meat. The effects of geometry and multiple scatter on contrast, signal-to-noise, and detection time were simulated. Compton scatter was compared with transmission, and the effect of inhomogeneity was modelled. Spectral shape was investigated as a means of foreign body detection. A signal-to-noise ratio of 7.4 was required for foreign body detection in food. A 0.46 cm cube of glass or a 1.19 cm cube of polystyrene were detectable in a 10 cm cube of water in one second. The minimum time to scan a whole sample varied as the 7th power of the foreign body size, and the 5th power of the sample size. Compton scatter inspection produced higher contrasts than transmission, but required longer measurement times because of the low number of photon counts. Compton scatter inspection of whole samples was very slow compared to production line speeds in the food industry. There was potential for Compton scatter in applications which did not require whole-sample scanning, such as surface inspection. There was also potential in the inspection of inhomogeneous samples. The multiple scatter fraction varied from 25% to 55% for 2 to 10 cm cubes of water, but did not have a large effect on the detection time. The spectral shape gave good contrasts and signal-to-noise ratios in the detection of chicken bones.

16th National School on Neutron and X-ray Scattering

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

Chakoumakos, Bryan; Achilles, Cherie; Cybulskis, Viktor

Students talk about their experience at the 16th National School on Neutron and X-ray Scattering, or NXS 2014. Jointly conducted by Oak Ridge and Argonne national laboratories, NXS immerses graduate students in national user facilities to learn in a hands-on environment how to use neutrons and X-rays in their research.

16th National School on Neutron and X-ray Scattering

ScienceCinema

Chakoumakos, Bryan; Achilles, Cherie; Cybulskis, Viktor; Gilbert, Ian

2018-02-14

Students talk about their experience at the 16th National School on Neutron and X-ray Scattering, or NXS 2014. Jointly conducted by Oak Ridge and Argonne national laboratories, NXS immerses graduate students in national user facilities to learn in a hands-on environment how to use neutrons and X-rays in their research.

Development study of the X-ray scattering properties of a group of optically polished flat samples

NASA Technical Reports Server (NTRS)

Froechtenigt, J. F.

1973-01-01

A group of twelve optically polished flat samples were used to study the scattering of X-rays. The X-ray beam reflected from the twelve optical flat samples was analyzed by means of a long vacuum system of special design for these tests. The scattering measurements were made at 8.34A and 0.92 deg angle of incidence. The results for ten of the samples are comparable, the two exceptions being the fire polished samples.

Ion charge state distribution effects on elastic X-ray Thomson scattering

NASA Astrophysics Data System (ADS)

Iglesias, Carlos A.

2018-03-01

Analytic models commonly applied in elastic X-ray Thomson scattering cross-section calculations are used to generate results from a discrete ion charge distribution and an average charge description. Comparisons show that interchanging the order of the averaging procedure can appreciably alter the cross-section, especially for plasmas with partially filled K-shell bound electrons. In addition, two common approximations to describe the free electron density around an ion are shown to yield significantly different elastic X-ray Thomson scattering cross-sections.

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_{H,WD01} = (0.720±0.009) × N_{H,abs} + (0.051±0.013) and N_{H, MRN} = (1.156±0.016) × N_{H,abs} + (0.062±0.024) in the units 10^{22} cm^{-2}. Then the correlation between FHI and N_{H} is obtained. Both WD01 model and MRN model fits show that the scattering dust density very close to these sources is much higher than the normal interstellar medium and we consider it is the evidence of molecular clouds around these X-ray binaries. We also find that there is the linear correlation between the effective distance through the galactic dust layer and hydrogen scattering olumn density N_{H} excluding the one in x=0.99-1.0 but the correlation does not exist between he effective distance and the N_{H} in x=0.99-1.0. It shows that the dust nearby the X-ray sources is not the dust from galactic disk. Then we estimate the structure and density of the stellar wind around the special X-ray pulsars Vela X-1 and GX 301-2. Finally we discuss the possibility of probing the three dimensional structure of the interstellar using the X-ray halos of the transient sources, probing the spatial distributions of interstellar dust medium nearby the point sources, even the structure of the stellar winds using higher angular resolution X-ray dust scattering halos and testing the model that the black hole can be formed from the direct collapse of a massive star without supernova using the statistical distribution of the dust density nearby the X-ray binaries.

An x ray scatter approach for non-destructive chemical analysis of low atomic numbered elements

NASA Technical Reports Server (NTRS)

Ross, H. Richard

1993-01-01

A non-destructive x-ray scatter (XRS) approach has been developed, along with a rapid atomic scatter algorithm for the detection and analysis of low atomic-numbered elements in solids, powders, and liquids. The present method of energy dispersive x-ray fluorescence spectroscopy (EDXRF) makes the analysis of light elements (i.e., less than sodium; less than 11) extremely difficult. Detection and measurement become progressively worse as atomic numbers become smaller, due to a competing process called 'Auger Emission', which reduces fluorescent intensity, coupled with the high mass absorption coefficients exhibited by low energy x-rays, the detection and determination of low atomic-numbered elements by x-ray spectrometry is limited. However, an indirect approach based on the intensity ratio of Compton and Rayleigh scattered has been used to define light element components in alloys, plastics and other materials. This XRS technique provides qualitative and quantitative information about the overall constituents of a variety of samples.

Assessment study of ion-exchange chromatography combined with solution X-ray scattering measurement for protein characterization.

PubMed

Watanabe, Yasushi

2018-03-02

The performance of ion-exchange chromatography combined with small-angle X-ray scattering measurement was evaluated by characterization of the hen egg white lysozyme as a model protein. The X-ray transmittance was estimated using a micro-ionization chamber equipped with a sample cell holder for the real-time monitoring of the X-ray beam strength through the salt gradient elution. The radius of gyration of the eluted protein was estimated to be 1.50 ± 0.06 (n = 3) nm and 1.4 ± 0.1 nm as the value at the zero protein concentration. By using the X-ray transmittance values for the scattering intensity correction, the molecular weight of the eluted protein was estimated to be 15,200 ± 500 (n = 3) and 14,400 ± 200 as the value at the zero protein concentration. These values are close to those of the monomer of this protein. The ion-exchange chromatography combined with the small-angle X-ray scattering measurement system equipped with the X-ray transmittance monitor is a reliable method for protein characterization in solution. Copyright © 2018 Elsevier B.V. All rights reserved.

Innovative diffraction gratings for high-resolution resonant inelastic soft x-ray scattering spectroscopy

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

Voronov, D.L.; Warwick, T.; Gullikson, E. M.

2016-07-27

High-resolution Resonant Inelastic X-ray Scattering (RIXS) requires diffraction gratings with very exacting characteristics. The gratings should provide both very high dispersion and high efficiency which are conflicting requirements and extremely challenging to satisfy in the soft x-ray region for a traditional grazing incidence geometry. To achieve high dispersion one should increase the groove density of a grating; this however results in a diffraction angle beyond the critical angle range and results in drastic efficiency loss. The problem can be solved by use of multilayer coated blazed gratings (MBG). In this work we have investigated the diffraction characteristics of MBGs viamore » numerical simulations and have developed a procedure for optimization of grating design for a multiplexed high resolution imaging spectrometer for RIXS spectroscopy to be built in sector 6 at the Advanced Light Source (ALS). We found that highest diffraction efficiency can be achieved for gratings optimized for 4{sup th} or 5{sup th} order operation. Fabrication of such gratings is an extremely challenging technological problem. We present a first experimental prototype of these gratings and report its performance. High order and high line density gratings have the potential to be a revolutionary new optical element that should have great impact in the area of soft x-ray RIXS.« less

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Intense γ ray generated by refocusing laser pulse on wakefield accelerated electrons

NASA Astrophysics Data System (ADS)

Feng, Jie; Wang, Jinguang; Li, Yifei; Zhu, Changqing; Li, Minghua; He, Yuhang; Li, Dazhang; Wang, Weimin; Chen, Liming

2017-09-01

Ultrafast x/γ ray emission from the combination of laser wake-field acceleration and plasma mirror has been investigated as a promising Thomson scattering source. However, the photon energy and yield of radiation are limited to the intensity of reflected laser pulses. We use the 2D particle in cell simulation to demonstrate that a 75TW driven laser pulse can be refocused on the accelerated electron bunches through a hemispherical plasma mirror with a small f number of 0.25. The energetic electrons with the maximum energy about 350 MeV collide with the reflected laser pulse of a0 = 3.82 at the focal spot, producing high order multi-photon Thomson scattering, and resulting in the scattering spectrum which extends up to 21.2 MeV. Such a high energy γ ray source could be applied to photonuclear reaction and materials science.

Electron-phonon coupling and thermal transport in the thermoelectric compound Mo 3Sb 7–xTe x

DOE PAGES

Bansal, Dipanshu; Li, Chen W.; Said, Ayman H.; ...

2015-12-07

Phonon properties of Mo 3Sb 7–xTe x (x = 0, 1.5, 1.7), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution of Te for Sb leads to pronounced changes in the electronic struc- ture, local bonding, phonon density of states (DOS), dispersions, and phonon lifetimes. Alloying with tellurium shifts the Fermi level upward, near the top of the valence band, resulting in a strong suppression of electron-phonon screening, and a large overall stiffening of interatomic force- constants. The suppression in electron-phonon coupling concomitantly increases group velocities and suppresses phononmore » scattering rates, surpassing the effects of alloy-disorder scattering, and re- sulting in a surprising increased lattice thermal conductivity in the alloy. We also identify that the local bonding environment changes non-uniformly around different atoms, leading to variable perturbation strengths for different optical phonon branches. The respective roles of changes in phonon group velocities and phonon lifetimes on the lattice thermal conductivity are quantified. Lastly, our results highlight the importance of the electron-phonon coupling on phonon mean-free-paths in this compound, and also estimates the contributions from boundary scattering, umklapp scattering, and point-defect scattering.« less

Solid-density plasma expansion in intense ultra-short laser irradiation measured on nanometer scale and in real time

NASA Astrophysics Data System (ADS)

Kluge, T.; Metzkes, J.; Pelka, A.; Laso Garcia, A.; Prencipe, I.; Bussmann, M.; Zeil, K.; Schoenherr, T.; Hartley, N.; Gutt, C.; Galtier, E.; Nam, I.; Lee, Hj; McBride, Ee; Glenzer, S.; Huebner, U.; Roedel, C.; Nakatsutsumi, M.; Roedel, M.; Rehwald, M.; Garten, M.; Zacharias, M.; Schramm, U.; Cowan, T. E.

2017-10-01

Small Angle X-ray Scattering (SAXS) is discussed to allow unprecedented direct measurements limited only by the probe X-ray wavelength and duration. Here we present the first direct in-situ measurement of intense short-pulse laser - solid interaction that allows nanometer and high temporal resolution at the same time. A 120 fs laser pulse with energy 1 J was focused on a silicon membrane. The density was probed with an X-ray beam of 49 fs duration by SAXS. Despite prepulses, we can exclude premature bulk expansion. The plasma expansion is triggered only shortly before the main pulse, when an expansion of 10 nm within less than 200 fs was measured. Analysis of scattering patterns allows the first direct verification of numerical simulations. Supported by DOE FWP 100182, SF00515; EC FP7 LASERLAB-EUROPE/CHARPAC (contract 284464); German Federal Ministry of Education and Research (BMBF) under Contract Number 03Z1O511; MG and MZ supported by the European Union's Horizon 2020 No 654220.

X-ray scattering measurements of dissociation-induced metallization of dynamically compressed deuterium

DOE PAGES

Davis, P.; Döppner, T.; Rygg, J. R.; ...

2016-04-18

Hydrogen, the simplest element in the universe, has a surprisingly complex phase diagram. Because of applications to planetary science, inertial confinement fusion and fundamental physics, its high-pressure properties have been the subject of intense study over the past two decades. While sophisticated static experiments have probed hydrogen’s structure at ever higher pressures, studies examining the higher-temperature regime using dynamic compression have mostly been limited to optical measurement techniques. Here we present spectrally resolved x-ray scattering measurements from plasmons in dynamically compressed deuterium. Combined with Compton scattering, and velocity interferometry to determine shock pressure and mass density, this allows us tomore » extract ionization state as a function of compression. Furthermore, the onset of ionization occurs close in pressure to where density functional theory-molecular dynamics (DFT-MD) simulations show molecular dissociation, suggesting hydrogen transitions from a molecular and insulating fluid to a conducting state without passing through an intermediate atomic phase.« less

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

PubMed

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

2016-11-01

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

Resolution of ab initio shapes determined from small-angle scattering

PubMed Central

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

2016-01-01

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

Measurements and non-local thermodynamic equilibrium modeling of mid-Z plasma emission

NASA Astrophysics Data System (ADS)

Jacquet, L.; Primout, M.; Kaiser, P.; Clouët, J. F.; Girard, F.; Villette, B.; Reverdin, C.; Oudot, G.

2015-12-01

The x-ray yields from laser-irradiated thin foils of iron, copper, zinc, and germanium have been measured in the soft and multi-keV x-ray ranges at the OMEGA laser at the Laboratory for Laser Energetics. The incident laser power had a pre-pulse to enhance the x-ray emission of a 1 ns flat-top main pulse. The experimental results have been compared with post-shot simulations performed with the two-dimensional radiation-hydrodynamics code FCI2. A new non-local thermodynamic equilibrium model, NOO-RAD, have been incorporated into FCI2. In this approach, the plasma ionization state is in-line calculated by the atomic physics NOHEL package. In the soft x-ray bands, both simulations using RADIOM [M. Busquet, Phys. Fluids B 5, 4191 (1993)] and NOO-RAD clearly over-predict the powers and energies measured by a broad-band spectrometer. In one case (the iron foil), the discrepancy between the measured and simulated x-ray output is nevertheless significantly reduced when NOO-RAD is used in the simulations. In the multi-keV x-ray bands, the simulations display a strong sensitivity to the coupling between the electron thermal conductivity and the NLTE models, and for some particular combinations of these, provide a close match to the measured emission. The comparison between the measured and simulated H-like to He-like line-intensity ratios deduced from high-resolution spectra indicates higher experimental electron temperatures were achieved, compared to the simulated ones. Measurements of the plasma conditions have been achieved using the Thomson-scattering diagnostic. The electron temperatures are found to range from 3 to 5 keV at the end of the laser pulse and are greater than predicted by the simulations. The measured flow velocities are in reasonable agreement with the calculated ones. This last finding gives us confidence in our numerical predictions for the plasma parameters, which are over that time mainly determined by hydrodynamics, such as the mass densities and the ion temperatures.

Study of scattered radiation during fluoroscopy in hip surgery*

PubMed Central

Lesyuk, Oksana; Sousa, Patrick Emmanuel; Rodrigues, Sónia Isabel do Espirito Santo; Abrantes, António Fernando; de Almeida, Rui Pedro Pereira; Pinheiro, João Pedro; Azevedo, Kevin Barros; Ribeiro, Luís Pedro Vieira

2016-01-01

Objective To measure the scattered radiation dose at different positions simulating hip surgery. Materials and Methods We simulated fluoroscopy-assisted hip surgery in order to study the distribution of scattered radiation in the operating room. To simulate the patient, we used a anthropomorphic whole-body phantom, and we used an X-ray-specific detector to quantify the radiation. Radiographs were obtained with a mobile C-arm X-ray system in continuous scan mode, with the tube at 0º (configuration 1) or 90º (configuration 2). The operating parameters employed (voltage, current, and exposure time) were determined by a statistical analysis based on the observation of orthopedic surgical procedures involving the hip. Results For all measurements, higher exposures were observed in configuration 2. In the measurements obtained as a function of height, the maximum dose rates observed were 1.167 (± 0.023) µSv/s and 2.278 (± 0.023) µSv/s in configurations 1 and 2, respectively, corresponding to the chest level of health care professionals within the operating room. Proximal to the patient, the maximum values were recorded in the position occupied by the surgeon. Conclusion We can conclude that, in the scenario under study, health care professionals workers are exposed to low levels of radiation, and that those levels can be reduced through the use of personal protective equipment. PMID:27777477

High performance x-ray anti-scatter grid

DOEpatents

Logan, C.M.

1995-05-23

Disclosed are an x-ray anti-scatter grid for x-ray imaging, particularly for screening mammography, and method for fabricating same, x-rays incident along a direct path pass through a grid composed of a plurality of parallel or crossed openings, microchannels, grooves, or slots etched in a substrate, such as silicon, having the walls of the microchannels or slots coated with a high opacity material, such as gold, while x-rays incident at angels with respect to the slots of the grid, arising from scatter, are blocked. The thickness of the substrate is dependent on the specific application of the grid, whereby a substrate of the grid for mammography would be thinner than one for chest radiology. Instead of coating the walls of the slots, such could be filed with an appropriate liquid, such as mercury. 4 Figs.

Using X-ray Thomson Scattering to Characterize Highly Compressed, Near-Degenerate Plasmas at the NIF

NASA Astrophysics Data System (ADS)

Doeppner, Tilo; Kraus, D.; Neumayer, P.; Bachmann, B.; Divol, L.; Kritcher, A. L.; Landen, O. L.; Fletcher, L.; Glenzer, S. H.; Falcone, R. W.; MacDonald, M. J.; Saunders, A.; Witte, B.; Redmer, R.; Chapman, D.; Baggott, R.; Gericke, D. O.; Yi, S. A.

2017-10-01

We are developing x-ray Thomson scattering for implosion experiments at the National Ignition Facility to characterize plasma conditions in plastic and beryllium capsules near stagnation, reaching more than 20x compression and electron densities of 1025 cm-3, corresponding to a Fermi energy of 170 eV. Using a zinc He- α x-ray source at 9 keV, experiments at a large scattering angle of 120° measure non-collective scattering spectra with high sensitivity to K-shell ionization, and find higher charge states than predicted by widely used ionization models. Reducing the scattering angle to 30° probes the collective scattering regime with sensitivity to collisions and conductivity. We will discuss recent results and future plans. This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Acuros CTS: A fast, linear Boltzmann transport equation solver for computed tomography scatter - Part I: Core algorithms and validation.

PubMed

Maslowski, Alexander; Wang, Adam; Sun, Mingshan; Wareing, Todd; Davis, Ian; Star-Lack, Josh

2018-05-01

To describe Acuros ® CTS, a new software tool for rapidly and accurately estimating scatter in x-ray projection images by deterministically solving the linear Boltzmann transport equation (LBTE). The LBTE describes the behavior of particles as they interact with an object across spatial, energy, and directional (propagation) domains. Acuros CTS deterministically solves the LBTE by modeling photon transport associated with an x-ray projection in three main steps: (a) Ray tracing photons from the x-ray source into the object where they experience their first scattering event and form scattering sources. (b) Propagating photons from their first scattering sources across the object in all directions to form second scattering sources, then repeating this process until all high-order scattering sources are computed using the source iteration method. (c) Ray-tracing photons from scattering sources within the object to the detector, accounting for the detector's energy and anti-scatter grid responses. To make this process computationally tractable, a combination of analytical and discrete methods is applied. The three domains are discretized using the Linear Discontinuous Finite Elements, Multigroup, and Discrete Ordinates methods, respectively, which confer the ability to maintain the accuracy of a continuous solution. Furthermore, through the implementation in CUDA, we sought to exploit the parallel computing capabilities of graphics processing units (GPUs) to achieve the speeds required for clinical utilization. Acuros CTS was validated against Geant4 Monte Carlo simulations using two digital phantoms: (a) a water phantom containing lung, air, and bone inserts (WLAB phantom) and (b) a pelvis phantom derived from a clinical CT dataset. For these studies, we modeled the TrueBeam ® (Varian Medical Systems, Palo Alto, CA) kV imaging system with a source energy of 125 kVp. The imager comprised a 600 μm-thick Cesium Iodide (CsI) scintillator and a 10:1 one-dimensional anti-scatter grid. For the WLAB studies, the full-fan geometry without a bowtie filter was used (with and without the anti-scatter grid). For the pelvis phantom studies, a half-fan geometry with bowtie was used (with the anti-scatter grid). Scattered and primary photon fluences and energies deposited in the detector were recorded. The Acuros CTS and Monte Carlo results demonstrated excellent agreement. For the WLAB studies, the average percent difference between the Monte Carlo- and Acuros-generated scattered photon fluences at the face of the detector was -0.7%. After including the detector response, the average percent differences between the Monte Carlo- and Acuros-generated scatter fractions (SF) were -0.1% without the grid and 0.6% with the grid. For the digital pelvis simulation, the Monte Carlo- and Acuros-generated SFs agreed to within 0.1% on average, despite the scatter-to-primary ratios (SPRs) being as high as 5.5. The Acuros CTS computation time for each scatter image was ~1 s using a single GPU. Acuros CTS enables a fast and accurate calculation of scatter images by deterministically solving the LBTE thus offering a computationally attractive alternative to Monte Carlo methods. Part II describes the application of Acuros CTS to scatter correction of CBCT scans on the TrueBeam system. © 2018 American Association of Physicists in Medicine.

High resolution x-ray Thomson scattering measurements from cryogenic hydrogen jets using the linac coherent light source

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

Fletcher, L. B., E-mail: lbfletch@slac.stanford.edu; Galtier, E.; Gamboa, E. J.

2016-11-15

We present the first spectrally resolved measurements of x-rays scattered from cryogenic hydrogen jets in the single photon counting limit. The 120 Hz capabilities of the LCLS, together with a novel hydrogen jet design [J. B. Kim et al., Rev. Sci. Instrum. (these proceedings)], allow for the ability to record a near background free spectrum. Such high-dynamic-range x-ray scattering measurements enable a platform to study ultra-fast, laser-driven, heating dynamics of hydrogen plasmas. This measurement has been achieved using two highly annealed pyrolytic graphite crystal spectrometers to spectrally resolve 5.5 keV x-rays elastically and inelastically scattered from cryogenic hydrogen and focusedmore » on Cornell-SLAC pixel array detectors [S. Herrmann et al., Nucl. Instrum. Methods Phys. Res., Sect. A 718, 550 (2013)].« less

Modeling of X-ray Images and Energy Spectra Produced by Stepping Lightning Leaders

NASA Astrophysics Data System (ADS)

Xu, Wei; Marshall, Robert A.; Celestin, Sebastien; Pasko, Victor P.

2017-11-01

Recent ground-based measurements at the International Center for Lightning Research and Testing (ICLRT) have greatly improved our knowledge of the energetics, fluence, and evolution of X-ray emissions during natural cloud-to-ground (CG) and rocket-triggered lightning flashes. In this paper, using Monte Carlo simulations and the response matrix of unshielded detectors in the Thunderstorm Energetic Radiation Array (TERA), we calculate the energy spectra of X-rays as would be detected by TERA and directly compare with the observational data during event MSE 10-01. The good agreement obtained between TERA measurements and theoretical calculations supports the mechanism of X-ray production by thermal runaway electrons during the negative corona flash stage of stepping lightning leaders. Modeling results also suggest that measurements of X-ray bursts can be used to estimate the approximate range of potential drop of lightning leaders. Moreover, the X-ray images produced during the leader stepping process in natural negative CG discharges, including both the evolution and morphological features, are theoretically quantified. We show that the compact emission pattern as recently observed in X-ray images is likely produced by X-rays originating from the source region, and the diffuse emission pattern can be explained by the Compton scattering effects.

A novel scatter separation method for multi-energy x-ray imaging

NASA Astrophysics Data System (ADS)

Sossin, A.; Rebuffel, V.; Tabary, J.; Létang, J. M.; Freud, N.; Verger, L.

2016-06-01

X-ray imaging coupled with recently emerged energy-resolved photon counting detectors provides the ability to differentiate material components and to estimate their respective thicknesses. However, such techniques require highly accurate images. The presence of scattered radiation leads to a loss of spatial contrast and, more importantly, a bias in radiographic material imaging and artefacts in computed tomography (CT). The aim of the present study was to introduce and evaluate a partial attenuation spectral scatter separation approach (PASSSA) adapted for multi-energy imaging. This evaluation was carried out with the aid of numerical simulations provided by an internal simulation tool, Sindbad-SFFD. A simplified numerical thorax phantom placed in a CT geometry was used. The attenuation images and CT slices obtained from corrected data showed a remarkable increase in local contrast and internal structure detectability when compared to uncorrected images. Scatter induced bias was also substantially decreased. In terms of quantitative performance, the developed approach proved to be quite accurate as well. The average normalized root-mean-square error between the uncorrected projections and the reference primary projections was around 23%. The application of PASSSA reduced this error to around 5%. Finally, in terms of voxel value accuracy, an increase by a factor  >10 was observed for most inspected volumes-of-interest, when comparing the corrected and uncorrected total volumes.

Graphene-Based Polymer Nanocomposites

DTIC Science & Technology

2015-03-31

Raman band I(δ) X - ray scattering intensity in the azimuthal scan I(r) Raman band intensity within laser spot I(ω...Krenchel orientation factor Θ Angle between the incident and the scattering X - ray θ Angle between the surface normal of graphene and sample λ...Wavelength of laser or X - ray λ2/λ4 Parameter in orientation distribution function µ Molecular dipole moment

Photoluminescence studies on Cd(1-x)Zn(x)S:Mn2+ nanocrystals.

PubMed

Sethi, Ruchi; Kumar, Lokendra; Pandey, A C

2009-09-01

Highly monodispersed, undoped and doped with Mn2+, binary and ternary (CdS, ZnS, Cd(1-x)Zn(x)S) compound semiconductor nanocrystals have been synthesized by co-precipitation method using citric acid as a stabilizer. As prepared sample are characterized by X-ray diffraction, Small angle X-ray scattering, Transmission electron microscope, Optical absorption and Photoluminescence spectroscopy, for their optical and structural properties. X-ray diffraction, Small angle X-ray scattering and Transmission electron microscope results confirm the preparation of monodispersed nanocrystals. Photoluminescence studies show a significant blue shift in the wavelength with an increasing concentration of Zn in alloy nanocrystals.

Creation of X-Ray Transparency of Matter by Stimulated Elastic Forward Scattering.

PubMed

Stöhr, J; Scherz, A

2015-09-04

X-ray absorption by matter has long been described by the famous Beer-Lambert law. Here, we show how this fundamental law needs to be modified for high-intensity coherent x-ray pulses, now available at x-ray free electron lasers, due to the onset of stimulated elastic forward scattering. We present an analytical expression for the modified polarization-dependent Beer-Lambert law for the case of resonant core-to-valence electronic transitions and incident transform limited x-ray pulses. Upon transmission through a solid, the resonant absorption and dichroic contrasts are found to vanish with increasing x-ray intensity, with the stimulation threshold lowered by orders of magnitude through a resonant superradiantlike effect. Our results have broad implications for the study of matter with x-ray lasers.

Creation of X-Ray Transparency of Matter by Stimulated Elastic Forward Scattering

NASA Astrophysics Data System (ADS)

Stöhr, J.; Scherz, A.

2015-09-01

X-ray absorption by matter has long been described by the famous Beer-Lambert law. Here, we show how this fundamental law needs to be modified for high-intensity coherent x-ray pulses, now available at x-ray free electron lasers, due to the onset of stimulated elastic forward scattering. We present an analytical expression for the modified polarization-dependent Beer-Lambert law for the case of resonant core-to-valence electronic transitions and incident transform limited x-ray pulses. Upon transmission through a solid, the resonant absorption and dichroic contrasts are found to vanish with increasing x-ray intensity, with the stimulation threshold lowered by orders of magnitude through a resonant superradiantlike effect. Our results have broad implications for the study of matter with x-ray lasers.

High frequency RF waves

NASA Astrophysics Data System (ADS)

Horton, William; Brookman, M.; Goniche, M.; Peysson, Y.; Ekedahl, A.

2017-10-01

ECH and LHCD- are scattered by the density and magnetic field turbulence from drift waves as measured in and Tore Supra-WEST, EAST and DIII-D. Ray equations give the spreading from plasma refraction from the antenna through the core plasma until and change the parallel phase velocity evolves to where RF waves are absorbed by the electrons. Extensive LH ray tracing and absorption has been reported using the coupled CP3O ray tracing and LUKE electron phase space density code with collisionless electron-wave resonant absorption. In theory and simulations are shown for the ray propagation with the resulting electron distributions along with the predicted X ray distribution that compared to the measured X-ray spectrum. Lower-hybrid is essential for steady-state operation in tokamaks with control of the high-energy electrons intrinsic to tokamaks confinement and heating. The record steady tokamak plasma is Tore Supra a steady 6 minute steady state plasma with 1 Gigajoule energy passing through the plasma. WEST is repeating the experiments with ITER shaped separatrix and divertor chamber and EAST achieved comparable long-pulse plasmas. Results are presented from an IFS-3D spectral code with a pair of inside-outside LHCD antennas and a figure-8 magnetic separatrix are presented. Scattering of the slow wave into the fast wave wave is explored showing the RF scattering from drift wave dne and dB increases the core penetration may account the measured broad X-ray spectrum. Work supported by the DoE through Grants to the Institute for Fusion Studies [DE-FG02-04ER54742], ARLUT and General Atomics, San Diego, California, USA and the IRFM at Cadarache by the Comissariat Energie Atomique, France.

AB INITIO Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions

NASA Astrophysics Data System (ADS)

Goldman, Nir; Fried, Laurence E.; Mundy, Christopher J.; Kuo, I.-F. William; Curioni, Alessandro; Reed, Evan J.

2007-12-01

We report herein a series of ab initio simulations of water under both static and shocked conditions. We have calculated the coherent x-ray scattering intensity of several phases of water under high pressure, using ab initio Density Functional Theory (DFT). We provide new atomic scattering form factors for water at extreme conditions, which take into account frequently neglected changes in ionic charge and electron delocalization. We have also simulated liquid water undergoing shock loading of velocities from 5-11 km/s using the Multi-Scale Shock Technique (MSST). We show that Density Functional Theory (DFT) molecular dynamics results compare extremely well to experiments on the water shock Hugoniot.

X-ray Echo Spectroscopy

NASA Astrophysics Data System (ADS)

Shvyd'ko, Yuri

2016-02-01

X-ray echo spectroscopy, a counterpart of neutron spin echo, is being introduced here to overcome limitations in spectral resolution and weak signals of the traditional inelastic x-ray scattering (IXS) probes. An image of a pointlike x-ray source is defocused by a dispersing system comprised of asymmetrically cut specially arranged Bragg diffracting crystals. The defocused image is refocused into a point (echo) in a time-reversal dispersing system. If the defocused beam is inelastically scattered from a sample, the echo signal acquires a spatial distribution, which is a map of the inelastic scattering spectrum. The spectral resolution of the echo spectroscopy does not rely on the monochromaticity of the x rays, ensuring strong signals along with a very high spectral resolution. Particular schemes of x-ray echo spectrometers for 0.1-0.02 meV ultrahigh-resolution IXS applications (resolving power >108 ) with broadband ≃5 - 13 meV dispersing systems are introduced featuring more than 103 signal enhancement. The technique is general, applicable in different photon frequency domains.

Infrastructure development for radioactive materials at the NSLS-II

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

Sprouster, D. J.; Weidner, R.; Ghose, S. K.

2018-02-01

The X-ray Powder Diffraction (XPD) Beamline at the National Synchrotron Light Source-II is a multipurpose instrument designed for high-resolution, high-energy X-ray scattering techniques. In this article, the capabilities, opportunities and recent developments in the characterization of radioactive materials at XPD are described. The overarching goal of this work is to provide researchers access to advanced synchrotron techniques suited to the structural characterization of materials for advanced nuclear energy systems. XPD is a new beamline providing high photon flux for X-ray Diffraction, Pair Distribution Function analysis and Small Angle X-ray Scattering. The infrastructure and software described here extend the existing capabilitiesmore » at XPD to accommodate radioactive materials. Such techniques will contribute crucial information to the characterization and quantification of advanced materials for nuclear energy applications. We describe the automated radioactive sample collection capabilities and recent X-ray Diffraction and Small Angle X-ray Scattering results from neutron irradiated reactor pressure vessel steels and oxide dispersion strengthened steels.« less

The use of short and wide x-ray pulses for time-of-flight x-ray Compton Scatter Imaging in cargo security

NASA Astrophysics Data System (ADS)

Calvert, Nick; Betcke, Marta M.; Cresswell, John R.; Deacon, Alick N.; Gleeson, Anthony J.; Judson, Daniel S.; Mason, Peter; McIntosh, Peter A.; Morton, Edward J.; Nolan, Paul J.; Ollier, James; Procter, Mark G.; Speller, Robert D.

2015-05-01

Using a short pulse width x-ray source and measuring the time-of-flight of photons that scatter from an object under inspection allows for the point of interaction to be determined, and a profile of the object to be sampled along the path of the beam. A three dimensional image can be formed by interrogating the entire object. Using high energy x rays enables the inspection of cargo containers with steel walls, in the search for concealed items. A longer pulse width x-ray source can also be used with deconvolution techniques to determine the points of interaction. We present time-of-flight results from both short (picosecond) width and long (hundreds of nanoseconds) width x-ray sources, and show that the position of scatter can be localised with a resolution of 2 ns, equivalent to 30 cm, for a 3 cm thick plastic test object.

Infrastructure development for radioactive materials at the NSLS-II

DOE PAGES

Sprouster, David J.; Weidner, R.; Ghose, S. K.; ...

2017-11-04

The X-ray Powder Diffraction (XPD) Beamline at the National Synchrotron Light Source-II is a multipurpose instrument designed for high-resolution, high-energy X-ray scattering techniques. In this paper, the capabilities, opportunities and recent developments in the characterization of radioactive materials at XPD are described. The overarching goal of this work is to provide researchers access to advanced synchrotron techniques suited to the structural characterization of materials for advanced nuclear energy systems. XPD is a new beamline providing high photon flux for X-ray Diffraction, Pair Distribution Function analysis and Small Angle X-ray Scattering. The infrastructure and software described here extend the existing capabilitiesmore » at XPD to accommodate radioactive materials. Such techniques will contribute crucial information to the characterization and quantification of advanced materials for nuclear energy applications. Finally, we describe the automated radioactive sample collection capabilities and recent X-ray Diffraction and Small Angle X-ray Scattering results from neutron irradiated reactor pressure vessel steels and oxide dispersion strengthened steels.« less

K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites

DOE PAGES

Baker, Michael L.; Mara, Michael W.; Yan, James J.; ...

2017-02-09

Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as Kα resonant inelastic X-ray scattering (RIXS), to the study of electronic structure in transition metal sites with emphasis on experimentally quantifying 3d orbital covalency. The specific sensitivities of K-edge XAS, L-edge XAS, and RIXS are discussed emphasizing the complementary nature of the methods. L-edge XAS and RIXS are sensitive to mixing between 3dmore » orbitals and ligand valence orbitals, and to the differential orbital covalency (DOC), that is, the difference in the covalencies for different symmetry sets of the d orbitals. Both L-edge XAS and RIXS are highly sensitive to and enable separation of σ and π donor bonding and π back bonding contributions to bonding. Applying ligand field multiplet simulations, including charge transfer via valence bond configuration interactions, DOC can be obtained for direct comparison with density functional theory calculations and to understand chemical trends. Here, the application of RIXS as a probe of frontier molecular orbitals in a heme enzyme demonstrates the potential of this method for the study of metal sites in highly covalent coordination sites in bioinorganic chemistry.« less

K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites

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

Baker, Michael L.; Mara, Michael W.; Yan, James J.

Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as Kα resonant inelastic X-ray scattering (RIXS), to the study of electronic structure in transition metal sites with emphasis on experimentally quantifying 3d orbital covalency. The specific sensitivities of K-edge XAS, L-edge XAS, and RIXS are discussed emphasizing the complementary nature of the methods. L-edge XAS and RIXS are sensitive to mixing between 3dmore » orbitals and ligand valence orbitals, and to the differential orbital covalency (DOC), that is, the difference in the covalencies for different symmetry sets of the d orbitals. Both L-edge XAS and RIXS are highly sensitive to and enable separation of σ and π donor bonding and π back bonding contributions to bonding. Applying ligand field multiplet simulations, including charge transfer via valence bond configuration interactions, DOC can be obtained for direct comparison with density functional theory calculations and to understand chemical trends. Here, the application of RIXS as a probe of frontier molecular orbitals in a heme enzyme demonstrates the potential of this method for the study of metal sites in highly covalent coordination sites in bioinorganic chemistry.« less

The X-Ray Polarization of the Accretion Disk Coronae of Active Galactic Nuclei

NASA Astrophysics Data System (ADS)

Beheshtipour, Banafsheh; Krawczynski, Henric; Malzac, Julien

2017-11-01

Hard X-rays observed in Active Galactic Nuclei (AGNs) are thought to originate from the Comptonization of the optical/UV accretion disk photons in a hot corona. Polarization studies of these photons can help to constrain the corona geometry and the plasma properties. We have developed a ray-tracing code that simulates the Comptonization of accretion disk photons in coronae of arbitrary shapes, and use it here to study the polarization of the X-ray emission from wedge and spherical coronae. We study the predicted polarization signatures for the fully relativistic and various approximate treatments of the elemental Compton scattering processes. We furthermore use the code to evaluate the impact of nonthermal electrons and cyclo-synchrotron photons on the polarization properties. Finally, we model the NuSTAR observations of the Seyfert I galaxy Mrk 335 and predict the associated polarization signal. Our studies show that X-ray polarimetry missions such as NASA’s Imaging X-ray Polarimetry Explorer and the X-ray Imaging Polarimetry Explorer proposed to ESA will provide valuable new information about the physical properties of the plasma close to the event horizon of AGN black holes.

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

The Discovery of an Evolving Dust Scattered X-ray Halo Around GRB 031203

NASA Technical Reports Server (NTRS)

Vaughan, S.; Willingale, R.; OBrien, P. T.; Osborne, J. P.; Reeves, J. N.; Levan, A. J.; Watson, M. G.; Tedds, J. A.; Watson, D.; Santos-Lleo, M.

2003-01-01

We report the first detection of a time-dependent, dust-scattered X-ray halo around a gamma-ray burst. GRB3 031203 was observed by XMM-Newton starting six hours after the burst. The halo appeared as concentric ring-like structures centered on the GRB location. The radii of these structures increased with time as t(sup 1/2), consistent with small-angle X-ray scattering caused by a large column of dust along the line of sight to a cosmologically distant GRB. The rings are due to dust concentrated in two distinct slabs in the Galaxy located at distances of 880 and 1390 pc, consistent with known Galactic features. The halo brightness implies an initial soft X-ray pulse consistent with the observed GRB.

Ultra high energy resolution focusing monochromator for inelastic X-ray scattering spectrometer

DOE PAGES

Suvorov, Alexey; Cunsolo, Alessandro; Chubar, Oleg; ...

2015-11-25

Further development of a focusing monochromator concept for X-ray energy resolution of 0.1 meV and below is presented. Theoretical analysis of several optical layouts based on this concept was supported by numerical simulations performed in the “Synchrotron Radiation Workshop” software package using the physical-optics approach and careful modeling of partially-coherent synchrotron (undulator) radiation. Along with the energy resolution, the spectral shape of the energy resolution function was investigated. We show that under certain conditions the decay of the resolution function tails can be faster than that of the Gaussian function.

Incoherent-scatter computed tomography with monochromatic synchrotron x ray: feasibility of multi-CT imaging system for simultaneous measurement-of fluorescent and incoherent scatter x rays

NASA Astrophysics Data System (ADS)

Yuasa, T.; Akiba, M.; Takeda, T.; Kazama, M.; Hoshino, A.; Watanabe, Y.; Hyodo, K.; Dilmanian, F. A.; Akatsuka, T.; Itai, Y.

1997-10-01

We describe a new system of incoherent scatter computed tomography (ISCT) using monochromatic synchrotron X rays, and we discuss its potential to be used in in vivo imaging for medical use. The system operates on the basis of computed tomography (CT) of the first generation. The reconstruction method for ISCT uses the least squares method with singular value decomposition. The research was carried out at the BLNE-5A bending magnet beam line of the Tristan Accumulation Ring in KEK, Japan. An acrylic cylindrical phantom of 20-mm diameter containing a cross-shaped channel was imaged. The channel was filled with a diluted iodine solution with a concentration of 200 /spl mu/gI/ml. Spectra obtained with the system's high purity germanium (HPGe) detector separated the incoherent X-ray line from the other notable peaks, i.e., the iK/sub /spl alpha// and K/sub /spl beta/1/ X-ray fluorescent lines and the coherent scattering peak. CT images were reconstructed from projections generated by integrating the counts In the energy window centering around the incoherent scattering peak and whose width was approximately 2 keV. The reconstruction routine employed an X-ray attenuation correction algorithm. The resulting image showed more homogeneity than one without the attenuation correction.

NIST Standard Reference Material 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering

DOE PAGES

Allen, Andrew J.; Zhang, Fan; Kline, R. Joseph; ...

2017-03-07

The certification of a new standard reference material for small-angle scattering [NIST Standard Reference Material (SRM) 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering (SAXS)], based on glassy carbon, is presented. Creation of this SRM relies on the intrinsic primary calibration capabilities of the ultra-small-angle X-ray scattering technique. This article describes how the intensity calibration has been achieved and validated in the certified Q range, Q = 0.008–0.25 Å –1, together with the purpose, use and availability of the SRM. The intensity calibration afforded by this robust and stable SRM should be applicable universally to all SAXS instruments thatmore » employ a transmission measurement geometry, working with a wide range of X-ray energies or wavelengths. As a result, the validation of the SRM SAXS intensity calibration using small-angle neutron scattering (SANS) is discussed, together with the prospects for including SANS in a future renewal certification.« less

NIST Standard Reference Material 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering

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

Allen, Andrew J.; Zhang, Fan; Kline, R. Joseph

The certification of a new standard reference material for small-angle scattering [NIST Standard Reference Material (SRM) 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering (SAXS)], based on glassy carbon, is presented. Creation of this SRM relies on the intrinsic primary calibration capabilities of the ultra-small-angle X-ray scattering technique. This article describes how the intensity calibration has been achieved and validated in the certified Q range, Q = 0.008–0.25 Å –1, together with the purpose, use and availability of the SRM. The intensity calibration afforded by this robust and stable SRM should be applicable universally to all SAXS instruments thatmore » employ a transmission measurement geometry, working with a wide range of X-ray energies or wavelengths. As a result, the validation of the SRM SAXS intensity calibration using small-angle neutron scattering (SANS) is discussed, together with the prospects for including SANS in a future renewal certification.« less

NIST Standard Reference Material 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering.

PubMed

Allen, Andrew J; Zhang, Fan; Kline, R Joseph; Guthrie, William F; Ilavsky, Jan

2017-04-01

The certification of a new standard reference material for small-angle scattering [NIST Standard Reference Material (SRM) 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering (SAXS)], based on glassy carbon, is presented. Creation of this SRM relies on the intrinsic primary calibration capabilities of the ultra-small-angle X-ray scattering technique. This article describes how the intensity calibration has been achieved and validated in the certified Q range, Q = 0.008-0.25 Å -1 , together with the purpose, use and availability of the SRM. The intensity calibration afforded by this robust and stable SRM should be applicable universally to all SAXS instruments that employ a transmission measurement geometry, working with a wide range of X-ray energies or wavelengths. The validation of the SRM SAXS intensity calibration using small-angle neutron scattering (SANS) is discussed, together with the prospects for including SANS in a future renewal certification.

The life science X-ray scattering beamline at NSLS-II

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

DiFabio, Jonathan; Yang, Lin; Chodankar, Shirish

We report the current development status of the High Brightness X-ray Scattering for Life Sciences (or Life Science X-ray Scattering, LiX) beamline at the NSLS-II facility of Brookhaven National Laboratory. This instrument will operate in the x-ray energy range of 2.1-18 keV, provide variable beam sizes from 1 micron to ~0.5 mm, and support user experiments in three scientific areas: (1) high-throughput solution scattering, in-line size exclusion chromatography and flow mixers-based time-resolved solution scattering of biological macro-molecules, (2) diffraction from single- and multi-layered lipid membranes, and (3) scattering-based scanning probe imaging of biological tissues. In order to satisfy the beammore » stability required for these experiments and to switch rapidly between different types of experiments, we have adopted a secondary source with refractive lenses for secondary focusing, a detector system consisting of three Pilatus detectors, and specialized experimental modules that can be quickly exchanged and each dedicated to a defined set of experiments. The construction of this beamline is on schedule for completion in September 2015. User experiments are expected to start in Spring 2016.« less

The life science X-ray scattering beamline at NSLS-II

DOE PAGES

DiFabio, Jonathan; Yang, Lin; Chodankar, Shirish; ...

2015-09-30

We report the current development status of the High Brightness X-ray Scattering for Life Sciences (or Life Science X-ray Scattering, LiX) beamline at the NSLS-II facility of Brookhaven National Laboratory. This instrument will operate in the x-ray energy range of 2.1-18 keV, provide variable beam sizes from 1 micron to ~0.5 mm, and support user experiments in three scientific areas: (1) high-throughput solution scattering, in-line size exclusion chromatography and flow mixers-based time-resolved solution scattering of biological macro-molecules, (2) diffraction from single- and multi-layered lipid membranes, and (3) scattering-based scanning probe imaging of biological tissues. In order to satisfy the beammore » stability required for these experiments and to switch rapidly between different types of experiments, we have adopted a secondary source with refractive lenses for secondary focusing, a detector system consisting of three Pilatus detectors, and specialized experimental modules that can be quickly exchanged and each dedicated to a defined set of experiments. The construction of this beamline is on schedule for completion in September 2015. User experiments are expected to start in Spring 2016.« less

The life science x-ray scattering beamline at NSLS-II

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

DiFabio, Jonathan; Chodankar, Shirish; Pjerov, Sal

We report the current development status of the High Brightness X-ray Scattering for Life Sciences (or Life Science X-ray Scattering, LiX) beamline at the NSLS-II facility of Brookhaven National Laboratory. This instrument will operate in the x-ray energy range of 2.1-18 keV, provide variable beam sizes from 1 micron to ∼0.5 mm, and support user experiments in three scientific areas: (1) high-throughput solution scattering, in-line size exclusion chromatography and flow mixers-based time-resolved solution scattering of biological macro-molecules, (2) diffraction from single- and multi-layered lipid membranes, and (3) scattering-based scanning probe imaging of biological tissues. In order to satisfy the beammore » stability required for these experiments and to switch rapidly between different types of experiments, we have adopted a secondary source with refractive lenses for secondary focusing, a detector system consisting of three Pilatus detectors, and specialized experimental modules that can be quickly exchanged and each dedicated to a defined set of experiments. The construction of this beamline is on schedule for completion in September 2015. User experiments are expected to start in Spring 2016.« less

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics.

PubMed

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

NASA Astrophysics Data System (ADS)

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-01

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

Method and apparatus for molecular imaging using x-rays at resonance wavelengths

DOEpatents

Chapline, G.F. Jr.

Holographic x-ray images are produced representing the molecular structure of a microscopic object, such as a living cell, by directing a beam of coherent x-rays upon the object to produce scattering of the x-rays by the object, producing interference on a recording medium between the scattered x-rays from the object and unscattered coherent x-rays and thereby producing holograms on the recording surface, and establishing the wavelength of the coherent x-rays to correspond with a molecular resonance of a constituent of such object and thereby greatly improving the contrast, sensitivity and resolution of the holograms as representations of molecular structures involving such constituent. For example, the coherent x-rays may be adjusted to the molecular resonant absorption line of nitrogen at about 401.3 eV to produce holographic images featuring molecular structures involving nitrogen.

Method and apparatus for molecular imaging using X-rays at resonance wavelengths

DOEpatents

Chapline, Jr., George F.

1985-01-01

Holographic X-ray images are produced representing the molecular structure of a microscopic object, such as a living cell, by directing a beam of coherent X-rays upon the object to produce scattering of the X-rays by the object, producing interference on a recording medium between the scattered X-rays from the object and unscattered coherent X-rays and thereby producing holograms on the recording surface, and establishing the wavelength of the coherent X-rays to correspond with a molecular resonance of a constituent of such object and thereby greatly improving the contrast, sensitivity and resolution of the holograms as representations of molecular structures involving such constituent. For example, the coherent X-rays may be adjusted to the molecular resonant absorption line of nitrogen at about 401.3 eV to produce holographic images featuring molecular structures involving nitrogen.

Three-dimensional Monte-Carlo simulation of gamma-ray scattering and production in the atmosphere

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

Morris, D.J.

1989-05-15

Monte Carlo codes have been developed to simulate gamma-ray scattering and production in the atmosphere. The scattering code simulates interactions of low-energy gamma rays (20 to several hundred keV) from an astronomical point source in the atmosphere; a modified code also simulates scattering in a spacecraft. Four incident spectra, typical of gamma-ray bursts, solar flares, and the Crab pulsar, and 511 keV line radiation have been studied. These simulations are consistent with observations of solar flare radiation scattered from the atmosphere. The production code simulates the interactions of cosmic rays which produce high-energy (above 10 MeV) photons and electrons. Itmore » has been used to calculate gamma-ray and electron albedo intensities at Palestine, Texas and at the equator; the results agree with observations in most respects. With minor modifications this code can be used to calculate intensities of other high-energy particles. Both codes are fully three-dimensional, incorporating a curved atmosphere; the production code also incorporates the variation with both zenith and azimuth of the incident cosmic-ray intensity due to geomagnetic effects. These effects are clearly reflected in the calculated albedo by intensity contrasts between the horizon and nadir, and between the east and west horizons.« less

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

TOPICAL REVIEW: Human soft tissue analysis using x-ray or gamma-ray techniques

NASA Astrophysics Data System (ADS)

Theodorakou, C.; Farquharson, M. J.

2008-06-01

This topical review is intended to describe the x-ray techniques used for human soft tissue analysis. X-ray techniques have been applied to human soft tissue characterization and interesting results have been presented over the last few decades. The motivation behind such studies is to provide improved patient outcome by using the data obtained to better understand a disease process and improve diagnosis. An overview of theoretical background as well as a complete set of references is presented. For each study, a brief summary of the methodology and results is given. The x-ray techniques include x-ray diffraction, x-ray fluorescence, Compton scattering, Compton to coherent scattering ratio and attenuation measurements. The soft tissues that have been classified using x-rays or gamma rays include brain, breast, colon, fat, kidney, liver, lung, muscle, prostate, skin, thyroid and uterus.

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

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

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

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

A von Hamos x-ray spectrometer based on a segmented-type diffraction crystal for single-shot x-ray emission spectroscopy and time-resolved resonant inelastic x-ray scattering studies

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

Szlachetko, J.; Institute of Physics, Jan Kochanowski University, 25-406 Kielce; Nachtegaal, M.

2012-10-15

We report on the design and performance of a wavelength-dispersive type spectrometer based on the von Hamos geometry. The spectrometer is equipped with a segmented-type crystal for x-ray diffraction and provides an energy resolution in the order of 0.25 eV and 1 eV over an energy range of 8000 eV-9600 eV. The use of a segmented crystal results in a simple and straightforward crystal preparation that allows to preserve the spectrometer resolution and spectrometer efficiency. Application of the spectrometer for time-resolved resonant inelastic x-ray scattering and single-shot x-ray emission spectroscopy is demonstrated.

Superhydrophobic surfaces allow probing of exosome self organization using X-ray scattering

NASA Astrophysics Data System (ADS)

Accardo, Angelo; Tirinato, Luca; Altamura, Davide; Sibillano, Teresa; Giannini, Cinzia; Riekel, Christian; di Fabrizio, Enzo

2013-02-01

Drops of exosome dispersions from healthy epithelial colon cell line and colorectal cancer cells were dried on a superhydrophobic PMMA substrate. The residues were studied by small- and wide-angle X-ray scattering using both a synchrotron radiation micrometric beam and a high-flux table-top X-ray source. Structural differences between healthy and cancerous cells were detected in the lamellar lattices of the exosome macro-aggregates.Drops of exosome dispersions from healthy epithelial colon cell line and colorectal cancer cells were dried on a superhydrophobic PMMA substrate. The residues were studied by small- and wide-angle X-ray scattering using both a synchrotron radiation micrometric beam and a high-flux table-top X-ray source. Structural differences between healthy and cancerous cells were detected in the lamellar lattices of the exosome macro-aggregates. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr34032e

Proton-induced x-ray fluorescence CT imaging

PubMed Central

Bazalova-Carter, Magdalena; Ahmad, Moiz; Matsuura, Taeko; Takao, Seishin; Matsuo, Yuto; Fahrig, Rebecca; Shirato, Hiroki; Umegaki, Kikuo; Xing, Lei

2015-01-01

Purpose: To demonstrate the feasibility of proton-induced x-ray fluorescence CT (pXFCT) imaging of gold in a small animal sized object by means of experiments and Monte Carlo (MC) simulations. Methods: First, proton-induced gold x-ray fluorescence (pXRF) was measured as a function of gold concentration. Vials of 2.2 cm in diameter filled with 0%–5% Au solutions were irradiated with a 220 MeV proton beam and x-ray fluorescence induced by the interaction of protons, and Au was detected with a 3 × 3 mm2 CdTe detector placed at 90° with respect to the incident proton beam at a distance of 45 cm from the vials. Second, a 7-cm diameter water phantom containing three 2.2-diameter vials with 3%–5% Au solutions was imaged with a 7-mm FWHM 220 MeV proton beam in a first generation CT scanning geometry. X-rays scattered perpendicular to the incident proton beam were acquired with the CdTe detector placed at 45 cm from the phantom positioned on a translation/rotation stage. Twenty one translational steps spaced by 3 mm at each of 36 projection angles spaced by 10° were acquired, and pXFCT images of the phantom were reconstructed with filtered back projection. A simplified geometry of the experimental data acquisition setup was modeled with the MC TOPAS code, and simulation results were compared to the experimental data. Results: A linear relationship between gold pXRF and gold concentration was observed in both experimental and MC simulation data (R2 > 0.99). All Au vials were apparent in the experimental and simulated pXFCT images. Specifically, the 3% Au vial was detectable in the experimental [contrast-to-noise ratio (CNR) = 5.8] and simulated (CNR = 11.5) pXFCT image. Due to fluorescence x-ray attenuation in the higher concentration vials, the 4% and 5% Au contrast were underestimated by 10% and 15%, respectively, in both the experimental and simulated pXFCT images. Conclusions: Proton-induced x-ray fluorescence CT imaging of 3%–5% gold solutions in a small animal sized water phantom has been demonstrated for the first time by means of experiments and MC simulations. PMID:25652502

Novel micro-reactor flow cell for investigation of model catalysts using in situ grazing-incidence X-ray scattering

PubMed Central

Kehres, Jan; Pedersen, Thomas; Masini, Federico; Andreasen, Jens Wenzel; Nielsen, Martin Meedom; Diaz, Ana; Nielsen, Jane Hvolbæk; Hansen, Ole

2016-01-01

The design, fabrication and performance of a novel and highly sensitive micro-reactor device for performing in situ grazing-incidence X-ray scattering experiments of model catalyst systems is presented. The design of the reaction chamber, etched in silicon on insulator (SIO), permits grazing-incidence small-angle X-ray scattering (GISAXS) in transmission through 10 µm-thick entrance and exit windows by using micro-focused beams. An additional thinning of the Pyrex glass reactor lid allows simultaneous acquisition of the grazing-incidence wide-angle X-ray scattering (GIWAXS). In situ experiments at synchrotron facilities are performed utilizing the micro-reactor and a designed transportable gas feed and analysis system. The feasibility of simultaneous in situ GISAXS/GIWAXS experiments in the novel micro-reactor flow cell was confirmed with CO oxidation over mass-selected Ru nanoparticles. PMID:26917133

THE IMPACT OF ACCURATE EXTINCTION MEASUREMENTS FOR X-RAY SPECTRAL MODELS

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

Smith, Randall K.; Valencic, Lynne A.; Corrales, Lia, E-mail: lynne.a.valencic@nasa.gov

Interstellar extinction includes both absorption and scattering of photons from interstellar gas and dust grains, and it has the effect of altering a source's spectrum and its total observed intensity. However, while multiple absorption models exist, there are no useful scattering models in standard X-ray spectrum fitting tools, such as XSPEC. Nonetheless, X-ray halos, created by scattering from dust grains, are detected around even moderately absorbed sources, and the impact on an observed source spectrum can be significant, if modest, compared to direct absorption. By convolving the scattering cross section with dust models, we have created a spectral model asmore » a function of energy, type of dust, and extraction region that can be used with models of direct absorption. This will ensure that the extinction model is consistent and enable direct connections to be made between a source's X-ray spectral fits and its UV/optical extinction.« less

High resolution x-ray Thomson scattering measurements from cryogenic hydrogen jets using the linac coherent light source

DOE PAGES

Fletcher, L. B.; Zastrau, U.; Galtier, E.; ...

2016-08-15

Here, we present the first spectrally resolved measurements of x-rays scattered from cryogenic hydrogen jets in the single photon counting limit. The 120 Hz capabilities of the LCLS, together with a novel hydrogen jet design [J. B. Kim et al., Rev. Sci. Instrum. (these proceedings)], allow for the ability to record a near background free spectrum. Such high-dynamic-range x-ray scattering measurements enable a platform to study ultra-fast, laser-driven, heating dynamics of hydrogen plasmas. This measurement has been achieved using two highly annealed pyrolytic graphite crystal spectrometers to spectrally resolve 5.5 keV x-rays elastically and inelastically scattered from cryogenic hydrogen andmore » focused on Cornell-SLAC pixel array detectors [S. Herrmann et al., Nucl. Instrum. Methods Phys. Res., Sect. A 718, 550 (2013)].« less

Cone-beam volume CT mammographic imaging: feasibility study

NASA Astrophysics Data System (ADS)

Chen, Biao; Ning, Ruola

2001-06-01

X-ray projection mammography, using a film/screen combination or digital techniques, has proven to be the most effective imaging modality for early detection of breast cancer currently available. However, the inherent superimposition of structures makes small carcinoma (a few millimeters in size) difficult to detect in the occultation case or in dense breasts, resulting in a high false positive biopsy rate. The cone-beam x-ray projection based volume imaging using flat panel detectors (FPDs) makes it possible to obtain three-dimensional breast images. This may benefit diagnosis of the structure and pattern of the lesion while eliminating hard compression of the breast. This paper presents a novel cone-beam volume CT mammographic imaging protocol based on the above techniques. Through computer simulation, the key issues of the system and imaging techniques, including the x-ray imaging geometry and corresponding reconstruction algorithms, x-ray characteristics of breast tissues, x-ray setting techniques, the absorbed dose estimation and the quantitative effect of x-ray scattering on image quality, are addressed. The preliminary simulation results support the proposed cone-beam volume CT mammographic imaging modality in respect to feasibility and practicability for mammography. The absorbed dose level is comparable to that of current two-view mammography and would not be a prominent problem for this imaging protocol. Compared to traditional mammography, the proposed imaging protocol with isotropic spatial resolution will potentially provide significantly better low contrast detectability of breast tumors and more accurate location of breast lesions.

TU-D-209-06: Head and Neck Tissue Dose From X-Ray Scatter to Physicians Performing Cardiovascular Procedures

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

Fetterly, K; Schueler, B; Grams, M

Purpose: The purpose of this work was to characterize the spatial distribution of scatter radiation to the head and neck of a physician performing an x-ray interventional procedure and assess brain, eye lens, and carotid artery dose. Methods: Radiographic x-ray beams were tuned to match the peak energy (56 to 106 keV) and HVL (3.5 to 6.5 mm Al) of x-ray scatter originating from a patient during a fluoroscopic procedure. The radiographic beam was directed upon a Rando phantom from an inferior-left location to mimic a typical patient-operator geometric relationship. A lead-equivalent protective garment was secured to the phantom. Directmore » exposure Gafchromic film (XRQA2) was placed between the transverse plane layers of the head and neck region of the phantom and exposed with 4 scatter-equivalent radiographic beams. A 3×3 cm{sup 2} film placed at the left collar of the phantom was used to monitor incident dose in the position of a radiation monitoring badge. The films were converted to 2D dose distribution maps using FilmQA Pro software and an Epson 11000-XL scanner. The 2D dose distributions maps were normalized by the left collar dose and the percent of left collar dose (%LCD) was calculated for select tissues. Results: The dose maps had high dynamic range (10{sub 4}) and spatial detail. Considering all transverse planes and 4 scatter beam qualities, the median %LCD values were: whole brain 8.5%, left brain 13%, right brain 5.4%, left eye lens 67%, right eye lens 25%, left carotid artery 72%, and right carotid artery 28%. Conclusion: Scatter radiation dose to an operator can be simulated using a tuned radiographic beam and used to expose a phantom and Gafchromic film, thereby creating detailed 2D dose distribution maps. This work facilitates individualized estimation of dose to select head and neck tissues based on an operator’s radiation monitoring badge value.« less

Protein structural dynamics in solution unveiled via 100-ps time-resolved x-ray scattering

PubMed Central

Anfinrud, Philip

2010-01-01

We have developed a time-resolved x-ray scattering diffractometer capable of probing structural dynamics of proteins in solution with 100-ps time resolution. This diffractometer, developed on the ID14B BioCARS (Consortium for Advanced Radiation Sources) beamline at the Advanced Photon Source, records x-ray scattering snapshots over a broad range of q spanning 0.02–2.5 Å-1, thereby providing simultaneous coverage of the small-angle x-ray scattering (SAXS) and wide-angle x-ray scattering (WAXS) regions. To demonstrate its capabilities, we have tracked structural changes in myoglobin as it undergoes a photolysis-induced transition from its carbon monoxy form (MbCO) to its deoxy form (Mb). Though the differences between the MbCO and Mb crystal structures are small (rmsd < 0.2 Å), time-resolved x-ray scattering differences recorded over 8 decades of time from 100 ps to 10 ms are rich in structure, illustrating the sensitivity of this technique. A strong, negative-going feature in the SAXS region appears promptly and corresponds to a sudden > 22 Å3 volume expansion of the protein. The ensuing conformational relaxation causes the protein to contract to a volume ∼2 Å3 larger than MbCO within ∼10 ns. On the timescale for CO escape from the primary docking site, another change in the SAXS/WAXS fingerprint appears, demonstrating sensitivity to the location of the dissociated CO. Global analysis of the SAXS/WAXS patterns recovered time-independent scattering fingerprints for four intermediate states of Mb. These SAXS/WAXS fingerprints provide stringent constraints for putative models of conformational states and structural transitions between them. PMID:20406909

Protein structural dynamics in solution unveiled via 100-ps time-resolved x-ray scattering.

PubMed

Cho, Hyun Sun; Dashdorj, Naranbaatar; Schotte, Friedrich; Graber, Timothy; Henning, Robert; Anfinrud, Philip

2010-04-20

We have developed a time-resolved x-ray scattering diffractometer capable of probing structural dynamics of proteins in solution with 100-ps time resolution. This diffractometer, developed on the ID14B BioCARS (Consortium for Advanced Radiation Sources) beamline at the Advanced Photon Source, records x-ray scattering snapshots over a broad range of q spanning 0.02-2.5 A(-1), thereby providing simultaneous coverage of the small-angle x-ray scattering (SAXS) and wide-angle x-ray scattering (WAXS) regions. To demonstrate its capabilities, we have tracked structural changes in myoglobin as it undergoes a photolysis-induced transition from its carbon monoxy form (MbCO) to its deoxy form (Mb). Though the differences between the MbCO and Mb crystal structures are small (rmsd < 0.2 A), time-resolved x-ray scattering differences recorded over 8 decades of time from 100 ps to 10 ms are rich in structure, illustrating the sensitivity of this technique. A strong, negative-going feature in the SAXS region appears promptly and corresponds to a sudden > 22 A(3) volume expansion of the protein. The ensuing conformational relaxation causes the protein to contract to a volume approximately 2 A(3) larger than MbCO within approximately 10 ns. On the timescale for CO escape from the primary docking site, another change in the SAXS/WAXS fingerprint appears, demonstrating sensitivity to the location of the dissociated CO. Global analysis of the SAXS/WAXS patterns recovered time-independent scattering fingerprints for four intermediate states of Mb. These SAXS/WAXS fingerprints provide stringent constraints for putative models of conformational states and structural transitions between them.

Polymeric and Molecular Materials for Advanced Organic Electronics

DTIC Science & Technology

2014-10-20

x - ray reflectivity, grazing incidence x - ray scattering, cyclic voltam- metry...6). ix These materials are characterized by AFM, conducting AFM, XPS, x - ray reflectivity (XRR), standing wave x - ray reflectivity (SWXRR), x - ray ...radiation hard - ness measurements, and quantum chemical computation of dielectric constants. Remark- ably, for semiconductors as diverse

Transmission-geometry electrochemical cell for in-situ scattering and spectroscopy investigations

DOEpatents

Chupas, Peter J.; Chapman, Karena W.; Kurtz, Charles A.; Borkiewicz, Olaf J.; Wiaderek, Kamila Magdelena; Shyam, Badri

2015-05-05

The present invention relates to a test chamber that can be used to perform a variety of X-ray and neutron spectroscopy experiments including powder diffraction, small-angle scattering, X-ray absorption spectroscopy, and pair distribution functions, such chamber comprising a first electrode with an X-ray transparent window; a second electrode with an X-ray transparent window; a plurality of insulating gaskets providing a hermetic seal around the sample and preventing contact between said first and second electrodes; and an insulating housing into which the first electrode is secured.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

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

Boiko, M. E., E-mail: m.e.boiko@mail.ioffe.ru; Sharkov, M. D.; Boiko, A. M.

2013-12-15

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering

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

Eckert, Sebastian; Norell, Jesper; Miedema, Piter S.

Here, the femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort timescale.

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering

DOE PAGES

Eckert, Sebastian; Norell, Jesper; Miedema, Piter S.; ...

2017-04-04

Here, the femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort timescale.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

NASA Astrophysics Data System (ADS)

Boiko, M. E.; Sharkov, M. D.; Boiko, A. M.; Bobyl, A. V.

2013-12-01

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

SMALL ANGLE SCATTERING OF X-RAYS BY PLASTICALLY DEFORMED SINGLE CRYSTALS

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

Robinson, W.H.; Smoluchowski, R.

1959-05-01

The small-angle scattering of x rays from single crystals of magnesium plastically deformed by simple shear was measured in the angular range of 4' to 5 deg . The crystals were subjected to both unidirectional and cyclic shear stresses applied along the STAl 1 2-bar 0! direction. Thin slices of the deformed single crystals were prepared using strainfree cutting and polishing techniques. The thin slices had orientations such that the slip direction was either parallel or perpendicular to the incident x-ray beam in order to observe any anisotropy in the scattering that might be due to dislocations. It was foundmore » that those samples which contained deformation twins within the irradiated volume produced rather large scattered intensity. This scattered intensity is interpreted as being due to double Bragg scattering. The scattered intensity from other specimens was attributed to surface scattering. No evidence for small angle scattering by dislocations was found. (auth)« less

Scattered radiation doses absorbed by technicians at different distances from X-ray exposure: Experiments on prosthesis.

PubMed

Chiang, Hsien-Wen; Liu, Ya-Ling; Chen, Tou-Rong; Chen, Chun-Lon; Chiang, Hsien-Jen; Chao, Shin-Yu

2015-01-01

This work aimed to investigate the spatial distribution of scattered radiation doses induced by exposure to the portable X-ray, the C-arm machine, and to simulate the radiologist without a shield of lead clothing, radiation doses absorbed by medical staff at 2 m from the central exposure point. With the adoption of the Rando Phantom, several frequently X-rayed body parts were exposed to X-ray radiation, and the scattered radiation doses were measured by ionization chamber dosimeters at various angles from the patient. Assuming that the central point of the X-ray was located at the belly button, five detection points were distributed in the operation room at 1 m above the ground and 1-2 m from the central point horizontally. The radiation dose measured at point B was the lowest, and the scattered radiation dose absorbed by the prosthesis from the X-ray's vertical projection was 0.07 ±0.03 μGy, which was less than the background radiation levels. The Fluke biomedical model 660-5DE (400 cc) and 660-3DE (4 cc) ion chambers were used to detect air dose at a distance of approximately two meters from the central point. The AP projection radiation doses at point B was the lowest (0.07±0.03 μGy) and the radiation doses at point D was the highest (0.26±0.08 μGy) .Only taking the vertical projection into account, the radiation doses at point B was the lowest (0.52 μGy), and the radiation doses at point E was the highest (4 μGy).The PA projection radiation at point B was the lowest (0.36 μGy) and the radiation doses at point E was the highest(2.77 μGy), occupying 10-32% of the maximum doses. The maximum dose in five directions was nine times to the minimum dose. When the PX and the C-arm machine were used, the radiation doses at a distance of 2 m were attenuated to the background radiation level. The radiologist without a lead shield should stand at point B of patient's feet. Accordingly, teaching materials on radiation safety for radiological interns and clinical technicians were formulated.

Contribution of parsec-scale material on to the polarized X-ray spectrum of type 1 Seyfert galaxies

NASA Astrophysics Data System (ADS)

Marin, F.; Dovčiak, M.; Kammoun, E. S.

2018-07-01

Type 1 radio-quiet active galactic nuclei (AGN) are seen from the polar direction and offer a direct view of their central X-ray engine. If most of X-ray photons have travelled from the primary source to the observer with minimum light-matter interaction, a fraction of radiation is emitted at different directions and is reprocessed by the parsec-scale equatorial circumnuclear region or the polar outflows. It is still unclear how much the polarization expected from type 1 AGN is affected by radiation that have scattered on the distant AGN components. In this paper, we examine the contribution of remote material on to the polarized X-ray spectrum of type 1 Seyfert galaxies (Seyfert-1s) using radiative transfer Monte Carlo codes. We find that the observed X-ray polarization strongly depends on the initial polarization emerging from the disc-corona system. For unpolarized and parallelly polarized photons (parallel to the disc), the contribution is negligible below 3 keV and tends to increase the polarization degree by up to one percentage points at higher energies, smoothing out the energy-dependent variations of the polarization angle. For perpendicularly polarized corona photons, the addition of the circumnuclear scattered (parallel) component adds to the polarization above 10 keV, decreases polarization below 10 keV and shifts the expected 90° rotation of the polarization angle to lower energies. In conclusion, we found that simulations of Seyfert-1s that do not account for reprocessing on the parsec-scale equatorial and polar material are under- or overestimating the X-ray polarization by 0.1-1 percentage points.

Contribution of parsec-scale material onto the polarized X-ray spectrum of type-1 Seyfert galaxies

NASA Astrophysics Data System (ADS)

Marin, F.; Dovčiak, M.; Kammoun, E. S.

2018-04-01

Type-1 radio-quiet active galactic nuclei (AGN) are seen from the polar direction and offer a direct view of their central X-ray engine. If most of X-ray photons have traveled from the primary source to the observer with minimum light-matter interaction, a fraction of radiation is emitted at different directions and is reprocessed by the parsec-scale equatorial circumnuclear region or the polar outflows. It is still unclear how much the polarization expected from type-1 AGN is affected by radiation that have scattered on the distant AGN components. In this paper, we examine the contribution of remote material onto the polarized X-ray spectrum of type-1 Seyfert galaxies using radiative transfer Monte Carlo codes. We find that the observed X-ray polarization strongly depends on the initial polarization emerging from the disk-corona system. For unpolarized and parallelly polarized photons (parallel to the disk), the contribution is negligible below 3 keV and tends to increase the polarization degree by up to one percentage points at higher energies, smoothing out the energy-dependent variations of the polarization angle. For perpendicularly polarized corona photons, the addition of the circumnuclear scattered (parallel) component adds to the polarization above 10keV, decreases polarization below 10 keV and shifts the expected 90° rotation of the polarization angle to lower energies. In conclusion, we found that simulations of Seyfert-1s that do not account for reprocessing on the parsec-scale equatorial and polar material are under- or over-estimating the X-ray polarization by 0.1 - 1 percentage points.

X-Ray Form Factor, Attenuation and Scattering Tables

National Institute of Standards and Technology Data Gateway

SRD 66 X-Ray Form Factor, Attenuation and Scattering Tables (Web, free access)   This database collects tables and graphs of the form factors, the photoabsorption cross section, and the total attenuation coefficient for any element (Z <= 92).

Incoherent Diffractive Imaging via Intensity Correlations of Hard X Rays

NASA Astrophysics Data System (ADS)

Classen, Anton; Ayyer, Kartik; Chapman, Henry N.; Röhlsberger, Ralf; von Zanthier, Joachim

2017-08-01

Established x-ray diffraction methods allow for high-resolution structure determination of crystals, crystallized protein structures, or even single molecules. While these techniques rely on coherent scattering, incoherent processes like fluorescence emission—often the predominant scattering mechanism—are generally considered detrimental for imaging applications. Here, we show that intensity correlations of incoherently scattered x-ray radiation can be used to image the full 3D arrangement of the scattering atoms with significantly higher resolution compared to conventional coherent diffraction imaging and crystallography, including additional three-dimensional information in Fourier space for a single sample orientation. We present a number of properties of incoherent diffractive imaging that are conceptually superior to those of coherent methods.

WE-DE-207B-12: Scatter Correction for Dedicated Cone Beam Breast CT Based On a Forward Projection Model

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

Shi, L; Zhu, L; Vedantham, S

2016-06-15

Purpose: The image quality of dedicated cone-beam breast CT (CBBCT) is fundamentally limited by substantial x-ray scatter contamination, resulting in cupping artifacts and contrast-loss in reconstructed images. Such effects obscure the visibility of soft-tissue lesions and calcifications, which hinders breast cancer detection and diagnosis. In this work, we propose to suppress x-ray scatter in CBBCT images using a deterministic forward projection model. Method: We first use the 1st-pass FDK-reconstructed CBBCT images to segment fibroglandular and adipose tissue. Attenuation coefficients are assigned to the two tissues based on the x-ray spectrum used for imaging acquisition, and is forward projected to simulatemore » scatter-free primary projections. We estimate the scatter by subtracting the simulated primary projection from the measured projection, and then the resultant scatter map is further refined by a Fourier-domain fitting algorithm after discarding untrusted scatter information. The final scatter estimate is subtracted from the measured projection for effective scatter correction. In our implementation, the proposed scatter correction takes 0.5 seconds for each projection. The method was evaluated using the overall image spatial non-uniformity (SNU) metric and the contrast-to-noise ratio (CNR) with 5 clinical datasets of BI-RADS 4/5 subjects. Results: For the 5 clinical datasets, our method reduced the SNU from 7.79% to 1.68% in coronal view and from 6.71% to 3.20% in sagittal view. The average CNR is improved by a factor of 1.38 in coronal view and 1.26 in sagittal view. Conclusion: The proposed scatter correction approach requires no additional scans or prior images and uses a deterministic model for efficient calculation. Evaluation with clinical datasets demonstrates the feasibility and stability of the method. These features are attractive for clinical CBBCT and make our method distinct from other approaches. Supported partly by NIH R21EB019597, R21CA134128 and R01CA195512.The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.« less

Quantitative X-ray mapping, scatter diagrams and the generation of correction maps to obtain more information about your material

NASA Astrophysics Data System (ADS)

Wuhrer, R.; Moran, K.

2014-03-01

Quantitative X-ray mapping with silicon drift detectors and multi-EDS detector systems have become an invaluable analysis technique and one of the most useful methods of X-ray microanalysis today. The time to perform an X-ray map has reduced considerably with the ability to map minor and trace elements very accurately due to the larger detector area and higher count rate detectors. Live X-ray imaging can now be performed with a significant amount of data collected in a matter of minutes. A great deal of information can be obtained from X-ray maps. This includes; elemental relationship or scatter diagram creation, elemental ratio mapping, chemical phase mapping (CPM) and quantitative X-ray maps. In obtaining quantitative x-ray maps, we are able to easily generate atomic number (Z), absorption (A), fluorescence (F), theoretical back scatter coefficient (η), and quantitative total maps from each pixel in the image. This allows us to generate an image corresponding to each factor (for each element present). These images allow the user to predict and verify where they are likely to have problems in our images, and are especially helpful to look at possible interface artefacts. The post-processing techniques to improve the quantitation of X-ray map data and the development of post processing techniques for improved characterisation are covered in this paper.

Small-angle x-ray scattering investigations of extrudates

NASA Astrophysics Data System (ADS)

Pikus, Stanislaw; Jamroz, Jerzy

1997-02-01

The small-angle X-ray scattering investigations of the extrudes are presented. The investigations of the different samples of starch by means of the SAXS indicate the new possibilities for using this method for extrudates examination. Results obtained by SAXS method of close dependance between intensity SAXS scattering and characteristic parameters of the extrudates were shown.

A Monte Carlo study of the energy spectra and transmission characteristics of scattered radiation from x-ray computed tomography.

PubMed

Platten, David John

2014-06-01

Existing data used to calculate the barrier transmission of scattered radiation from computed tomography (CT) are based on primary beam CT energy spectra. This study uses the EGSnrc Monte Carlo system and Epp user code to determine the energy spectra of CT scatter from four different primary CT beams passing through an ICRP 110 male reference phantom. Each scatter spectrum was used as a broad-beam x-ray source in transmission simulations through seventeen thicknesses of lead (0.00-3.50 mm). A fit of transmission data to lead thickness was performed to obtain α, β and γ parameters for each spectrum. The mean energy of the scatter spectra were up to 12.3 keV lower than that of the primary spectrum. For 120 kVp scatter beams the transmission through lead was at least 50% less than predicted by existing data for thicknesses of 1.5 mm and greater; at least 30% less transmission was seen for 140 kVp scatter beams. This work has shown that the mean energy and half-value layer of CT scatter spectra are lower than those of the corresponding primary beam. The transmission of CT scatter radiation through lead is lower than that calculated with currently available data. Using the data from this work will result in less lead shielding being required for CT scanner installations.

Experimental evidences for molecular origin of low-Q peak in neutron/x-ray scattering of 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ionic liquids

NASA Astrophysics Data System (ADS)

Fujii, Kenta; Kanzaki, Ryo; Takamuku, Toshiyuki; Kameda, Yasuo; Kohara, Shinji; Kanakubo, Mitsuhiro; Shibayama, Mitsuhiro; Ishiguro, Shin-ichi; Umebayashi, Yasuhiro

2011-12-01

Short- and long-range liquid structures of [CnmIm+][TFSA-] with n = 2, 4, 6, 8, 10, and 12 have been studied by high-energy x-ray diffraction (HEXRD) and small-angle neutron scattering (SANS) experiments with the aid of MD simulations. Observed x-ray structure factor, S(Q), for the ionic liquids with the alkyl-chain length n > 6 exhibited a characteristic peak in the low-Q range of 0.2-0.4 Å -1, indicating the heterogeneity of their ionic liquids. SANS profiles IH(Q) and ID(Q) for the normal and the alkyl group deuterated ionic liquids, respectively, showed significant peaks for n = 10 and 12 without no form factor component for large spherical or spheroidal aggregates like micelles in solution. The peaks for n = 10 and 12 evidently disappeared in the difference SANS profiles ΔI(Q) [=ID(Q) - IH(Q)], although that for n = 12 slightly remained. This suggests that the long-range correlations originated from the alkyl groups hardly contribute to the low-Q peak intensity in SANS. To reveal molecular origin of the low-Q peak, we introduce here a new function; x-ray structure factor intensity at a given Q as a function of r, SQpeak(r). The SQpeak(r) function suggests that the observed low-Q peak intensity depending on n is originated from liquid structures at two r-region of 5-8 and 8-15 Å for all ionic liquids examined except for n = 12. Atomistic MD simulations are consistent with the HEXRD and SANS experiments, and then we discussed the relationship between both variations of low-Q peak and real-space structure with lengthening the alkyl group of the CnmIm.

Looking for Dust-Scattering Light Echoes

NASA Astrophysics Data System (ADS)

Mills, Brianna; Heinz, Sebastian; Corrales, Lia

2018-01-01

Galactic X-ray transient sources such as neutron stars or black holes sometimes undergo an outburst in X-rays. Ring structures have been observed around three such sources, produced by the X-ray photons being scattered by interstellar dust grains along our line of sight. These dust-scattering light echoes have proven to be a useful tool for measuring and constraining Galactic distances, mapping the dust structure of the Milky Way, and determining the dust composition in the clouds producing the echo. Detectable light echoes require a sufficient quantity of dust along our line of sight, as well as bright, short-lived Galactic X-ray flares. Using data from the Monitor of All-Sky X-ray Image (MAXI) on-board the International Space Station, we ran a peak finding algorithm in Python to look for characteristic flare events. Each flare was characterized by its fluence, the integrated flux of the flare over time. We measured the distribution of flare fluences to show how many observably bright flares were recorded by MAXI. This work provides a parent set for dust echo searches in archival X-ray data and will inform observing strategies with current and future X-ray missions such as Athena and Lynx.

Hard-X-ray dark-field imaging using a grating interferometer.

PubMed

Pfeiffer, F; Bech, M; Bunk, O; Kraft, P; Eikenberry, E F; Brönnimann, Ch; Grünzweig, C; David, C

2008-02-01

Imaging with visible light today uses numerous contrast mechanisms, including bright- and dark-field contrast, phase-contrast schemes and confocal and fluorescence-based methods. X-ray imaging, on the other hand, has only recently seen the development of an analogous variety of contrast modalities. Although X-ray phase-contrast imaging could successfully be implemented at a relatively early stage with several techniques, dark-field imaging, or more generally scattering-based imaging, with hard X-rays and good signal-to-noise ratio, in practice still remains a challenging task even at highly brilliant synchrotron sources. In this letter, we report a new approach on the basis of a grating interferometer that can efficiently yield dark-field scatter images of high quality, even with conventional X-ray tube sources. Because the image contrast is formed through the mechanism of small-angle scattering, it provides complementary and otherwise inaccessible structural information about the specimen at the micrometre and submicrometre length scale. Our approach is fully compatible with conventional transmission radiography and a recently developed hard-X-ray phase-contrast imaging scheme. Applications to X-ray medical imaging, industrial non-destructive testing and security screening are discussed.

X-ray Intermolecular Structure Factor (XISF): separation of intra- and intermolecular interactions from total X-ray scattering data

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

Mou, Q.; Benmore, C. J.; Yarger, J. L.

2015-06-01

XISF is a MATLAB program developed to separate intermolecular structure factors from total X-ray scattering structure factors for molecular liquids and amorphous solids. The program is built on a trust-region-reflective optimization routine with the r.m.s. deviations of atoms physically constrained. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.

X-ray Intermolecular Structure Factor ( XISF ): separation of intra- and intermolecular interactions from total X-ray scattering data

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

Mou, Q.; Benmore, C. J.; Yarger, J. L.

2015-05-09

XISFis a MATLAB program developed to separate intermolecular structure factors from total X-ray scattering structure factors for molecular liquids and amorphous solids. The program is built on a trust-region-reflective optimization routine with the r.m.s. deviations of atoms physically constrained.XISFhas been optimized for performance and can separate intermolecular structure factors of complex molecules.

SU-F-I-53: Coded Aperture Coherent Scatter Spectral Imaging of the Breast: A Monte Carlo Evaluation of Absorbed Dose

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

Morris, R; Lakshmanan, M; Fong, G

Purpose: Coherent scatter based imaging has shown improved contrast and molecular specificity over conventional digital mammography however the biological risks have not been quantified due to a lack of accurate information on absorbed dose. This study intends to characterize the dose distribution and average glandular dose from coded aperture coherent scatter spectral imaging of the breast. The dose deposited in the breast from this new diagnostic imaging modality has not yet been quantitatively evaluated. Here, various digitized anthropomorphic phantoms are tested in a Monte Carlo simulation to evaluate the absorbed dose distribution and average glandular dose using clinically feasible scanmore » protocols. Methods: Geant4 Monte Carlo radiation transport simulation software is used to replicate the coded aperture coherent scatter spectral imaging system. Energy sensitive, photon counting detectors are used to characterize the x-ray beam spectra for various imaging protocols. This input spectra is cross-validated with the results from XSPECT, a commercially available application that yields x-ray tube specific spectra for the operating parameters employed. XSPECT is also used to determine the appropriate number of photons emitted per mAs of tube current at a given kVp tube potential. With the implementation of the XCAT digital anthropomorphic breast phantom library, a variety of breast sizes with differing anatomical structure are evaluated. Simulations were performed with and without compression of the breast for dose comparison. Results: Through the Monte Carlo evaluation of a diverse population of breast types imaged under real-world scan conditions, a clinically relevant average glandular dose for this new imaging modality is extrapolated. Conclusion: With access to the physical coherent scatter imaging system used in the simulation, the results of this Monte Carlo study may be used to directly influence the future development of the modality to keep breast dose to a minimum while still maintaining clinically viable image quality.« less

Cone beam x-ray luminescence computed tomography: a feasibility study.

PubMed

Chen, Dongmei; Zhu, Shouping; Yi, Huangjian; Zhang, Xianghan; Chen, Duofang; Liang, Jimin; Tian, Jie

2013-03-01

The appearance of x-ray luminescence computed tomography (XLCT) opens new possibilities to perform molecular imaging by x ray. In the previous XLCT system, the sample was irradiated by a sequence of narrow x-ray beams and the x-ray luminescence was measured by a highly sensitive charge coupled device (CCD) camera. This resulted in a relatively long sampling time and relatively low utilization of the x-ray beam. In this paper, a novel cone beam x-ray luminescence computed tomography strategy is proposed, which can fully utilize the x-ray dose and shorten the scanning time. The imaging model and reconstruction method are described. The validity of the imaging strategy has been studied in this paper. In the cone beam XLCT system, the cone beam x ray was adopted to illuminate the sample and a highly sensitive CCD camera was utilized to acquire luminescent photons emitted from the sample. Photons scattering in biological tissues makes it an ill-posed problem to reconstruct the 3D distribution of the x-ray luminescent sample in the cone beam XLCT. In order to overcome this issue, the authors used the diffusion approximation model to describe the photon propagation in tissues, and employed the sparse regularization method for reconstruction. An incomplete variables truncated conjugate gradient method and permissible region strategy were used for reconstruction. Meanwhile, traditional x-ray CT imaging could also be performed in this system. The x-ray attenuation effect has been considered in their imaging model, which is helpful in improving the reconstruction accuracy. First, simulation experiments with cylinder phantoms were carried out to illustrate the validity of the proposed compensated method. The experimental results showed that the location error of the compensated algorithm was smaller than that of the uncompensated method. The permissible region strategy was applied and reduced the reconstruction error to less than 2 mm. The robustness and stability were then evaluated from different view numbers, different regularization parameters, different measurement noise levels, and optical parameters mismatch. The reconstruction results showed that the settings had a small effect on the reconstruction. The nonhomogeneous phantom simulation was also carried out to simulate a more complex experimental situation and evaluated their proposed method. Second, the physical cylinder phantom experiments further showed similar results in their prototype XLCT system. With the discussion of the above experiments, it was shown that the proposed method is feasible to the general case and actual experiments. Utilizing numerical simulation and physical experiments, the authors demonstrated the validity of the new cone beam XLCT method. Furthermore, compared with the previous narrow beam XLCT, the cone beam XLCT could more fully utilize the x-ray dose and the scanning time would be shortened greatly. The study of both simulation experiments and physical phantom experiments indicated that the proposed method was feasible to the general case and actual experiments.

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

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

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

2010-07-28

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

Feasibility study of generating ultra-high harmonic radiation with a single stage echo-enabled harmonic generation scheme

NASA Astrophysics Data System (ADS)

Zhou, Kaishang; Feng, Chao; Wang, Dong

2016-10-01

The echo enabled harmonic generation (EEHG) scheme holds the ability for the generation of fully coherent soft x-ray free-electron laser (FEL) pulses directly from external UV seeding sources. In this paper, we study the feasibility of using a single stage EEHG to generate coherent radiation in the "water window" and beyond. Using the high-order operating modes of the EEHG scheme, intensive numerical simulations have been performed considering various three-dimensional effects. The simulation results demonstrated that coherent soft x-ray radiation at 150th harmonic (1.77 nm) of the seed can be produced by a single stage EEHG. The decreasing of the final bunching factor at the desired harmonic caused by intra beam scattering (IBS) effect has also been analyzed.

Time-resolved x-ray imaging of a laser-induced nanoplasma and its neutral residuals

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

Fluckiger, L.; Rupp, D.; Adolph, M.

The evolution of individual, large gas-phase xenon clusters, turned into a nanoplasma by a high power infrared laser pulse, is tracked from femtoseconds up to nanoseconds after laser excitation via coherent diffractive imaging, using ultra-short soft x-ray free electron laser pulses. A decline of scattering signal at high detection angles with increasing time delay indicates a softening of the cluster surface. Here we demonstrate, for the first time a representative speckle pattern of a new stage of cluster expansion for xenon clusters after a nanosecond irradiation. The analysis of the measured average speckle size and the envelope of the intensitymore » distribution reveals a mean cluster size and length scale of internal density fluctuations. Furthermore, the measured diffraction patterns were reproduced by scattering simulations which assumed that the cluster expands with pronounced internal density fluctuations hundreds of picoseconds after excitation.« less

Solution x-ray scattering and structure formation in protein dynamics

NASA Astrophysics Data System (ADS)

Nasedkin, Alexandr; Davidsson, Jan; Niemi, Antti J.; Peng, Xubiao

2017-12-01

We propose a computationally effective approach that builds on Landau mean-field theory in combination with modern nonequilibrium statistical mechanics to model and interpret protein dynamics and structure formation in small- to wide-angle x-ray scattering (S/WAXS) experiments. We develop the methodology by analyzing experimental data in the case of Engrailed homeodomain protein as an example. We demonstrate how to interpret S/WAXS data qualitatively with a good precision and over an extended temperature range. We explain experimental observations in terms of protein phase structure, and we make predictions for future experiments and for how to analyze data at different ambient temperature values. We conclude that the approach we propose has the potential to become a highly accurate, computationally effective, and predictive tool for analyzing S/WAXS data. For this, we compare our results with those obtained previously in an all-atom molecular dynamics simulation.

Time-resolved x-ray imaging of a laser-induced nanoplasma and its neutral residuals

DOE PAGES

Fluckiger, L.; Rupp, D.; Adolph, M.; ...

2016-04-13

The evolution of individual, large gas-phase xenon clusters, turned into a nanoplasma by a high power infrared laser pulse, is tracked from femtoseconds up to nanoseconds after laser excitation via coherent diffractive imaging, using ultra-short soft x-ray free electron laser pulses. A decline of scattering signal at high detection angles with increasing time delay indicates a softening of the cluster surface. Here we demonstrate, for the first time a representative speckle pattern of a new stage of cluster expansion for xenon clusters after a nanosecond irradiation. The analysis of the measured average speckle size and the envelope of the intensitymore » distribution reveals a mean cluster size and length scale of internal density fluctuations. Furthermore, the measured diffraction patterns were reproduced by scattering simulations which assumed that the cluster expands with pronounced internal density fluctuations hundreds of picoseconds after excitation.« less

X-ray Emission Line Anisotropy Effects on the Isoelectronic Temperature Measurement Method

NASA Astrophysics Data System (ADS)

Liedahl, Duane; Barrios, Maria; Brown, Greg; Foord, Mark; Gray, William; Hansen, Stephanie; Heeter, Robert; Jarrott, Leonard; Mauche, Christopher; Moody, John; Schneider, Marilyn; Widmann, Klaus

2016-10-01

Measurements of the ratio of analogous emission lines from isoelectronic ions of two elements form the basis of the isoelectronic method of inferring electron temperatures in laser-produced plasmas, with the expectation that atomic modeling errors cancel to first order. Helium-like ions are a common choice in many experiments. Obtaining sufficiently bright signals often requires sample sizes with non-trivial line optical depths. For lines with small destruction probabilities per scatter, such as the 1s2p-1s2 He-like resonance line, repeated scattering can cause a marked angular dependence in the escaping radiation. Isoelectronic lines from near-Z equimolar dopants have similar optical depths and similar angular variations, which leads to a near angular-invariance for their line ratios. Using Monte Carlo simulations, we show that possible ambiguities associated with anisotropy in deriving electron temperatures from X-ray line ratios are minimized by exploiting this isoelectronic invariance.

Symmetry and charge order in Fe2OBO3 studied through polarized resonant x-ray diffraction

NASA Astrophysics Data System (ADS)

Bland, S. R.; Angst, M.; Adiga, S.; Scagnoli, V.; Johnson, R. D.; Herrero-Martín, J.; Hatton, P. D.

2010-09-01

Bond valence sum calculations have previously suggested that iron oxyborate exhibits charge order of the Fe ions with integer 2+/3+ valence states. Meanwhile transition metal oxides typically show much smaller, fractional charge disproportionations. Using resonant x-ray diffraction at the iron K edge, we find resonant features which are much larger than those ordinarily observed in charge ordered oxides. Simulations were subsequently performed using a cluster-based, monoelectronic code. The nanoscale domain structure prevents precise fitting; nevertheless the simulations confirm the diagonal charge order symmetry, as well as the unusually large charge disproportionation. We have demonstrated the conversion of linearly to nonlinearly polarized light and vice versa through full polarization analysis. Simulations show that this effect principally results from interference between the isotropic and anisotropic scattering terms. This mechanism is likely to account for similar observations in alternative systems.

Simulations of single-particle imaging of hydrated proteins with x-ray free-electron lasers

NASA Astrophysics Data System (ADS)

Fortmann-Grote, C.; Bielecki, J.; Jurek, Z.; Santra, R.; Ziaja-Motyka, B.; Mancuso, A. P.

2017-08-01

We employ start-to-end simulations to model coherent diffractive imaging of single biomolecules using x-ray free electron lasers. This technique is expected to yield new structural information about biologically relevant macromolecules thanks to the ability to study the isolated sample in its natural environment as opposed to crystallized or cryogenic samples. The effect of the solvent on the diffraction pattern and interpretability of the data is an open question. We present first results of calculations where the solvent is taken into account explicitly. They were performed with a molecular dynamics scheme for a sample consisting of a protein and a hydration layer of varying thickness. Through R-factor analysis of the simulated diffraction patterns from hydrated samples, we show that the scattering background from realistic hydration layers of up to 3 Å thickness presents no obstacle for the resolution of molecular structures at the sub-nm level.

Difference structures from time-resolved small-angle and wide-angle x-ray scattering

NASA Astrophysics Data System (ADS)

Nepal, Prakash; Saldin, D. K.

2018-05-01

Time-resolved small-angle x-ray scattering/wide-angle x-ray scattering (SAXS/WAXS) is capable of recovering difference structures directly from difference SAXS/WAXS curves. It does so by means of the theory described here because the structural changes in pump-probe detection in a typical time-resolved experiment are generally small enough to be confined to a single residue or group in close proximity which is identified by a method akin to the difference Fourier method of time-resolved crystallography. If it is assumed, as is usual with time-resolved structures, that the moved atoms lie within the residue, the 100-fold reduction in the search space (assuming a typical protein has about 100 residues) allows the exaction of the structure by a simulated annealing algorithm with a huge reduction in computing time and leads to a greater resolution by varying the positions of atoms only within that residue. This reduction in the number of potential moved atoms allows us to identify the actual motions of the individual atoms. In the case of a crystal, time-resolved calculations are normally performed using the difference Fourier method, which is, of course, not directly applicable to SAXS/WAXS. The method developed in this paper may be thought of as a substitute for that method which allows SAXS/WAXS (and hence disordered molecules) to also be used for time-resolved structural work.

Free jet micromixer to study fast chemical reactions by small angle X-ray scattering.

PubMed

Marmiroli, Benedetta; Grenci, Gianluca; Cacho-Nerin, Fernando; Sartori, Barbara; Ferrari, Enrico; Laggner, Peter; Businaro, Luca; Amenitsch, Heinz

2009-07-21

We present the design, fabrication process, and the first test results of a high aspect ratio micromixer combined with a free jet for under 100 micros time resolved studies of chemical reactions. The whole system has been optimized for synchrotron small angle X-ray scattering (SAXS) experiments. These studies are of particular interest to understand the early stages of chemical reactions, such as the kinetics of nanoparticle formation. The mixer is based on hydrodynamic focusing and works in the laminar regime. The use of a free jet overcomes the fouling of the channels and simultaneously circumvents background scattering from the walls. The geometrical parameters of the device have been optimized using finite element simulations, resulting in smallest features with radius <1 microm, and a channel depth of 60 microm, thus leading to an aspect ratio >60. To achieve the desired dimensions deep X-ray lithography (DXRL) has been employed. The device has been tested. First the focusing effect has been visualized using fluorescein. Then the evolution and stability of the jet, which exits the mixer nozzle at 13 m s(-1), have been characterized. Finally SAXS measurements have been conducted of the formation of calcium carbonate from calcium chloride and sodium carbonate. The fastest measurement is 75 micros after the beginning of the mixing of the reagents. The nanostructural evolution of chemical reactions is clearly discernible.

Irreversible transformation of ferromagnetic ordered stripe domains in single-shot infrared-pump/resonant-x-ray-scattering-probe experiments

NASA Astrophysics Data System (ADS)

Bergeard, Nicolas; Schaffert, Stefan; López-Flores, Víctor; Jaouen, Nicolas; Geilhufe, Jan; Günther, Christian M.; Schneider, Michael; Graves, Catherine; Wang, Tianhan; Wu, Benny; Scherz, Andreas; Baumier, Cédric; Delaunay, Renaud; Fortuna, Franck; Tortarolo, Marina; Tudu, Bharati; Krupin, Oleg; Minitti, Michael P.; Robinson, Joe; Schlotter, William F.; Turner, Joshua J.; Lüning, Jan; Eisebitt, Stefan; Boeglin, Christine

2015-02-01

The evolution of a magnetic domain structure upon excitation by an intense, femtosecond infrared (IR) laser pulse has been investigated using single-shot based time-resolved resonant x-ray scattering at the x-ray free electron laser LCLS. A well-ordered stripe domain pattern as present in a thin CoPd alloy film has been used as a prototype magnetic domain structure for this study. The fluence of the IR laser pump pulse was sufficient to lead to an almost complete quenching of the magnetization within the ultrafast demagnetization process taking place within the first few hundreds of femtoseconds following the IR laser pump pulse excitation. On longer time scales this excitation gave rise to subsequent irreversible transformations of the magnetic domain structure. Under our specific experimental conditions, it took about 2 ns before the magnetization started to recover. After about 5 ns the previously ordered stripe domain structure had evolved into a disordered labyrinth domain structure. Surprisingly, we observe after about 7 ns the occurrence of a partially ordered stripe domain structure reoriented into a novel direction. It is this domain structure in which the sample's magnetization stabilizes as revealed by scattering patterns recorded long after the initial pump-probe cycle. Using micromagnetic simulations we can explain this observation based on changes of the magnetic anisotropy going along with heat dissipation in the film.

Simulation and optimization of the SIRIUS IPE soft x-ray beamline

NASA Astrophysics Data System (ADS)

Meyer, Bernd C.; Rocha, Tulio C. R.; Luiz, Sergio A. L.; C. Pinto, Artur; Westfahl, Harry

2017-08-01

The soft X-ray beamline IPE is one of the first phase SIRIUS beamlines at the LNLS, Brazil. Divided into two branches, IPE is designed to perform ambient pressure X-ray photo-electron spectroscopy (AP-XPS) and high resolution resonant inelastic X-ray scattering (RIXS) for samples in operando/environmental conditions inside cells and liquid jets. The aim is to maximize the photon flux in the energy range 200-1400 eV generated by an elliptically polarizing undulator source (EPU) and focus it to a 1 μm vertical spot size at the RIXS station and 10 μm at the AP-XPS station. In order to achieve the required resolving power (40.000 at 930 eV) for RIXS both the dispersion properties of the plane grating monochromator (PGM) and the thermal deformation of the optical elements need special attention. The grating parameters were optimized with the REFLEC code to maximize the efficiency at the required resolution. Thermal deformation of the PGM plane mirror limits the possible range of cff parameters depending of the photon energy used. Hence, resolution of the PGM and thermal deformation effects define the boundary conditions of the optical concept and the simulations of the IPE beamline. We compare simulations performed by geometrical ray-tracing (SHADOW) and wave front propagation (SRW) and show that wave front diffraction effects (apertures, optical surface error profiles) has a small effect on the beam spot size and shape.

Perils at the heart of the Milky Way: Systematic effects for studying low-luminosity accretion onto Sgr A*

NASA Astrophysics Data System (ADS)

Corrales, Lia; Mon, Brayden; Haggard, Daryl; Baganoff, Frederick K.; Garmire, Gordon; Degenaar, Nathalie; Reynolds, Mark

2017-08-01

The supermassive black hole at the center of our galaxy, Sgr A*, is surprisingly under-luminous. This problem has motivated a host of theoretical models to explain low-level radiatively inefficient accretion flows onto compact objects. We discuss how the Galactic Center sight line, which is optically thick to the scattering of soft X-rays (tau ~ 5), affects high resolution studies of the accretion flow around Sgr A*. X-ray light from compact objects in the dense GC environment is scattered by foreground dust, producing scattering echoes that are time delayed relative to the X-ray source's light curve. We discuss the scattering halo of SWIFT J174540.7-290015, which underwent the brightest X-ray outburst within 30’' of Sgr A*. Preliminary fits to the scattering halo suggest that a small amount of foreground dust, within 250 pc of the GC, affects the X-ray surface brightness profile within 10’' of any GC point source. The associated time delay is on the order of several hours, which is important for understanding the quiescent accretion flow of Sgr A*. We take advantage of the Chandra Galactic Center XVP dataset to explore the effect of the interstellar medium on the inferred characteristics of Sgr A*.

X-ray echo spectroscopy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Shvyd'ko, Yuri V.

2016-09-01

X-ray echo spectroscopy, a counterpart of neutron spin-echo, was recently introduced [1] to overcome limitations in spectral resolution and weak signals of the traditional inelastic x-ray scattering (IXS) probes. An image of a point-like x-ray source is defocused by a dispersing system comprised of asymmetrically cut specially arranged Bragg diffracting crystals. The defocused image is refocused into a point (echo) in a time-reversal dispersing system. If the defocused beam is inelastically scattered from a sample, the echo signal acquires a spatial distribution, which is a map of the inelastic scattering spectrum. The spectral resolution of the echo spectroscopy does not rely on the monochromaticity of the x-rays, ensuring strong signals along with a very high spectral resolution. Particular schemes of x-ray echo spectrometers for 0.1-meV and 0.02-meV ultra-high-resolution IXS applications (resolving power > 10^8) with broadband 5-13 meV dispersing systems will be presented featuring more than 1000-fold signal enhancement. The technique is general, applicable in different photon frequency domains. [1.] Yu. Shvyd'ko, Phys. Rev. Lett. 116, accepted (2016), arXiv:1511.01526.

Bringing diffuse X-ray scattering into focus

DOE PAGES

Wall, Michael E.; Wolff, Alexander M.; Fraser, James S.

2018-02-16

X-ray crystallography is experiencing a renaissance as a method for probing the protein conformational ensemble. The inherent limitations of Bragg analysis, however, which only reveals the mean structure, have given way to a surge in interest in diffuse scattering, which is caused by structure variations. Diffuse scattering is present in all macromolecular crystallography experiments. Recent studies are shedding light on the origins of diffuse scattering in protein crystallography, and provide clues for leveraging diffuse scattering to model protein motions with atomic detail.

Bringing diffuse X-ray scattering into focus

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

Wall, Michael E.; Wolff, Alexander M.; Fraser, James S.

X-ray crystallography is experiencing a renaissance as a method for probing the protein conformational ensemble. The inherent limitations of Bragg analysis, however, which only reveals the mean structure, have given way to a surge in interest in diffuse scattering, which is caused by structure variations. Diffuse scattering is present in all macromolecular crystallography experiments. Recent studies are shedding light on the origins of diffuse scattering in protein crystallography, and provide clues for leveraging diffuse scattering to model protein motions with atomic detail.

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

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

Ganezer, K; Krmar, M; Cvejic, Z

2015-06-15

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

Erratum: Creation of X-Ray Transparency of Matter by Stimulated Elastic Forward Scattering [Phys. Rev. Lett. 115 , 107402 (2015)

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

Stöhr, J.; Scherz, A.

X-ray absorption by matter has long been described by the famous Beer-Lambert law. Here we show how this fundamental law needs to be modified for high-intensity coherent x-ray pulses, now available at x-ray free electron lasers, due to the onset of stimulated elastic forward scattering. We present an analytical expression for the modified polarization-dependent Beer-Lambert law for the case of resonant core-to-valence electronic transitions and incident transform limited x-ray pulses. Upon transmission through a solid, the absorption and dichroic contrasts are found to vanish with increasing x-ray intensity, with the stimulation threshold lowered by orders of magnitude through a super-radiativemore » coherent effect. Our results have broad implications for the study of matter with x-ray lasers.« less

A beam hardening and dispersion correction for x-ray dark-field radiography.

PubMed

Pelzer, Georg; Anton, Gisela; Horn, Florian; Rieger, Jens; Ritter, André; Wandner, Johannes; Weber, Thomas; Michel, Thilo

2016-06-01

X-ray dark-field imaging promises information on the small angle scattering properties even of large samples. However, the dark-field image is correlated with the object's attenuation and phase-shift if a polychromatic x-ray spectrum is used. A method to remove part of these correlations is proposed. The experimental setup for image acquisition was modeled in a wave-field simulation to quantify the dark-field signals originating solely from a material's attenuation and phase-shift. A calibration matrix was simulated for ICRU46 breast tissue. Using the simulated data, a dark-field image of a human mastectomy sample was corrected for the finger print of attenuation- and phase-image. Comparing the simulated, attenuation-based dark-field values to a phantom measurement, a good agreement was found. Applying the proposed method to mammographic dark-field data, a reduction of the dark-field background and anatomical noise was achieved. The contrast between microcalcifications and their surrounding background was increased. The authors show that the influence of and dispersion can be quantified by simulation and, thus, measured image data can be corrected. The simulation allows to determine the corresponding dark-field artifacts for a wide range of setup parameters, like tube-voltage and filtration. The application of the proposed method to mammographic dark-field data shows an increase in contrast compared to the original image, which might simplify a further image-based diagnosis.

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

Kim, Jungho; Shi, Xianbo; Casa, Diego

Advances in resonant inelastic X-ray scattering (RIXS) have come in lockstep with improvements in energy resolution. Currently, the best energy resolution at the IrL 3-edge stands at ~25 meV, which is achieved using a diced Si(844) spherical crystal analyzer. However, spherical analyzers are limited by their intrinsic reflection width. A novel analyzer system using multiple flat crystals provides a promising way to overcome this limitation. For the present design, an energy resolution at or below 10 meV was selected. Recognizing that the angular acceptance of flat crystals is severely limited, a collimating element is essential to achieve the necessary solid-anglemore » acceptance. For this purpose, a laterally graded, parabolic, multilayer Montel mirror was designed for use at the IrL 3-absorption edge. It provides an acceptance larger than 10 mrad, collimating the reflected X-ray beam to smaller than 100 µrad, in both vertical and horizontal directions. The performance of this mirror was studied at beamline 27-ID at the Advanced Photon Source. X-rays from a diamond (111) monochromator illuminated a scattering source of diameter 5 µm, generating an incident beam on the mirror with a well determined divergence of 40 mrad. A flat Si(111) crystal after the mirror served as the divergence analyzer. From X-ray measurements, ray-tracing simulations and optical metrology results, it was established that the Montel mirror satisfied the specifications of angular acceptance and collimation quality necessary for a high-resolution RIXS multi-crystal analyzer system.« less

Data consistency-driven scatter kernel optimization for x-ray cone-beam CT

NASA Astrophysics Data System (ADS)

Kim, Changhwan; Park, Miran; Sung, Younghun; Lee, Jaehak; Choi, Jiyoung; Cho, Seungryong

2015-08-01

Accurate and efficient scatter correction is essential for acquisition of high-quality x-ray cone-beam CT (CBCT) images for various applications. This study was conducted to demonstrate the feasibility of using the data consistency condition (DCC) as a criterion for scatter kernel optimization in scatter deconvolution methods in CBCT. As in CBCT, data consistency in the mid-plane is primarily challenged by scatter, we utilized data consistency to confirm the degree of scatter correction and to steer the update in iterative kernel optimization. By means of the parallel-beam DCC via fan-parallel rebinning, we iteratively optimized the scatter kernel parameters, using a particle swarm optimization algorithm for its computational efficiency and excellent convergence. The proposed method was validated by a simulation study using the XCAT numerical phantom and also by experimental studies using the ACS head phantom and the pelvic part of the Rando phantom. The results showed that the proposed method can effectively improve the accuracy of deconvolution-based scatter correction. Quantitative assessments of image quality parameters such as contrast and structure similarity (SSIM) revealed that the optimally selected scatter kernel improves the contrast of scatter-free images by up to 99.5%, 94.4%, and 84.4%, and of the SSIM in an XCAT study, an ACS head phantom study, and a pelvis phantom study by up to 96.7%, 90.5%, and 87.8%, respectively. The proposed method can achieve accurate and efficient scatter correction from a single cone-beam scan without need of any auxiliary hardware or additional experimentation.

EBT-XD Radiochromic Film Sensitivity Calibrations Using Proton Beams from a Pelletron Accelerator

NASA Astrophysics Data System (ADS)

Stockler, Barak; Grun, Alexander; Brown, Gunnar; Klein, Matthew; Wood, Jacob; Cooper, Anthony; Ward, Ryan; Freeman, Charlie; Padalino, Stephen; Regan, S. P.; Sangster, T. C.

2017-10-01

Radiochromic film (RCF) is a transparent detector film that permanently changes color following exposure to ionizing radiation. RCF is used frequently in medical applications, but also has been used in a variety of high energy density physics diagnostics. RCF is convenient to use because it requires no chemical processing and can be scanned using commercially available document scanners. In this study, the sensitivity of Gafchromic™ EBT-XD RCF to protons and x-rays was measured. Proton beams produced by the SUNY Geneseo Pelletron accelerator were directed into an evacuated target chamber where they scattered off a thin gold foil. The scattered protons were incident on a sample of RCF which subtended a range of angles around the scattering center. A new analysis method, which relies on the variation in scattered proton fluence as a function of scattering angle in accordance with the Rutherford scattering law, is currently being developed to speed up the proton calibrations. Samples of RCF were also exposed to x-ray radiation using an X-RAD 160 x-ray irradiator, allowing the sensitivity of RCF to X-rays to be measured. This work was funded in part by a Grant from the DOE through the Laboratory for Laser Energetics as well as the NSF.

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

Amaya, Andrew J.; Pathak, Harshad; Modak, Viraj P.

Using an X-ray laser, we investigated the crystal structure of ice formed by homogeneous ice nucleation in deeply supercooled water nanodrops (r ≈ 10 nm) at ~225 K. The nanodrops were formed by condensation of vapor in a supersonic nozzle, and the ice was probed within 100 μs of freezing using femtosecond wide-angle X-ray scattering at the Linac Coherent Light Source free-electron X-ray laser. The X-ray diffraction spectra indicate that this ice has a metastable, predominantly cubic structure; the shape of the first ice diffraction peak suggests stacking-disordered ice with a cubicity value, χ, in the range of 0.78 ±more » 0.05. The cubicity value determined here is higher than those determined in experiments with micron-sized drops but comparable to those found in molecular dynamics simulations. Lastly, the high cubicity is most likely caused by the extremely low freezing temperatures and by the rapid freezing, which occurs on a ~1 μs time scale in single nanodroplets.« less

X-ray micro-modulated luminescence tomography (XMLT)

PubMed Central

Cong, Wenxiang; Liu, Fenglin; Wang, Chao; Wang, Ge

2014-01-01

Imaging depth of optical microscopy has been fundamentally limited to millimeter or sub-millimeter due to strong scattering of light in a biological sample. X-ray microscopy can resolve spatial details of few microns deep inside a sample but contrast resolution is inadequate to depict heterogeneous features at cellular or sub-cellular levels. To enhance and enrich biological contrast at large imaging depth, various nanoparticles are introduced and become essential to basic research and molecular medicine. Nanoparticles can be functionalized as imaging probes, similar to fluorescent and bioluminescent proteins. LiGa5O8:Cr3+ nanoparticles were recently synthesized to facilitate luminescence energy storage with x-ray pre-excitation and subsequently stimulated luminescence emission by visible/near-infrared (NIR) light. In this paper, we propose an x-ray micro-modulated luminescence tomography (XMLT, or MLT to be more general) approach to quantify a nanophosphor distribution in a thick biological sample with high resolution. Our numerical simulation studies demonstrate the feasibility of the proposed approach. PMID:24663898

How Cubic Can Ice Be?

DOE PAGES

Amaya, Andrew J.; Pathak, Harshad; Modak, Viraj P.; ...

2017-06-28

Using an X-ray laser, we investigated the crystal structure of ice formed by homogeneous ice nucleation in deeply supercooled water nanodrops (r ≈ 10 nm) at ~225 K. The nanodrops were formed by condensation of vapor in a supersonic nozzle, and the ice was probed within 100 μs of freezing using femtosecond wide-angle X-ray scattering at the Linac Coherent Light Source free-electron X-ray laser. The X-ray diffraction spectra indicate that this ice has a metastable, predominantly cubic structure; the shape of the first ice diffraction peak suggests stacking-disordered ice with a cubicity value, χ, in the range of 0.78 ±more » 0.05. The cubicity value determined here is higher than those determined in experiments with micron-sized drops but comparable to those found in molecular dynamics simulations. Lastly, the high cubicity is most likely caused by the extremely low freezing temperatures and by the rapid freezing, which occurs on a ~1 μs time scale in single nanodroplets.« less

Quantitative analysis of artifacts in 4D DSA: the relative contributions of beam hardening and scatter to vessel dropout behind highly attenuating structures

NASA Astrophysics Data System (ADS)

Hermus, James; Szczykutowicz, Timothy P.; Strother, Charles M.; Mistretta, Charles

2014-03-01

When performing Computed Tomographic (CT) image reconstruction on digital subtraction angiography (DSA) projections, loss of vessel contrast has been observed behind highly attenuating anatomy, such as dental implants and large contrast filled aneurysms. Because this typically occurs only in a limited range of projection angles, the observed contrast time course can potentially be altered. In this work, we have developed a model for acquiring DSA projections that models both the polychromatic nature of the x-ray spectrum and the x-ray scattering interactions to investigate this problem. In our simulation framework, scatter and beam hardening contributions to vessel dropout can be analyzed separately. We constructed digital phantoms with large clearly defined regions containing iodine contrast, bone, soft issue, titanium (dental implants) or combinations of these materials. As the regions containing the materials were large and rectangular, when the phantoms were forward projected, the projections contained uniform regions of interest (ROI) and enabled accurate vessel dropout analysis. Two phantom models were used, one to model the case of a vessel behind a large contrast filled aneurysm and the other to model a vessel behind a dental implant. Cases in which both beam hardening and scatter were turned off, only scatter was turned on, only beam hardening was turned on, and both scatter and beam hardening were turned on, were simulated for both phantom models. The analysis of this data showed that the contrast degradation is primarily due to scatter. When analyzing the aneurysm case, 90.25% of the vessel contrast was lost in the polychromatic scatter image, however only 50.5% of the vessel contrast was lost in the beam hardening only image. When analyzing the teeth case, 44.2% of the vessel contrast was lost in the polychromatic scatter image and only 26.2% of the vessel contrast was lost in the beam hardening only image.

X-Ray Diffuse Scattering Study of the Kinetics of Stacking Fault Growth and Annihilation in Boron-Implanted Silicon.

NASA Astrophysics Data System (ADS)

Patel, J. R.

2002-06-01

Stacking faults in boron-implanted silicon give rise to streaks or rods of scattered x-ray intensity normal to the stacking fault plane. We have used the diffuse scattering rods to follow the growth of faults as a function of time when boron-implanted silicon is annealed in the range 925 - 1025 C.

A novel method for resonant inelastic soft X-ray scattering via photoelectron spectroscopy detection

DOE PAGES

Dakovski, Georgi L.; Lin, Ming-Fu; Damiani, Daniel S.; ...

2017-10-05

A method for measuring resonant inelastic X-ray scattering based on the conversion of X-ray photons into photoelectrons is presented in this paper. The setup is compact, relies on commercially available detectors, and offers significant flexibility. Finally, this method is demonstrated at the Linac Coherent Light Source with ~0.5 eV resolution at the cobalt L 3-edge, with signal rates comparable with traditional grating spectrometers.

Transurethral Ultrasound Diffraction Tomography

DTIC Science & Technology

2007-03-01

the covariance matrix was derived. The covariance reduced to that of the X- ray CT under the assumptions of linear operator and real data.[5] The...the covariance matrix in the linear x- ray computed tomography is a special case of the inverse scattering matrix derived in this paper. The matrix was...is derived in Sec. IV, and its relation to that of the linear x- ray computed tomography appears in Sec. V. In Sec. VI, the inverse scattering

Pinhole-type two-dimensional ultra-small-angle X-ray scattering on the micrometer scale

PubMed Central

Kishimoto, Hiroyuki; Shinohara, Yuya; Suzuki, Yoshio; Takeuchi, Akihisa; Yagi, Naoto; Amemiya, Yoshiyuki

2014-01-01

A pinhole-type two-dimensional ultra-small-angle X-ray scattering set-up at a so-called medium-length beamline at SPring-8 is reported. A long sample-to-detector distance, 160.5 m, can be used at this beamline and a small-angle resolution of 0.25 µm−1 was thereby achieved at an X-ray energy of 8 keV. PMID:24365910

Soft X-ray production by photon scattering in pulsating binary neutron star sources

NASA Technical Reports Server (NTRS)

Bussard, R. W.; Meszaros, P.; Alexander, S.

1985-01-01

A new mechanism is proposed as a source of soft (less than 1 keV) radiation in binary pulsating X-ray sources, in the form of photon scattering which leaves the electron in an excited Landau level. In a plasma with parameters typical of such sources, the low-energy X-ray emissivity of this mechanism far exceeds that of bremsstrahlung. This copious source of soft photons is quite adequate to provide the seed photons needed to explain the power-law hard X-ray spectrum by inverse Comptonization on the hot electrons at the base of the accretion column.

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.

Feasibility Studies of Parametric X-rays Use in a Medical Environment

NASA Astrophysics Data System (ADS)

Sones, Bryndol; Danon, Yaron; Blain, Ezekiel

2009-03-01

Parametric X-rays (PXR) are produced from the interaction of relativistic electrons with the periodic structure of crystal materials. Smooth X-ray energy tunability is achieved by rotating the crystal with respects to the electron beam direction. Experiments at the Rensselaer Polytechnic Institute 60-MeV LINAC produce quasi-monochromatic X-rays (6-35 keV) from various target crystals to include highly oriented pyrolytic graphite (HOPG), LiF, Si, Ge, Cu, and W using electron beam currents up to 6 uA. These experiments demonstrate the first PXR images and some of the merits of thin metallic crystals. Recent experiments with a 100-μm thick Cu crystal improve the Cu PXR (with energy ˜12 keV) to Cu fluorescence ratio by a factor of 20 compared to a 1 mm-thick Cu crystal. This study uses Monte Carlo techniques to investigate (1) PXR dose compared to emissions from simulated Mo, Rh, and W anodes for mammography applications and (2) electron scattering effects when considering LiF111, Si111, and Cu111 PXR production using electron beams with energies of 20-30 MeV. Advantages in using monochromatic PXR compared to X-rays from Mo and Rh anodes in mammography applications result in a dose per incident photon reduction by a factor of 2. Using 20 MeV electrons, the thinner Cu111 crystal for 15 keV PXR production results in an electron scattering angle of 30.7+/-0.2 mrad offering the best potential for PXR from lower energy electrons.

Including Delbrück scattering in GEANT4

NASA Astrophysics Data System (ADS)

Omer, Mohamed; Hajima, Ryoichi

2017-08-01

Elastic scattering of γ-rays is a significant interaction among γ-ray interactions with matter. Therefore, the planning of experiments involving measurements of γ-rays using Monte Carlo simulations usually includes elastic scattering. However, current simulation tools do not provide a complete picture of elastic scattering. The majority of these tools assume Rayleigh scattering is the primary contributor to elastic scattering and neglect other elastic scattering processes, such as nuclear Thomson and Delbrück scattering. Here, we develop a tabulation-based method to simulate elastic scattering in one of the most common open-source Monte Carlo simulation toolkits, GEANT4. We collectively include three processes, Rayleigh scattering, nuclear Thomson scattering, and Delbrück scattering. Our simulation more appropriately uses differential cross sections based on the second-order scattering matrix instead of current data, which are based on the form factor approximation. Moreover, the superposition of these processes is carefully taken into account emphasizing the complex nature of the scattering amplitudes. The simulation covers an energy range of 0.01 MeV ≤ E ≤ 3 MeV and all elements with atomic numbers of 1 ≤ Z ≤ 99. In addition, we validated our simulation by comparing the differential cross sections measured in earlier experiments with those extracted from the simulations. We find that the simulations are in good agreement with the experimental measurements. Differences between the experiments and the simulations are 21% for uranium, 24% for lead, 3% for tantalum, and 8% for cerium at 2.754 MeV. Coulomb corrections to the Delbrück amplitudes may account for the relatively large differences that appear at higher Z values.

Compensating the electron beam energy spread by the natural transverse gradient of laser undulator in all-optical x-ray light sources.

PubMed

Zhang, Tong; Feng, Chao; Deng, Haixiao; Wang, Dong; Dai, Zhimin; Zhao, Zhentang

2014-06-02

All-optical ideas provide a potential to dramatically cut off the size and cost of x-ray light sources to the university-laboratory scale, with the combination of the laser-plasma accelerator and the laser undulator. However, the large longitudinal energy spread of the electron beam from laser-plasma accelerator may hinder the way to high brightness of these all-optical light sources. In this paper, the beam energy spread effect is proposed to be significantly compensated by the natural transverse gradient of a laser undulator when properly transverse-dispersing the electron beam. Theoretical analysis and numerical simulations on conventional laser-Compton scattering sources and high-gain all-optical x-ray free-electron lasers with the electron beams from laser-plasma accelerators are presented.

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

DOE PAGES

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

2018-01-19

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

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

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

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

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

Nanofocus x-ray diffraction and cathodoluminescence investigations into individual core-shell (In,Ga)N/GaN rod light-emitting diodes.

PubMed

Krause, Thilo; Hanke, Michael; Cheng, Zongzhe; Niehle, Michael; Trampert, Achim; Rosenthal, Martin; Burghammer, Manfred; Ledig, Johannes; Hartmann, Jana; Zhou, Hao; Wehmann, Hergo-Heinrich; Waag, Andreas

2016-08-12

Employing nanofocus x-ray diffraction, we investigate the local strain field induced by a five-fold (In,Ga)N multi-quantum well embedded into a GaN micro-rod in core-shell geometry. Due to an x-ray beam width of only 150 nm in diameter, we are able to distinguish between individual m-facets and to detect a significant in-plane strain gradient along the rod height. This gradient translates to a red-shift in the emitted wavelength revealed by spatially resolved cathodoluminescence measurements. We interpret the result in terms of numerically derived in-plane strain using the finite element method and subsequent kinematic scattering simulations which show that the driving parameter for this effect is an increasing indium content towards the rod tip.

Nanofocus x-ray diffraction and cathodoluminescence investigations into individual core-shell (In,Ga)N/GaN rod light-emitting diodes

NASA Astrophysics Data System (ADS)

Krause, Thilo; Hanke, Michael; Cheng, Zongzhe; Niehle, Michael; Trampert, Achim; Rosenthal, Martin; Burghammer, Manfred; Ledig, Johannes; Hartmann, Jana; Zhou, Hao; Wehmann, Hergo-Heinrich; Waag, Andreas

2016-08-01

Employing nanofocus x-ray diffraction, we investigate the local strain field induced by a five-fold (In,Ga)N multi-quantum well embedded into a GaN micro-rod in core-shell geometry. Due to an x-ray beam width of only 150 nm in diameter, we are able to distinguish between individual m-facets and to detect a significant in-plane strain gradient along the rod height. This gradient translates to a red-shift in the emitted wavelength revealed by spatially resolved cathodoluminescence measurements. We interpret the result in terms of numerically derived in-plane strain using the finite element method and subsequent kinematic scattering simulations which show that the driving parameter for this effect is an increasing indium content towards the rod tip.

Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering.

PubMed

Williams, G Jackson; Lee, Sooheyong; Walko, Donald A; Watson, Michael A; Jo, Wonhuyk; Lee, Dong Ryeol; Landahl, Eric C

2016-12-22

Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of the crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.

Modeling and design of radiative hydrodynamic experiments with X-ray Thomson Scattering measurements on NIF

NASA Astrophysics Data System (ADS)

Ma, K. H.; Lefevre, H. J.; Belancourt, P. X.; MacDonald, M. J.; Doeppner, T.; Keiter, P. A.; Kuranz, C. C.; Johnsen, E.

2017-10-01

Recent experiments at the National Ignition Facility studied the effect of radiation on shock-driven hydrodynamic instability growth. X-ray radiography images from these experiments indicate that perturbation growth is lower in highly radiative shocks compared to shocks with negligible radiation flux. The reduction in instability growth is attributed to ablation from higher temperatures in the foam for highly radiative shocks. The proposed design implements the X-ray Thomson Scattering (XRTS) technique in the radiative shock tube platform to measure electron temperatures and densities in the shocked foam. We model these experiments with CRASH, an Eulerian radiation hydrodynamics code with block-adaptive mesh refinement, multi-group radiation transport and electron heat conduction. Simulations are presented with SiO2 and carbon foams for both the high temperature, radiative shock and the low-temperature, hydrodynamic shock cases. Calculations from CRASH give estimations for shock speed, electron temperature, effective ionization, and other quantities necessary for designing the XRTS diagnostic measurement. This work is funded by the LLNL under subcontract B614207, and was performed under the auspices of the U.S. DOE by LLNL under Contract No. DE-AC52-07NA27344.

Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering

DOE PAGES

Williams, G. Jackson; Lee, Sooheyong; Walko, Donald A.; ...

2016-12-22

Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of themore » crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.« less

Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering

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

Williams, G. Jackson; Lee, Sooheyong; Walko, Donald A.

Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of themore » crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.« less

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

Iwata, Hiromitsu, E-mail: h-iwa-ncu@nifty.com; Department of Radiology, Nagoya City University Graduate School of Medical Sciences, Nagoya; Ogino, Hiroyuki

Purpose: To determine the relative biological effectiveness (RBE), oxygen enhancement ratio (OER), and contribution of the indirect effect of spot scanning proton beams, passive scattering proton beams, or both in cultured cells in comparison with clinically used photons. Methods and Materials: The RBE of passive scattering proton beams at the center of the spread-out Bragg peak (SOBP) was determined from dose-survival curves in 4 cell lines using 6-MV X rays as controls. Survival of 2 cell lines after spot scanning and passive scattering proton irradiation was then compared. Biological effects at the distal end region of the SOBP were also investigated. Themore » OER of passive scattering proton beams and 6 MX X rays were investigated in 2 cell lines. The RBE and OER values were estimated at a 10% cell survival level. The maximum degree of protection of radiation effects by dimethyl sulfoxide was determined to estimate the contribution of the indirect effect against DNA damage. All experiments comparing protons and X rays were made under the same biological conditions. Results: The RBE values of passive scattering proton beams in the 4 cell lines examined were 1.01 to 1.22 (average, 1.14) and were almost identical to those of spot scanning beams. Biological effects increased at the distal end of the SOBP. In the 2 cell lines examined, the OER was 2.74 (95% confidence interval, 2.56-2.80) and 3.08 (2.84-3.11), respectively, for X rays, and 2.39 (2.38-2.43) and 2.72 (2.69-2.75), respectively, for protons (P<.05 for both cells between X rays and protons). The maximum degree of protection was significantly higher for X rays than for proton beams (P<.05). Conclusions: The RBE values of spot scanning and passive scattering proton beams were almost identical. The OER was lower for protons than for X rays. The lower contribution of the indirect effect may partly account for the lower OER of protons.« less

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

PubMed

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

2017-01-25

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

Nanoscale femtosecond imaging of transient hot solid density plasmas with elemental and charge state sensitivity using resonant coherent diffraction

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

Kluge, T., E-mail: t.kluge@hzdr.de; Bussmann, M.; Huang, L. G., E-mail: lingen.huang@hzdr.de

Here, we propose to exploit the low energy bandwidth, small wavelength, and penetration power of ultrashort pulses from XFELs for resonant Small Angle Scattering (SAXS) on plasma structures in laser excited plasmas. Small angle scattering allows to detect nanoscale density fluctuations in forward scattering direction. Typically, the SAXS signal from laser excited plasmas is expected to be dominated by the free electron distribution. We propose that the ionic scattering signal becomes visible when the X-ray energy is in resonance with an electron transition between two bound states (resonant coherent X-ray diffraction). In this case, the scattering cross-section dramatically increases somore » that the signal of X-ray scattering from ions silhouettes against the free electron scattering background which allows to measure the opacity and derived quantities with high spatial and temporal resolution, being fundamentally limited only by the X-ray wavelength and timing. Deriving quantities such as ion spatial distribution, charge state distribution, and plasma temperature with such high spatial and temporal resolution will make a vast number of processes in shortpulse laser-solid interaction accessible for direct experimental observation, e.g., hole-boring and shock propagation, filamentation and instability dynamics, electron transport, heating, and ultrafast ionization dynamics.« less

Computation of the Transmitted and Polarized Scattered Fluxes by the Exoplanet HD 189733b in X-Rays

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

Marin, Frédéric; Grosso, Nicolas, E-mail: frederic.marin@astro.unistra.fr

2017-02-01

Thousands of exoplanets have been detected, but only one exoplanetary transit was potentially observed in X-rays from HD 189733A. What makes the detection of exoplanets so difficult in this band? To answer this question, we run Monte-Carlo radiative transfer simulations to estimate the amount of X-ray flux reprocessed by HD 189733b. Despite its extended evaporating atmosphere, we find that the X-ray absorption radius of HD 189733b at 0.7 keV, which is the mean energy of the photons detected in the 0.25–2 keV energy band by XMM-Newton , is ∼1.01 times the planetary radius for an atmosphere of atomic hydrogen andmore » helium (including ions), and produces a maximum depth of ∼2.1% at ∼±46 minutes from the center of the planetary transit on the geometrically thick and optically thin corona. We compute numerically in the 0.25–2 keV energy band that this maximum depth is only of ∼1.6% at ∼±47 minutes from the transit center, and not very sensitive to the metal abundance, assuming that adding metals in the atmosphere would not dramatically change the density–temperature profile. Regarding a direct detection of HD 189733b in X-rays, we find that the amount of flux reprocessed by the exoplanetary atmosphere varies with the orbital phase, spanning between three and five orders of magnitude fainter than the flux of the primary star. Additionally, the degree of linear polarization emerging from HD 189733b is <0.003%, with maximums detected near planetary greatest elongations. This implies that both the modulation of the X-ray flux with the orbital phase and the scatter-induced continuum polarization cannot be observed with current X-ray facilities.« less

X-ray Raman scattering from molecules and solids in the framework of the Mahan-Nozières-De Dominicis model

NASA Astrophysics Data System (ADS)

Privalov, Timofei; Gel'mukhanov, Faris; Ågren, Hans

2001-10-01

We have developed a formulation of resonant x-ray Raman scattering of molecules and solids based on the Mahan-Nozières-De Dominicis model. A key step in the formulation is given by a reduction of the Keldysh-Dyson equations for the Green's function to a set of linear algebraic equations. This gave way for a tractable scheme that can be used to analyze the resonant x-ray scattering in the whole time domain. The formalism is used to investigate the role of core-hole relaxation, interference, band filling, detuning, and size of the scattering target. Numerical applications are performed with a one-dimensional tight-binding model.

Probing Photoinduced Structural Phase Transitions by Fast or Ultra-Fast Time-Resolved X-Ray Diffraction

NASA Astrophysics Data System (ADS)

Cailleau, Hervé Collet, Eric; Buron-Le Cointe, Marylise; Lemée-Cailleau, Marie-Hélène Koshihara, Shin-Ya

A new frontier in the field of structural science is the emergence of the fast and ultra-fast X-ray science. Recent developments in time-resolved X-ray diffraction promise direct access to the dynamics of electronic, atomic and molecular motions in condensed matter triggered by a pulsed laser irradiation, i.e. to record "molecular movies" during the transformation of matter initiated by light pulse. These laser pump and X-ray probe techniques now provide an outstanding opportunity for the direct observation of a photoinduced structural phase transition as it takes place. The use of X-ray short-pulse of about 100ps around third-generation synchrotron sources allows structural investigations of fast photoinduced processes. Other new X-ray sources, such as laser-produced plasma ones, generate ultra-short pulses down to 100 fs. This opens the way to femtosecond X-ray crystallography, but with rather low X-ray intensities and more limited experimental possibilities at present. However this new ultra-fast science rapidly progresses around these sources and new large-scale projects exist. It is the aim of this contribution to overview the state of art and the perspectives of fast and ultra-fast X-ray scattering techniques to study photoinduced phase transitions (here, the word ultra-fast is used for sub-picosecond time resolution). In particular we would like to largely present the contribution of crystallographic methods in comparison with optical methods, such as pump-probe reflectivity measurements, the reader being not necessary familiar with X-ray scattering. Thus we want to present which type of physical information can be obtained from the positions of the Bragg peaks, their intensity and their shape, as well as from the diffuse scattering beyond Bragg peaks. An important physical feature is to take into consideration the difference in nature between a photoinduced phase transition and conventional homogeneous photoinduced chemical or biochemical processes where molecules transform in an independent way each other. Actually the photoinduced phase transition with the establishment of the new electronic and structural oscopic order is preceded by precursor co-operative phenomena due to the formation of nano-scale correlated objects. These are the counterpart of pre-transitional fluctuations at thermal equilibrium which take place above the transition temperature (short range order preceding long range one). Moreover ultra-fast X-ray scattering will play a central role within the fascinating field of manipulating coherence, for instance to directly observe coherent atomic motions induced by a light pulse, such as optical phonons. In the first part of this contribution we present what experimental features are accessible by X-ray scattering to describe the physical picture for a photoinduced structural phase transition. The second part shows how a time-resolved X-ray scattering experiment can be performed with regards to the different pulsed X-ray sources. The first time-resolved X-ray diffraction experiments on photoinduced phase transitions are described and discussed in the third part. Finally some challenges for future are briefly indicated in the conclusion.

Massive Halos in Millennium Gas Simulations: Multivariate Scaling Relations

NASA Astrophysics Data System (ADS)

Stanek, R.; Rasia, E.; Evrard, A. E.; Pearce, F.; Gazzola, L.

2010-06-01

The joint likelihood of observable cluster signals reflects the astrophysical evolution of the coupled baryonic and dark matter components in massive halos, and its knowledge will enhance cosmological parameter constraints in the coming era of large, multiwavelength cluster surveys. We present a computational study of intrinsic covariance in cluster properties using halo populations derived from Millennium Gas Simulations (MGS). The MGS are re-simulations of the original 500 h -1 Mpc Millennium Simulation performed with gas dynamics under two different physical treatments: shock heating driven by gravity only (GO) and a second treatment with cooling and preheating (PH). We examine relationships among structural properties and observable X-ray and Sunyaev-Zel'dovich (SZ) signals for samples of thousands of halos with M 200 >= 5 × 1013 h -1 M sun and z < 2. While the X-ray scaling behavior of PH model halos at low redshift offers a good match to local clusters, the model exhibits non-standard features testable with larger surveys, including weakly running slopes in hot gas observable-mass relations and ~10% departures from self-similar redshift evolution for 1014 h -1 M sun halos at redshift z ~ 1. We find that the form of the joint likelihood of signal pairs is generally well described by a multivariate, log-normal distribution, especially in the PH case which exhibits less halo substructure than the GO model. At fixed mass and epoch, joint deviations of signal pairs display mainly positive correlations, especially the thermal SZ effect paired with either hot gas fraction (r = 0.88/0.69 for PH/GO at z = 0) or X-ray temperature (r = 0.62/0.83). The levels of variance in X-ray luminosity, temperature, and gas mass fraction are sensitive to the physical treatment, but offsetting shifts in the latter two measures maintain a fixed 12% scatter in the integrated SZ signal under both gas treatments. We discuss halo mass selection by signal pairs, and find a minimum mass scatter of 4% in the PH model by combining thermal SZ and gas fraction measurements.

Scatter radiation intensities around a clinical digital breast tomosynthesis unit and the impact on radiation shielding considerations

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

Yang, Kai, E-mail: kyang11@mgh.harvard.edu; Li, Xinhua; Liu, Bob

2016-03-15

Purpose: To measure the scattered radiation intensity around a clinical digital breast tomosynthesis (DBT) unit and to provide updated data for radiation shielding design for DBT systems with tungsten-anode x-ray tubes. Methods: The continuous distribution of scattered x-rays from a clinical DBT system (Hologic Selenia Dimensions) was measured within an angular range of 0°–180° using a linear-array x-ray detector (X-Scan 0.8f3-512, Detection Technology, Inc., Finland), which was calibrated for the x-ray spectrum range of the DBT unit. The effects of x-ray field size, phantom size, and x-ray kVp/filter combination were investigated. Following a previously developed methodology by Simpkin, scatter fractionmore » was determined for the DBT system as a function of angle around the phantom center. Detailed calculations of the scatter intensity from a DBT system were demonstrated using the measured scatter fraction data. Results: For the 30 and 35 kVp acquisition, the scatter-to-primary-ratio and scatter fraction data closely matched with data previously measured by Simpkin. However, the measured data from this study demonstrated the nonisotropic distribution of the scattered radiation around a DBT system, with two strong peaks around 25° and 160°. The majority scatter radiation (>70%) originated from the imaging detector assembly, instead of the phantom. With a workload from a previous survey performed at MGH, the scatter air kerma at 1 m from the phantom center for wall/door is 1.76 × 10{sup −2} mGy patient{sup −1}, for floor is 1.64 × 10{sup −1} mGy patient{sup −1}, and for ceiling is 3.66 × 10{sup −2} mGy patient{sup −1}. Conclusions: Comparing to previously measured data for mammographic systems, the scatter air kerma from Holgoic DBT is at least two times higher. The main reasons include the harder primary beam with higher workload (measured with total mAs/week), added tomosynthesis acquisition, and strong small angle forward scattering. Due to the highly conservative initial assumptions, the shielding recommendation from NCRP Report 147 is still sufficient for the Hologic DBT system given the workload from a previous survey at MGH. With the data provided from this study, accurate shielding calculation can be performed for Hologic DBT systems with specific workload and barrier distance.« less

Application of focused-beam flat-sample method to synchrotron powder X-ray diffraction with anomalous scattering effect

NASA Astrophysics Data System (ADS)

Tanaka, M.; Katsuya, Y.; Matsushita, Y.

2013-03-01

The focused-beam flat-sample method (FFM), which is a method for high-resolution and rapid synchrotron X-ray powder diffraction measurements by combination of beam focusing optics, a flat shape sample and an area detector, was applied for diffraction experiments with anomalous scattering effect. The advantages of FFM for anomalous diffraction were absorption correction without approximation, rapid data collection by an area detector and good signal-to-noise ratio data by focusing optics. In the X-ray diffraction experiments of CoFe2O4 and Fe3O4 (By FFM) using X-rays near the Fe K absorption edge, the anomalous scattering effect between Fe/Co or Fe2+/Fe3+ can be clearly detected, due to the change of diffraction intensity. The change of observed diffraction intensity as the incident X-ray energy was consistent with the calculation. The FFM is expected to be a method for anomalous powder diffraction.

Direct measurement of the propagation velocity of defects using coherent X-rays

DOE PAGES

Ulbrandt, Jeffrey G.; Rainville, Meliha G.; Wagenbach, Christa; ...

2016-03-28

The properties of artificially grown thin films are often strongly affected by the dynamic relationships between surface growth processes and subsurface structure. Coherent mixing of X-ray signals promises to provide an approach to better understand such processes. Here, we demonstrate the continuously variable mixing of surface and bulk scattering signals during realtime studies of sputter deposition of a-Si and a-WSi2 films by controlling the X-ray penetration and escape depths in coherent grazing-incidence small-angle X-ray scattering. Under conditions where the X-ray signal comes from both the growth surface and the thin film bulk, oscillations in temporal correlations arise from coherent interferencemore » between scattering from stationary bulk features and from the advancing surface. We also observe evidence that elongated bulk features propagate upwards at the same velocity as the surface. Moreover, a highly surface-sensitive mode is demonstrated that can access the surface dynamics independently of the subsurface structure.« less

Rietveld analysis using powder diffraction data with anomalous scattering effect obtained by focused beam flat sample method

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

Tanaka, Masahiko, E-mail: masahiko@spring8.or.jp; Katsuya, Yoshio, E-mail: katsuya@spring8.or.jp; Sakata, Osami, E-mail: SAKATA.Osami@nims.go.jp

2016-07-27

Focused-beam flat-sample method (FFM) is a new trial for synchrotron powder diffraction method, which is a combination of beam focusing optics, flat shape powder sample and area detectors. The method has advantages for X-ray diffraction experiments applying anomalous scattering effect (anomalous diffraction), because of 1. Absorption correction without approximation, 2. High intensity X-rays of focused incident beams and high signal noise ratio of diffracted X-rays 3. Rapid data collection with area detectors. We applied the FFM to anomalous diffraction experiments and collected synchrotron X-ray powder diffraction data of CoFe{sub 2}O{sub 4} (inverse spinel structure) using X-rays near Fe K absorptionmore » edge, which can distinguish Co and Fe by anomalous scattering effect. We conducted Rietveld analyses with the obtained powder diffraction data and successfully determined the distribution of Co and Fe ions in CoFe{sub 2}O{sub 4} crystal structure.« less

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering

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

Yoshida, Koji; Baron, Alfred Q. R.; Uchiyama, Hiroshi

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298–220 K). We interpret this change in terms of the dynamic transition previously discussed using othermore » probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.« less

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering

NASA Astrophysics Data System (ADS)

Yoshida, Koji; Baron, Alfred Q. R.; Uchiyama, Hiroshi; Tsutsui, Satoshi; Yamaguchi, Toshio

2016-04-01

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298-220 K). We interpret this change in terms of the dynamic transition previously discussed using other probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering.

PubMed

Yoshida, Koji; Baron, Alfred Q R; Uchiyama, Hiroshi; Tsutsui, Satoshi; Yamaguchi, Toshio

2016-04-07

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298-220 K). We interpret this change in terms of the dynamic transition previously discussed using other probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.

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

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

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

2013-11-15

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

POLIX: A Thomson X-ray polarimeter for a small satellite mission

NASA Astrophysics Data System (ADS)

Paul, Biswajit; Gopala Krishna, M. R.; Puthiya Veetil, Rishin

2016-07-01

POLIX is a Thomson X-ray polarimeter for a small satellite mission of ISRO. The instrument consists of a collimator, a scatterer and a set proportional counters to detect the scattered X-rays. We will describe the design, specifications, sensitivity, and development status of this instrument and some of the important scientific goals. This instrument will provide unprecedented opportunity to measure X-ray polarisation in the medium energy range in a large number of sources of different classes with a minimum detectable linear polarisation degree of 2-3%. The prime objects for observation with this instrument are the X-ray bright accretion powered neutron stars, accreting black holes in different spectral states, rotation powered pulsars, magnetars, and active galactic nuclei. This instrument will be a bridge between the soft X-ray polarimeters and the Compton polarimeters.

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

Kishimoto, S., E-mail: syunji.kishimoto@kek.jp; Haruki, R.; Mitsui, T.

We developed a silicon avalanche photodiode (Si-APD) linear-array detector to be used for time-resolved X-ray scattering experiments using synchrotron X-rays. The Si-APD linear array consists of 64 pixels (pixel size: 100 × 200 μm{sup 2}) with a pixel pitch of 150 μm and a depletion depth of 10 μm. The multichannel scaler counted X-ray pulses over continuous 2046 time bins for every 0.5 ns and recorded a time spectrum at each pixel with a time resolution of 0.5 ns (FWHM) for 8.0 keV X-rays. Using the detector system, we were able to observe X-ray peaks clearly separated with 2 nsmore » interval in the multibunch-mode operation of the Photon Factory ring. The small-angle X-ray scattering for polyvinylidene fluoride film was also observed with the detector.« less

Small angle x-ray scattering with edge-illumination

NASA Astrophysics Data System (ADS)

Modregger, Peter; Cremona, Tiziana P.; Benarafa, Charaf; Schittny, Johannes C.; Olivo, Alessandro; Endrizzi, Marco

2016-08-01

Sensitivity to sub-pixel sample features has been demonstrated as a valuable capability of phase contrast x-ray imaging. Here, we report on a method to obtain angular-resolved small angle x-ray scattering distributions with edge-illumination- based imaging utilizing incoherent illumination from an x-ray tube. Our approach provides both the three established image modalities (absorption, differential phase and scatter strength), plus a number of additional contrasts related to unresolved sample features. The complementarity of these contrasts is experimentally validated by using different materials in powder form. As a significant application example we show that the extended complementary contrasts could allow the diagnosis of pulmonary emphysema in a murine model. In support of this, we demonstrate that the properties of the retrieved scattering distributions are consistent with the expectation of increased feature sizes related to pulmonary emphysema. Combined with the simplicity of implementation of edge-illumination, these findings suggest a high potential for exploiting extended sub-pixel contrasts in the diagnosis of lung diseases and beyond.

Finite element Compton tomography

NASA Astrophysics Data System (ADS)

Jannson, Tomasz; Amouzou, Pauline; Menon, Naresh; Gertsenshteyn, Michael

2007-09-01

In this paper a new approach to 3D Compton imaging is presented, based on a kind of finite element (FE) analysis. A window for X-ray incoherent scattering (or Compton scattering) attenuation coefficients is identified for breast cancer diagnosis, for hard X-ray photon energy of 100-300 keV. The point-by-point power/energy budget is computed, based on a 2D array of X-ray pencil beams, scanned vertically. The acceptable medical doses are also computed. The proposed finite element tomography (FET) can be an alternative to X-ray mammography, tomography, and tomosynthesis. In experiments, 100 keV (on average) X-ray photons are applied, and a new type of pencil beam collimation, based on a Lobster-Eye Lens (LEL), is proposed.

Characterizing the X-ray Emission From Stellar Bow Shocks and Their Driving Stars with the Chandra Archive

NASA Astrophysics Data System (ADS)

Binder, Breanna

2017-09-01

We propose an archival study of 2.8 Msec of ACIS images to search for X-ray emission from stellar-wind bow shocks and to characterize the X-ray properties of their driving stars. Bow shocks, particularly those produced by runaway OB stars, are theorized to up-scatter IR photons via inverse Compton scattering, and may produce a significant fraction of high-energy photons in our Galaxy. However, their low X-ray luminosity makes direct detection difficult. By stacking 106 archival observations containing >100 bow shocks, we will create the deepest X-ray exposure of bow shocks to date. We will perform the first detailed comparison of bow shock driving stars to the general massive star population.

Spot Scanning and Passive Scattering Proton Therapy: Relative Biological Effectiveness and Oxygen Enhancement Ratio in Cultured Cells.

PubMed

Iwata, Hiromitsu; Ogino, Hiroyuki; Hashimoto, Shingo; Yamada, Maho; Shibata, Hiroki; Yasui, Keisuke; Toshito, Toshiyuki; Omachi, Chihiro; Tatekawa, Kotoha; Manabe, Yoshihiko; Mizoe, Jun-etsu; Shibamoto, Yuta

2016-05-01

To determine the relative biological effectiveness (RBE), oxygen enhancement ratio (OER), and contribution of the indirect effect of spot scanning proton beams, passive scattering proton beams, or both in cultured cells in comparison with clinically used photons. The RBE of passive scattering proton beams at the center of the spread-out Bragg peak (SOBP) was determined from dose-survival curves in 4 cell lines using 6-MV X rays as controls. Survival of 2 cell lines after spot scanning and passive scattering proton irradiation was then compared. Biological effects at the distal end region of the SOBP were also investigated. The OER of passive scattering proton beams and 6 MX X rays were investigated in 2 cell lines. The RBE and OER values were estimated at a 10% cell survival level. The maximum degree of protection of radiation effects by dimethyl sulfoxide was determined to estimate the contribution of the indirect effect against DNA damage. All experiments comparing protons and X rays were made under the same biological conditions. The RBE values of passive scattering proton beams in the 4 cell lines examined were 1.01 to 1.22 (average, 1.14) and were almost identical to those of spot scanning beams. Biological effects increased at the distal end of the SOBP. In the 2 cell lines examined, the OER was 2.74 (95% confidence interval, 2.56-2.80) and 3.08 (2.84-3.11), respectively, for X rays, and 2.39 (2.38-2.43) and 2.72 (2.69-2.75), respectively, for protons (P<.05 for both cells between X rays and protons). The maximum degree of protection was significantly higher for X rays than for proton beams (P<.05). The RBE values of spot scanning and passive scattering proton beams were almost identical. The OER was lower for protons than for X rays. The lower contribution of the indirect effect may partly account for the lower OER of protons. Copyright © 2016 Elsevier Inc. All rights reserved.

X-ray diffraction-based electronic structure calculations and experimental x-ray analysis for medical and materials applications

NASA Astrophysics Data System (ADS)

Mahato, Dip Narayan

This thesis includes x-ray experiments for medical and materials applications and the use of x-ray diffraction data in a first-principles study of electronic structures and hyperfine properties of chemical and biological systems. Polycapillary focusing lenses were used to collect divergent x rays emitted from conventional x-ray tubes and redirect them to form an intense focused beam. These lenses are routinely used in microbeam x-ray fluorescence analysis. In this thesis, their potential application to powder diffraction and focused beam orthovoltage cancer therapy has been investigated. In conventional x-ray therapy, very high energy (˜ MeV) beams are used, partly to reduce the skin dose. For any divergent beam, the dose is necessarily highest at the entry point, and decays exponentially into the tissue. To reduce the skin dose, high energy beams, which have long absorption lengths, are employed, and rotated about the patient to enter from different angles. This necessitates large expensive specialized equipment. A focused beam could concentrate the dose within the patient. Since this is inherently skin dose sparing, lower energy photons could be employed. A primary concern in applying focused beams to therapy is whether the focus would be maintained despite Compton scattering within the tissue. To investigate this, transmission and focal spot sizes as a function of photon energy of two polycapillary focusing lenses were measured. The effects of tissue-equivalent phantoms of different thicknesses on the focal spot size were studied. Scatter fraction and depth dose were calculated. For powder diffraction, the polycapillary optics provide clean Gaussian peaks, which result in angular resolution that is much smaller than the peak width due to the beam convergence. Powder diffraction (also called coherent scatter) without optics can also be used to distinguish between tissue types that, because they have different nanoscale structures, scatter at different angles. Measurements were performed on the development of coherent scatter imaging to provide tissue type information in mammography. Atomic coordinates from x-ray diffraction data were used to study the nuclear quadrupole interactions and nature of molecular binding in DNA/RNA nucleobases and molecular solid BF3 systems.

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

NASA Astrophysics Data System (ADS)

Shi, Chenyang

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

Small-angle scattering of polychromatic X-rays: effects of bandwidth, spectral shape and high harmonics.

PubMed

Chen, Sen; Luo, Sheng Nian

2018-03-01

Polychromatic X-ray sources can be useful for photon-starved small-angle X-ray scattering given their high spectral fluxes. Their bandwidths, however, are 10-100 times larger than those using monochromators. To explore the feasibility, ideal scattering curves of homogeneous spherical particles for polychromatic X-rays are calculated and analyzed using the Guinier approach, maximum entropy and regularization methods. Monodisperse and polydisperse systems are explored. The influence of bandwidth and asymmetric spectra shape are explored via Gaussian and half-Gaussian spectra. Synchrotron undulator spectra represented by two undulator sources of the Advanced Photon Source are examined as an example, as regards the influence of asymmetric harmonic shape, fundamental harmonic bandwidth and high harmonics. The effects of bandwidth, spectral shape and high harmonics on particle size determination are evaluated quantitatively.

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

PubMed

Pillon, Monica C; Guarné, Alba

2017-11-01

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

Electronic and magnetic properties of manganite thin films with different compositions and its correlation with transport properties: An X-ray resonant magnetic scattering study

DOE PAGES

Singh, Surendra; Freeland, J. W.; Fitzsimmons, M. R.; ...

2014-12-08

Here, we present x-ray resonant magnetic dichroism and x-ray resonant magnetic scattering measurements of the temperature dependence of magnetism in Pr-doped La-Ca-Mn-O films grown on (110) NdGaO3 substrates. We observed thermal hysteresis of the ferromagnetism in one film that also showed large thermal hysteresis of ~18K in transport measurements. While in a second film of a different nominal chemistry, which showed very small thermal hysteresis ~3K in transport measurements, no thermal hysteresis of the ferromagnetism was observed. As a result, these macroscopic properties are correlated with evolution of surface magnetization across metal insulator transition for these films as observed bymore » soft x-ray resonant magnetic scattering measurements.« less

Small-angle scattering of polychromatic X-rays: effects of bandwidth, spectral shape and high harmonics

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

Chen, Sen; Luo, Sheng-Nian

Polychromatic X-ray sources can be useful for photon-starved small-angle X-ray scattering given their high spectral fluxes. Their bandwidths, however, are 10–100 times larger than those using monochromators. To explore the feasibility, ideal scattering curves of homogeneous spherical particles for polychromatic X-rays are calculated and analyzed using the Guinier approach, maximum entropy and regularization methods. Monodisperse and polydisperse systems are explored. The influence of bandwidth and asymmetric spectra shape are exploredviaGaussian and half-Gaussian spectra. Synchrotron undulator spectra represented by two undulator sources of the Advanced Photon Source are examined as an example, as regards the influence of asymmetric harmonic shape, fundamentalmore » harmonic bandwidth and high harmonics. The effects of bandwidth, spectral shape and high harmonics on particle size determination are evaluated quantitatively.« less

Design and performance of BOREAS, the beamline for resonant X-ray absorption and scattering experiments at the ALBA synchrotron light source

DOE PAGES

Barla, Alessandro; Nicolas, Josep; Cocco, Daniele; ...

2016-10-07

The optical design of the BOREAS beamline operating at the ALBA synchrotron radiation facility is described. BOREAS is dedicated to resonant X-ray absorption and scattering experiments using soft X-rays, in an unusually extended photon energy range from 80 to above 4000 eV, and with full polarization control. Its optical scheme includes a fixed-included-angle, variable-line-spacing grating monochromator and a pair of refocusing mirrors, equipped with benders, in a Kirkpatrick–Baez arrangement. It is equipped with two end-stations, one for X-ray magnetic circular dichroism and the other for resonant magnetic scattering. In conclusion, the commissioning results show that the expected beamline performance ismore » achieved both in terms of energy resolution and of photon flux at the sample position.« less

Phonon spectroscopy with sub-meV resolution by femtosecond x-ray diffuse scattering

DOE PAGES

Zhu, Diling; Robert, Aymeric; Henighan, Tom; ...

2015-08-10

We present a reconstruction of the transverse acoustic phonon dispersion of germanium from femtosecond time-resolved x-ray diffuse scattering measurements at the Linac Coherent Light Source. We demonstrate an energy resolution of 0.3 meV with a momentum resolution of 0.01 nm -1 using 10-keV x rays with a bandwidth of ~ 1 eV. This high resolution was achieved simultaneously for a large section of reciprocal space including regions closely following three of the principal symmetry directions. The phonon dispersion was reconstructed with less than 3 h of measurement time, during which neither the x-ray energy, the sample orientation, nor the detectormore » position were scanned. In conclusion, these results demonstrate how time-domain measurements can complement conventional frequency domain inelastic-scattering techniques.« less

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

PubMed Central

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

2013-01-01

X-ray absorption and scattering spectroscopies involving the 3d transition-metal K- and L-edges have a long history in studying inorganic and bioinorganic molecules. However, there have been very few studies using the M-edges, which are below 100 eV. Synchrotron-based X-ray sources can have higher energy resolution at M-edges. M-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) could therefore provide complementary information to K- and L-edge spectroscopies. In this study, M 2,3-edge XAS on several Co, Ni and Cu complexes are measured and their spectral information, such as chemical shifts and covalency effects, are analyzed and discussed. In addition, M 2,3-edge RIXS on NiO, NiF2 and two other covalent complexes have been performed and different d–d transition patterns have been observed. Although still preliminary, this work on 3d metal complexes demonstrates the potential to use M-edge XAS and RIXS on more complicated 3d metal complexes in the future. The potential for using high-sensitivity and high-resolution superconducting tunnel junction X-ray detectors below 100 eV is also illustrated and discussed. PMID:23765304

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

PubMed

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

2013-07-01

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

Investigation of the structure of unilamellar dimyristoylphosphatidylcholine vesicles in aqueous sucrose solutions by small-angle neutron and X-ray scattering

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

Kiselev, M. A., E-mail: elena@jinr.ru; Zemlyanaya, E. V.; Zhabitskaya, E. I.

2015-01-15

The structure of a polydispersed population of unilamellar dimyristoylphosphatidylcholine (DMPC) vesicles in sucrose solutions has been investigated by small-angle neutron scattering (SANS) and small-angle X-ray scattering (SAXS). Calculations within the model of separated form factors (SFF) show that the structure of the vesicle system depends strongly on the sucrose concentration.

X-ray radiation from nonlinear Thomson scattering of an intense femtosecond laser on relativistic electrons in a helium plasma.

PubMed

Ta Phuoc, K; Rousse, A; Pittman, M; Rousseau, J P; Malka, V; Fritzler, S; Umstadter, D; Hulin, D

2003-11-07

We have generated x-ray radiation from the nonlinear Thomson scattering of a 30 fs/1.5 J laser beam on plasma electrons. A collimated x-ray radiation with a broad continuous spectrum peaked at 0.15 keV with a significant tail up to 2 keV has been observed. These characteristics are found to depend strongly on the laser strength parameter a(0). This radiative process is dominant for a(0) greater than unity at which point the relativistic scattering of the laser light originates from MeV energy electrons inside the plasma.

Insights into the Distinct Lithiation/Sodiation of Porous Cobalt Oxide by in Operando Synchrotron X-ray Techniques and Ab Initio Molecular Dynamics Simulations.

PubMed

Xu, Gui-Liang; Sheng, Tian; Chong, Lina; Ma, Tianyuan; Sun, Cheng-Jun; Zuo, Xiaobing; Liu, Di-Jia; Ren, Yang; Zhang, Xiaoyi; Liu, Yuzi; Heald, Steve M; Sun, Shi-Gang; Chen, Zonghai; Amine, Khalil

2017-02-08

Sodium-ion batteries (SIBs) have been considered as one of the promising power source candidates for the stationary storage industries owing to the much lower cost of sodium than lithium. It is well-known that the electrode materials largely determine the energy density of the battery systems. However, recent discoveries on the electrode materials showed that most of them present distinct lithium and sodium storage performance, which is not yet well understood. In this work, we performed a comparative understanding on the structural changes of porous cobalt oxide during its electrochemical lithiation and sodiation process by in operando synchrotron small angel X-ray scattering, X-ray diffraction, and X-ray absorption spectroscopy. It was found that compared to the lithiation process, the porous cobalt oxide undergoes less pore structure changes, oxidation state, and local structure changes as well as crystal structure evolution during its sodiation process, which is attributed to the intrinsic low sodiation activity of cobalt oxide as evidenced by ab initio molecular dynamics simulations. Moreover, it was indicated that the sodiation activity of metal sulfides is higher than that of metal oxides, indicating a better candidate for SIBs. Such understanding is crucial for future design and improvement of high-performance electrode materials for SIBs.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

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

Tanzi, Luana; Ramondo, Fabio, E-mail: fabio.ramondo@univaq.it; Caminiti, Ruggero

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations andmore » anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.« less

Feasibility study of the neutron dose for real-time image-guided proton therapy: A Monte Carlo study

NASA Astrophysics Data System (ADS)

Kim, Jin Sung; Shin, Jung Suk; Kim, Daehyun; Shin, Eunhyuk; Chung, Kwangzoo; Cho, Sungkoo; Ahn, Sung Hwan; Ju, Sanggyu; Chung, Yoonsun; Jung, Sang Hoon; Han, Youngyih

2015-07-01

Two full rotating gantries with different nozzles (multipurpose nozzle with MLC, scanning dedicated nozzle) for a conventional cyclotron system are installed and being commissioned for various proton treatment options at Samsung Medical Center in Korea. The purpose of this study is to use Monte Carlo simulation to investigate the neutron dose equivalent per therapeutic dose, H/D, for X-ray imaging equipment under various treatment conditions. At first, we investigated the H/D for various modifications of the beamline devices (scattering, scanning, multi-leaf collimator, aperture, compensator) at the isocenter and at 20, 40 and 60 cm distances from the isocenter, and we compared our results with those of other research groups. Next, we investigated the neutron dose at the X-ray equipment used for real-time imaging under various treatment conditions. Our investigation showed doses of 0.07 ~ 0.19 mSv/Gy at the X-ray imaging equipment, depending on the treatment option and interestingly, the 50% neutron dose reduction was observed due to multileaf collimator during proton scanning treatment with the multipurpose nozzle. In future studies, we plan to measure the neutron dose experimentally and to validate the simulation data for X-ray imaging equipment for use as an additional neutron dose reduction method.

SU-C-209-03: Anti-Scatter Grid-Line Artifact Minimization for Removing the Grid Lines for Three Different Grids Used with a High Resolution CMOS Detector

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

Rana, R; Bednarek, D; Rudin, S

Purpose: Demonstrate the effectiveness of an anti-scatter grid artifact minimization method by removing the grid-line artifacts for three different grids when used with a high resolution CMOS detector. Method: Three different stationary x-ray grids were used with a high resolution CMOS x-ray detector (Dexela 1207, 75 µm pixels, sensitivity area 11.5cm × 6.5cm) to image a simulated artery block phantom (Nuclear Associates, Stenosis/Aneurysm Artery Block 76–705) combined with a frontal head phantom used as the scattering source. The x-ray parameters were 98kVp, 200mA, and 16ms for all grids. With all the three grids, two images were acquired: the first formore » a scatter-less flat field including the grid and the second of the object with the grid which may still have some scatter transmission. Because scatter has a low spatial frequency distribution, it was represented by an estimated constant value as an initial approximation and subtracted from the image of the object with grid before dividing by an average frame of the grid flat-field with no scatter. The constant value was iteratively changed to minimize residual grid-line artifact. This artifact minimization process was used for all the three grids. Results: Anti-scatter grid lines artifacts were successfully eliminated in all the three final images taken with the three different grids. The image contrast and CNR were also compared before and after the correction, and also compared with those from the image of the object when no grid was used. The corrected images showed an increase in CNR of approximately 28%, 33% and 25% for the three grids, as compared to the images when no grid at all was used. Conclusion: Anti-scatter grid-artifact minimization works effectively irrespective of the specifications of the grid when it is used with a high spatial resolution detector. Partial support from NIH Grant R01-EB002873 and Toshiba Medical Systems Corp.« less

Monte Carlo simulation of photon buildup factors for shielding materials in diagnostic x-ray facilities.

PubMed

Kharrati, Hedi; Agrebi, Amel; Karoui, Mohamed Karim

2012-10-01

A simulation of buildup factors for ordinary concrete, steel, lead, plate glass, lead glass, and gypsum wallboard in broad beam geometry for photons energies from 10 keV to 150 keV at 5 keV intervals is presented. Monte Carlo N-particle radiation transport computer code has been used to determine the buildup factors for the studied shielding materials. An example concretizing the use of the obtained buildup factors data in computing the broad beam transmission for tube potentials at 70, 100, 120, and 140 kVp is given. The half value layer, the tenth value layer, and the equilibrium tenth value layer are calculated from the broad beam transmission for these tube potentials. The obtained values compared with those calculated from the published data show the ability of these data to predict shielding transmission curves. Therefore, the buildup factors data can be combined with primary, scatter, and leakage x-ray spectra to provide a computationally based solution to broad beam transmission for barriers in shielding x-ray facilities.

Monte Carlo simulation of photon buildup factors for shielding materials in diagnostic x-ray facilities

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

Kharrati, Hedi; Agrebi, Amel; Karoui, Mohamed Karim

2012-10-15

Purpose: A simulation of buildup factors for ordinary concrete, steel, lead, plate glass, lead glass, and gypsum wallboard in broad beam geometry for photons energies from 10 keV to 150 keV at 5 keV intervals is presented. Methods: Monte Carlo N-particle radiation transport computer code has been used to determine the buildup factors for the studied shielding materials. Results: An example concretizing the use of the obtained buildup factors data in computing the broad beam transmission for tube potentials at 70, 100, 120, and 140 kVp is given. The half value layer, the tenth value layer, and the equilibrium tenthmore » value layer are calculated from the broad beam transmission for these tube potentials. Conclusions: The obtained values compared with those calculated from the published data show the ability of these data to predict shielding transmission curves. Therefore, the buildup factors data can be combined with primary, scatter, and leakage x-ray spectra to provide a computationally based solution to broad beam transmission for barriers in shielding x-ray facilities.« less

Compact X-ray sources: X-rays from self-reflection

NASA Astrophysics Data System (ADS)

Mangles, Stuart P. D.

2012-05-01

Laser-based particle acceleration offers a way to reduce the size of hard-X-ray sources. Scientists have now developed a simple scheme that produces a bright flash of hard X-rays by using a single laser pulse both to generate and to scatter an electron beam.

Development of a hard x-ray focal plane compton polarimeter: a compact polarimetric configuration with scintillators and Si photomultipliers

NASA Astrophysics Data System (ADS)

Chattopadhyay, T.; Vadawale, S. V.; Goyal, S. K.; Mithun, N. P. S.; Patel, A. R.; Shukla, R.; Ladiya, T.; Shanmugam, M.; Patel, V. R.; Ubale, G. P.

2016-02-01

X-ray polarization measurement of cosmic sources provides two unique parameters namely degree and angle of polarization which can probe the emission mechanism and geometry at close vicinity of the compact objects. Specifically, the hard X-ray polarimetry is more rewarding because the sources are expected to be intrinsically highly polarized at higher energies. With the successful implementation of Hard X-ray optics in NuSTAR, it is now feasible to conceive Compton polarimeters as focal plane detectors. Such a configuration is likely to provide sensitive polarization measurements in hard X-rays with a broad energy band. We are developing a focal plane hard X-ray Compton polarimeter consisting of a plastic scintillator as active scatterer surrounded by a cylindrical array of CsI(Tl) scintillators. The scatterer is 5 mm diameter and 100 mm long plastic scintillator (BC404) viewed by normal PMT. The photons scattered by the plastic scatterer are collected by a cylindrical array of 16 CsI(Tl) scintillators (5 mm × 5 mm × 150 mm) which are read by Si Photomultiplier (SiPM). Use of the new generation SiPMs ensures the compactness of the instrument which is essential for the design of focal plane detectors. The expected sensitivity of such polarimetric configuration and complete characterization of the plastic scatterer, specially at lower energies have been discussed in [11, 13]. In this paper, we characterize the CsI(Tl) absorbers coupled to SiPM. We also present the experimental results from the fully assembled configuration of the Compton polarimeter.

Rayleigh, Compton and K-shell radiative resonant Raman scattering in 83Bi for 88.034 keV γ-rays

NASA Astrophysics Data System (ADS)

Kumar, Sanjeev; Sharma, Veena; Mehta, D.; Singh, Nirmal

2007-11-01

The Rayleigh, Compton and K-shell radiative resonant Raman scattering cross-sections for the 88.034 keV γ-rays have been measured in the 83Bi (K-shell binding energy = 90.526 keV) element. The measurements have been performed at 130° scattering angle using reflection-mode geometrical arrangement involving the 109Cd radioisotope as photon source and an LEGe detector. Computer simulations were exercised to determine distributions of the incident and emission angles, which were further used in evaluation of the absorption corrections for the incident and emitted photons in the target. The measured cross-sections for the Rayleigh scattering are compared with the modified form-factors (MFs) corrected for the anomalous-scattering factors (ASFs) and the S-matrix calculations; and those for the Compton scattering are compared with the Klein-Nishina cross-sections corrected for the non-relativistic Hartree-Fock incoherent scattering function S(x, Z). The ratios of the measured KL2, KL3, KM and KN2,3 radiative resonant Raman scattering cross-sections are found to be in general agreement with those of the corresponding measured fluorescence transition probabilities.

Kevin Yager on the Nanoscience of Studying Scattered X-Rays

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

Yager, Kevin

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

Kevin Yager on the Nanoscience of Studying Scattered X-Rays

ScienceCinema

Yager, Kevin

2018-01-16

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

Optimization of the design of X-Calibur for a long-duration balloon flight and results from a one-day test flight

NASA Astrophysics Data System (ADS)

Kislat, Fabian; Abarr, Quin; Beheshtipour, Banafsheh; De Geronimo, Gianluigi; Dowkontt, Paul; Tang, Jason; Krawczynski, Henric

2018-01-01

X-ray polarimetry promises exciting insights into the physics of compact astrophysical objects by providing two observables: the polarization fraction and angle as function of energy. X-Calibur is a balloon-borne hard x-ray scattering polarimeter for the 15- to 60-keV energy range. After the successful test flight in September 2016, the instrument is now being prepared for a long-duration balloon (LDB) flight in December 2018 through January 2019. During the LDB flight, X-Calibur will make detailed measurements of the polarization of Vela X-1 and constrain the polarization of a sample of between 4 and 9 additional sources. We describe the upgraded polarimeter design, including the use of a beryllium scattering element, lower-noise front-end electronics, and an improved fully active CsI(Na) anticoincidence shield, which will significantly increase the instrument sensitivity. We present estimates of the improved polarimeter performance based on simulations and laboratory measurements. We present some of the results from the 2016 flight and show that we solved several problems, which led to a reduced sensitivity during the 2016 flight. We end with a description of the planned Vela X-1 observations, including a Swift/BAT-guided observation strategy.

2011 U.S. National School on Neutron and X-ray Scattering

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

Lang, Jonathan; te Vethuis, Suzanne; Ekkebus, Allen E

The 13th annual U.S. National School on Neutron and X-ray Scattering was held June 11 to 25, 2011, at both Oak Ridge and Argonne National Laboratories. This school brought together 65 early career graduate students from 56 different universities in the US and provided them with a broad introduction to the techniques available at the major large-scale neutron and synchrotron x-ray facilities. This school is focused primarily on techniques relevant to the physical sciences, but also touches on cross-disciplinary bio-related scattering measurements. During the school, students received lectures by over 30 researchers from academia, industry, and national laboratories and participatedmore » in a number of short demonstration experiments at Argonne's Advanced Photon Source (APS) and Oak Ridge's Spallation neutron Source (SNS) and High Flux Isotope Reactor (HFIR) facilities to get hands-on experience in using neutron and synchrotron sources. The first week of this year's school was held at Oak Ridge National Lab, where Lab director Thom Mason welcomed the students and provided a shitorical perspective of the neutron and x-ray facilities both at Oak Ridge and Argonne. The first few days of the school were dedicated to lectures laying out the basics of scattering theory and the differences and complementarity between the neutron and x-ray probes given by Sunil Sinha. Jack Carpenter provided an introduction into how neutrons are generated and detected. After this basic introduction, the students received lectures each morning on specific techniques and conducted demonstration experiments each afternoon on one of 15 different instruments at either the SNS or HFIR. Some of the topics covered during this week of the school included inelastic neutron scattering by Bruce Gaulin, x-ray and neutron reflectivity by Chuck Majkrazak, small-angle scattering by Volker Urban, powder diffraction by Ashfia Huq and diffuse scattering by Gene Ice.« less

X-ray and Neutron Scattering Study of the Formation of Core–Shell-Type Polyoxometalates

DOE PAGES

Yin, Panchao; Wu, Bin; Mamontov, Eugene; ...

2016-02-05

A typical type of core-shell polyoxometalates can be obtained through the Keggin-type polyoxometalate-templated growth of a layer of spherical shell structure of {Mo 72Fe 30}. Small angle X-ray scattering is used to study the structural features and stability of the core-shell structures in aqueous solutions. Time-resolved small angle X-ray scattering is applied to monitor the synthetic reactions and a three-stage formation mechanism is proposed to describe the synthesis of the core-shell polyoxometalates based on the monitoring results. Quasi-elastic and inelastic neutron scattering are used to probe the dynamics of water molecules in the core-shell structures and two different types ofmore » water molecules, the confined and structured water, are observed. These water molecules play an important role in bridging core and shell structures and stabilizing the cluster structures. A typical type of core shell polyoxometalates can be obtained through the Keggin-type polyoxometalate-templated growth of a layer of spherical shell structure of {Mo 72Fe 30}. Small-angle X-ray scattering is used to study the structural features and stability of the core shell structures in aqueous solutions. Time-resolved small-angle X-ray scattering is applied to monitor the synthetic reactions, and a three-stage formation mechanism is proposed to describe the synthesis of the core shell polyoxometalates based on the monitoring results. New protocols have been developed by fitting the X-ray data with custom physical models, which provide more convincing, objective, and completed data interpretation. Quasi-elastic and inelastic neutron scattering are used to probe the dynamics of water molecules in the core shell structures, and two different types of water molecules, the confined and structured water, are observed. These water molecules play an important role in bridging core and shell structures and stabilizing the cluster structures.« less

Observational Aspects of Hard X-ray Polarimetry

NASA Astrophysics Data System (ADS)

Chattopadhyay, Tanmoy

2016-04-01

Sensitive polarization measurements in X-ray may address a wealth of astrophysical phenomena, which so far remain beyond our understanding through available X-ray spectroscopic, imaging, and timing studies. Though scientific potential of X-ray polarimetry was realized long ago, there has not been any significant advancement in this field for the last four decades since the birth of X-ray astronomy. The only successful polarization measurement in X-rays dates back to 1976, when a Bragg polarimeter onboard OSO-8 measured polarization of Crab nebula. Primary reason behind the lack in progress is its extreme photon hungry nature, which results in poor sensitivity of the polarimeters. Recently, in the last decade or so, with the advancement in detection technology, X-ray polarimetry may see a significant progress in near future, especially in soft X-rays with the invention of photoelectron tracking polarimeters. Though photoelectric polarimeters are expected to provide sensitive polarization measurements of celestial X-ray sources, they are sensitive only in soft X-rays, where the radiation from the sources is dominated by thermal radiation and therefore expected to be less polarized. On the other hand, in hard X-rays, sources are ex-pected to be highly polarized due to the dominance of nonthermal emission over its thermal counterpart. Moreover, polarization measurements in hard X-rays promises to address few interesting scientific issues regarding geometry of corona for black hole sources, emission mechanism responsible for the higher energy peak in the blazars, accretion geometry close to the magnetic poles in accreting neutron star systems and acceleration mechanism in solar flares. Compton polarimeters provide better sensitivity than photoelectric polarimeters in hard X-rays with a broad energy band of operation. Recently, with the development of hard X-ray focusing optics e.g. NuSTAR, Astro-H, it is now possible to conceive Compton polarimeters at the focal plane of such hard X-ray telescopes, which may provide sensitive polarization measurements due to flux concentration in hard X-rays with a very low background. On the other hand, such a configuration ensures implementation of an optimized geometry close to an ideal one for the Compton polarimeters. In this context, we initiated the development of a focal plane Compton polarimeter, consisting of a plastic scatterer surrounded by a cylindrical array of CsI(Tl) scintillators. Geant-4 simulations of the planned configuration estimates 1% MDP for a 100 mCrab source in 1 million seconds of exposure. Sensitivity of the instrument is found to be critically dependent on the lower energy detection limit of the plastic scatterer; lower the threshold, better is the sensitivity. In the actual experiment, the plastic is readout by a photomultiplier tube procured from Saint-Gobain. We carried out extensive experiments to characterize the plastic especially for lower energy depositions. The CsI(Tl) scintillators are readout by Si photomultipliers (SiPM). SiPMs are small in size and robust and therefore provide the compactness necessary for the designing of focal plane detectors. Each of the CsI(Tl)-SiPM systems was characterized precisely to estimate their energy threshold and detection probability along the length of the scintillators away from SiPM. Finally, we integrated the Compton polarimeter and tested its response to polarized and unpolarized radiation and compared the experimental results with Geant-4 simulation. Despite the growing realization of the scientific values of X-ray polarimetry and the efforts in developing sensitive X-ray polarimeters, there has not been a single dedicated X-ray polarimetry mission planned in near future. In this scenario, it is equally important to attempt polarization measurements from the existing or planned instruments which are not meant for X-ray polarization measurements but could be sensitive to it. There have been several attempts in past in retrieving polarization information from few of such spectroscopic instruments like RHESSI, INTEGRAL-IBIS, INTEGRAL-SPI. Cadmium Zinc Telluride Imager (CZTI) onboard Astrosat, India's first astronomical mission, is one of such instruments which is expected to provide sensitive polarization measurements for bright X-ray sources. CZTI consists of 64 CZT detector modules, each of which is 5 mm thick and 4 cm × 4 cm in size. Each CZT module is subdivided into 256 pixels with pixel pitch of 2.5 mm. Due to its pixelation nature and significant Compton scattering efficiency at energies beyond 100 keV, CZTI can work as a sensitive Compton polarimeter in hard X-rays. Detailed Geant-4 simulations and polarization experiments with the flight configuration of CZTI show that CZTI will have significant polarization measurement capability for bright sources in hard X-rays. CZTI is primarily a spectroscopic instrument with coded mask imaging. To properly utilize the spectroscopic capabilities of CZT detectors, it is important to generate accurate response matrix for CZTI, which in turn requires precise modelling of the CZT lines shapes for monoenergetic X-ray interaction. CZT detectors show an extended lower energy tail of an otherwise Gaussian line shape due to low mobility and lifetime of the charge carriers. On the other hand, interpixel charge sharing may also contribute to the lower energy tail making the line shape more complicated. We have developed a model to predict the line shapes from CZTI modules taking into account the mobility and lifetime of the charge carriers and charge sharing fractions. The model predicts the line shape quite well and can be used to generate pixel-wise response matrix for CZTI.

Thermodynamics of Hydrophobic Amino Acids in Solution: A Combined Experimental–Computational Study

DOE PAGES

Song, Lingshuang; Yang, Lin; Meng, Jie; ...

2016-12-29

Here, we present a joint experimental-computational study to quantitatively describe the thermodynamics of hydrophobic leucine amino acids in aqueous solution. X-ray scattering data were acquired at a series of solute and salt concentrations to effectively measure inter-leucine interactions, indicating that a major scattering peak is observed consistently at q = 0.83 Å -1. Atomistic molecular dynamics simulations were then performed and compared with the scattering data, achieving high consistency at both small and wider scattering angles (q = 0$-$1.5 Å -1). This experimental-computational consistence enables a first glimpse of the leucineleucine interacting landscape, where two leucine molecules are aligned mostlymore » in a parallel fashion, as opposed to anti-parallel, but also allows us to derive effective leucine-leucine interactions in solution. Collectively, this combined approach of employing experimental scattering and molecular simulation enables a quantitative characterization on effective inter-molecular interactions of hydrophobic amino acids, critical for protein function and dynamics such as protein folding.« less

Thermodynamics of Hydrophobic Amino Acids in Solution: A Combined Experimental–Computational Study

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

Song, Lingshuang; Yang, Lin; Meng, Jie

Here, we present a joint experimental-computational study to quantitatively describe the thermodynamics of hydrophobic leucine amino acids in aqueous solution. X-ray scattering data were acquired at a series of solute and salt concentrations to effectively measure inter-leucine interactions, indicating that a major scattering peak is observed consistently at q = 0.83 Å -1. Atomistic molecular dynamics simulations were then performed and compared with the scattering data, achieving high consistency at both small and wider scattering angles (q = 0$-$1.5 Å -1). This experimental-computational consistence enables a first glimpse of the leucineleucine interacting landscape, where two leucine molecules are aligned mostlymore » in a parallel fashion, as opposed to anti-parallel, but also allows us to derive effective leucine-leucine interactions in solution. Collectively, this combined approach of employing experimental scattering and molecular simulation enables a quantitative characterization on effective inter-molecular interactions of hydrophobic amino acids, critical for protein function and dynamics such as protein folding.« less

POLAR: Design of a novel X-ray polarimeter based on plastic scintillators and MAPMTs

NASA Astrophysics Data System (ADS)

Suarez-Garcia, Estela; Hajdas, Wojtek; Polar Collaboration

2009-10-01

POLAR is a space-borne hard X-ray polarimeter whose design has been optimized to measure the level of linear polarization of gamma-ray bursts (GRB) in the energy range of 50-500 keV. In POLAR, the GRB photons undergo Compton scattering in a target constituted by 1600 plastic scintillator bars. The light output from the whole target is read by 25 multi-anode photomultipliers (MAPMTs). The azimuthal distribution of the scattered photons inside the target provides the information on the GRB polarization. To be able to measure polarization of photons with energy as low as 50 keV, an energy threshold for each single channel of maximum 5 keV is required. This introduces strong constraints in the photon collection efficiency. To maximize it, detailed studies of the scintillator bar surfaces and the available wrapping materials have been performed using both Monte Carlo simulations and laboratory measurements. At present, a POLAR demonstration model (2 of the 25 units of the final design) is being tested in the laboratory. The engineering-qualification model will be ready in 2010.

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

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

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

2008-09-24

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

Directional x-ray dark-field imaging of strongly ordered systems

NASA Astrophysics Data System (ADS)

Jensen, Torben Haugaard; Bech, Martin; Zanette, Irene; Weitkamp, Timm; David, Christian; Deyhle, Hans; Rutishauser, Simon; Reznikova, Elena; Mohr, Jürgen; Feidenhans'L, Robert; Pfeiffer, Franz

2010-12-01

Recently a novel grating based x-ray imaging approach called directional x-ray dark-field imaging was introduced. Directional x-ray dark-field imaging yields information about the local texture of structures smaller than the pixel size of the imaging system. In this work we extend the theoretical description and data processing schemes for directional dark-field imaging to strongly scattering systems, which could not be described previously. We develop a simple scattering model to account for these recent observations and subsequently demonstrate the model using experimental data. The experimental data includes directional dark-field images of polypropylene fibers and a human tooth slice.

Fingerprints of orbital physics in magnetic resonant inelastic X-ray scattering

NASA Astrophysics Data System (ADS)

Marra, Pasquale

2012-09-01

Orbital degrees of freedom play a major role in the physics of many strongly correlated transition metal compounds. However, they are still very difficult to access experimentally, in particular by neutron scattering. We propose here how to reveal orbital occupancies of the system ground state by magnetic resonant inelastic x-ray scattering (RIXS). This is possible because, unlike in neutron scattering, the intensity of the magnetic excitations in RIXS depends essentially on the symmetry of the orbitals where the spins are in.

Simulation and modeling of silicon pore optics for the ATHENA x-ray telescope

NASA Astrophysics Data System (ADS)

Spiga, D.; Christensen, F. E.; Bavdaz, M.; Civitani, M. M.; Conconi, P.; Della Monica Ferreira, D.; Knudsen, E. B.; Massahi, S.; Pareschi, G.; Salmaso, B.; Shortt, B.; Tayabaly, K.; Westergaard, N. J.; Wille, E.

2016-07-01

The ATHENA X-ray observatory is a large-class ESA approved mission, with launch scheduled in 2028. The technology of silicon pore optics (SPO) was selected as baseline to assemble ATHENA's optic with more than 1000 mirror modules, obtained by stacking wedged and ribbed silicon wafer plates onto silicon mandrels to form the Wolter-I configuration. Even if the current baseline design fulfills the required effective area of 2 m2 at 1 keV on-axis, alternative design solutions, e.g., privileging the field of view or the off-axis angular resolution, are also possible. Moreover, the stringent requirement of a 5 arcsec HEW angular resolution at 1 keV entails very small profile errors and excellent surface smoothness, as well as a precise alignment of the 1000 mirror modules to avoid imaging degradation and effective area loss. Finally, the stray light issue has to be kept under control. In this paper we show the preliminary results of simulations of optical systems based on SPO for the ATHENA X-ray telescope, from pore to telescope level, carried out at INAF/OAB and DTU Space under ESA contract. We show ray-tracing results, including assessment of the misalignments of mirror modules and the impact of stray light. We also deal with a detailed description of diffractive effects expected in an SPO module from UV light, where the aperture diffraction prevails, to X-rays where the surface diffraction plays a major role. Finally, we analyze the results of X-ray tests performed at the BESSY synchrotron, we compare them with surface finishing measurements, and we estimate the expected HEW degradation caused by the X-ray scattering.

Diffraction data of core-shell nanoparticles from an X-ray free electron laser

DOE PAGES

Li, Xuanxuan; Chiu, Chun -Ya; Wang, Hsiang -Ju; ...

2017-04-11

X-ray free-electron lasers provide novel opportunities to conduct single particle analysis on nanoscale particles. Coherent diffractive imaging experiments were performed at the Linac Coherent Light Source (LCLS), SLAC National Laboratory, exposing single inorganic core-shell nanoparticles to femtosecond hard-X-ray pulses. Each facetted nanoparticle consisted of a crystalline gold core and a differently shaped palladium shell. Scattered intensities were observed up to about 7 nm resolution. Analysis of the scattering patterns revealed the size distribution of the samples, which is consistent with that obtained from direct real-space imaging by electron microscopy. Furthermore, scattering patterns resulting from single particles were selected and compiledmore » into a dataset which can be valuable for algorithm developments in single particle scattering research.« less

Diffuse X-ray scattering near a two-dimensional solid–liquid phase transition at the n-hexane–water interface

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

Tikhonov, A. M.

According to experimental data on X-ray scattering and reflectometry with synchrotron radiation, a twodimensional crystallization phase transition in a monolayer of melissic acid at the n-hexane–water interface with a decrease in the temperature occurs after a wetting transition.

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

NASA Astrophysics Data System (ADS)

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

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

Line focus x-ray tubes—a new concept to produce high brilliance x-rays

NASA Astrophysics Data System (ADS)

Bartzsch, Stefan; Oelfke, Uwe

2017-11-01

Currently hard coherent x-ray radiation at high photon fluxes can only be produced with large and expensive radiation sources, such as 3rd generation synchrotrons. Especially in medicine, this limitation prevents various promising developments in imaging and therapy from being translated into clinical practice. Here we present a new concept of highly brilliant x-ray sources, line focus x-ray tubes (LFXTs), which may serve as a powerful and cheap alternative to synchrotrons and a range of other existing technologies. LFXTs employ an extremely thin focal spot and a rapidly rotating target for the electron beam which causes a change in the physical mechanism of target heating, allowing higher electron beam intensities at the focal spot. Monte Carlo simulations and numeric solutions of the heat equation are used to predict the characteristics of the LFXT. In terms of photon flux and coherence length, the performance of the line focus x-ray tube compares with inverse Compton scattering sources. Dose rates of up to 180 Gy s-1 can be reached in 50 cm distance from the focal spot. The results demonstrate that the line focus tube can serve as a powerful compact source for phase contrast imaging and microbeam radiation therapy. The production of a prototype seems technically feasible.

Enhancement of X-ray dose absorption for medical applications

NASA Astrophysics Data System (ADS)

Lim, Sara; Montenegro, Maximiliano; Nahar, Sultana; Pradhan, Anil; Barth, Rolf; Nakkula, Robin; Bell, Erica; Yu, Yan

2012-06-01

Interaction of high-Z (HZ) elements with X-rays occurs efficiently at specific resonant energies. Cross sections for photoionization rapidly decrease after the K-edge; higher energy X-rays are mostly Compton-scattered. These features restrict the energy range for the use of HZ moities for radiosensitization in cancer therapy. Conventional X-ray sources such as linear accelerators (LINAC) used in radiotherapy emit a broad spectrum up to MeV energies. We explore the dichotomy between X-ray radiotherapy in two ranges: (i) E < 100 keV including HZ sensitization, and (ii) E > 100 keV where sensitization is inefficient. We perform Monte Carlo numerical simulations of tumor tissue embedded with platinum compounds and gold nanoparticles and compute radiation dose enhancement factors (DEF) upon irradiation with 100 kV, 170 kV and 6 MV sources. Our results demonstrate that the DEF peak below 100 keV and fall sharply above 200 keV to very small values. Therefore most of the X-ray output from LINACs up to the MeV range is utilized very inefficiently. We also describe experimental studies for implementation of option (i) using Pt and Au reagents and selected cancer cell lines. Resultant radiation exposure to patients could be greatly reduced, yet still result in increased tumoricidal ability.

Magnetic x-ray scattering studies of holmium using synchro- tron radiation

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

Gibbs, D.; Moncton, D.E.; D'Amico, K.L.

1985-07-08

We present the results of magnetic x-ray scattering experiments on the rare-earth metal holmium using synchrotron radiation. Direct high-resolution measurements of the nominally incommensurate magnetic satellite reflections reveal new lock-in behavior which we explain within a simple spin-discommensuration model. As a result of magnetoelastic coupling, the spin-discommensuration array produces additional x-ray diffraction satellites. Their observation further substantiates the model and demonstrates additional advantages of synchrotron radiation for magnetic-structure studies.

Small-Angle X-ray Scattering (SAXS) Instrument Performance and Validation Using Silver Nanoparticles

DTIC Science & Technology

2016-12-01

Intercalibration of small-angle X- Ray and neutron-scattering data. Journal of Applied Crystallography . 1988;21:629–638. 7. Zhang F, Ilavsky J, Long GG...Materials Transactions A. 2009;41:1151–1158. 8. Kusz J, Bohm H. Performance of a confocal multilayer X-ray optic. Journal of Applied Crystallography ...Journal of Applied Crystallography . 2004;37:369–380. 10. Orthaber D, Bergmann A, Glatter O. SAXS experiments on absolute scale with Kratky systems using

Small Angle X ray Scattering (SAXS) Instrument Performance and Validation Using Silver Nanoparticles

DTIC Science & Technology

2016-12-01

Intercalibration of small-angle X- Ray and neutron-scattering data. Journal of Applied Crystallography . 1988;21:629–638. 7. Zhang F, Ilavsky J, Long GG...Materials Transactions A. 2009;41:1151–1158. 8. Kusz J, Bohm H. Performance of a confocal multilayer X-ray optic. Journal of Applied Crystallography ...Journal of Applied Crystallography . 2004;37:369–380. 10. Orthaber D, Bergmann A, Glatter O. SAXS experiments on absolute scale with Kratky systems using

Sub-mSV breast XACT scanner: concept and design

NASA Astrophysics Data System (ADS)

Tang, Shanshan; Ren, Liqiang; Samant, Pratik; Chen, Jian; Liu, Hong; Xiang, Liangzhong

2016-04-01

Excessive exposure to radiation increases the risk of cancer. We present the concept and design of a new imaging paradigm, X-ray induced acoustic computed tomography (XACT). Applying this innovative technology to breast imaging, one single X-ray exposure can generate a 3D acoustic image, which dramatically reduces the radiation dose to patients when compared to beast CT. A theoretical model is developed to analyze the sensitivity of XACT. A noise equivalent pressure model is used for calculating the minimal radiation dose in XACT imaging. Furthermore, K-Wave simulation is employed to study the acoustic wave propagation in breast tissue. Theoretical analysis shows that the X-ray induced acoustic signal has a 100% relative sensitivity to the X-ray absorption (given that the percentage change in the X-ray absorption coefficient yields the same percentage change in the acoustic signal amplitude), but not to X-ray scattering. The final detection sensitivity is primarily limited by the thermal noise. The radiation dose can be reduced by a factor of 100 compared with the newly FDA approved breast CT. Reconstruction result shows that breast calcification with diameter of 80 μm can be observed in XACT image by using ultrasound transducers with 5.5 MHz center frequency. Therefore, with the proposed innovative technology, one can potentially reduce radiation dose to patient in breast imaging as compared with current x-ray modalities.

Plasma instability control toward high fluence, high energy x-ray continuum source

NASA Astrophysics Data System (ADS)

Poole, Patrick; Kirkwood, Robert; Wilks, Scott; Blue, Brent

2017-10-01

X-ray source development at Omega and NIF seeks to produce powerful radiation with high conversion efficiency for material effects studies in extreme fluence environments. While current K-shell emission sources can achieve tens of kJ on NIF up to 22 keV, the conversion efficiency drops rapidly for higher Z K-alpha energies. Pulsed power devices are efficient generators of MeV bremsstrahlung x-rays but are unable to produce lower energy photons in isolation, and so a capability gap exists for high fluence x-rays in the 30 - 100 keV range. A continuum source under development utilizes instabilities like Stimulated Raman Scattering (SRS) to generate plasma waves that accelerate electrons into high-Z converter walls. Optimizing instabilities using existing knowledge on their elimination will allow sufficiently hot and high yield electron distributions to create a superior bremsstrahlung x-ray source. An Omega experiment has been performed to investigate the optimization of SRS and high energy x-rays using Au hohlraums with parylene inner lining and foam fills, producing 10× greater x-ray yield at 50 keV than conventional direct drive experiments on the facility. Experiment and simulation details on this campaign will be presented. This work was performed under the auspices of the US DoE by LLNL under Contract No. DE-AC52-07NA27344.

Evaluation of partial coherence correction in X-ray ptychography

DOE PAGES

Burdet, Nicolas; Shi, Xiaowen; Parks, Daniel; ...

2015-02-23

Coherent X-ray Diffraction Imaging (CDI) and X-ray ptychography both heavily rely on the high degree of spatial coherence of the X-ray illumination for sufficient experimental data quality for reconstruction convergence. Nevertheless, the majority of the available synchrotron undulator sources have a limited degree of partial coherence, leading to reduced data quality and a lower speckle contrast in the coherent diffraction patterns. It is still an open question whether experimentalists should compromise the coherence properties of an X-ray source in exchange for a higher flux density at a sample, especially when some materials of scientific interest are relatively weak scatterers. Amore » previous study has suggested that in CDI, the best strategy for the study of strong phase objects is to maintain a high degree of coherence of the illuminating X-rays because of the broadening of solution space resulting from the strong phase structures. In this article, we demonstrate the first systematic analysis of the effectiveness of partial coherence correction in ptychography as a function of the coherence properties, degree of complexity of illumination (degree of phase diversity of the probe) and sample phase complexity. We have also performed analysis of how well ptychographic algorithms refine X-ray probe and complex coherence functions when those variables are unknown at the start of reconstructions, for noise-free simulated data, in the case of both real-valued and highly-complex objects.« less

Measurement and Interpretation of Diffuse Scattering in X-Ray Diffraction for Macromolecular Crystallography

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

Wall, Michael E.

X-ray diffraction from macromolecular crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering reflects the mean electron density in the unit cells of the crystal. The diffuse scattering arises from correlations in the variations of electron density that may occur from one unit cell to another, and therefore contains information about collective motions in proteins.

Synchrotron x-ray high energy PDF and tomography studies for gallium melts under high-pressure conditions

NASA Astrophysics Data System (ADS)

Liu, H.; Liu, L. L.; Li, R.; Li, L.

2015-12-01

Liquid gallium exhibits unusual and unique physical properties. A rich polymorphism and metastable modifications of solid Ga have been discovered and a number of studies of liquid gallium under high pressure conditions were reported. However, some fundamental properties, such as the equation of state (EoS) of Ga melt under extreme conditions remain unclear. To compare to the previous reports, we performed the pair distribution function (PDF) study using diamond anvil cell, in which synchrotron high-energy x-ray total scattering data, combined with reverse Monte Carlo simulation, was used to study the microstructure and EoS of liquid gallium under high pressure at room temperature conditions. The EoS of Ga melt, which was measured from synchrotron x-ray tomography method at room temperature, was used to avoid the potential relatively big errors for the density estimation from the reverse Monte Carlo simulation with the mathematical fit to the measured structure factor data. The volume change of liquid gallium have been studied as a function of pressure and temperature up to 5 GPa at 370 K using synchrotron x-ray microtomography combined with energy dispersive x-ray diffraction (EDXRD) techniques using Drickamer press. The directly measured P-V-T curves were obtained from 3D tomography reconstruction data. The existence of possible liquid-liquid phase transition regions is proposed based on the abnormal compressibility and local structure change in Ga melts.

Investigation of electron-loss and photon scattering correction factors for FAC-IR-300 ionization chamber

NASA Astrophysics Data System (ADS)

Mohammadi, S. M.; Tavakoli-Anbaran, H.; Zeinali, H. Z.

2017-02-01

The parallel-plate free-air ionization chamber termed FAC-IR-300 was designed at the Atomic Energy Organization of Iran, AEOI. This chamber is used for low and medium X-ray dosimetry on the primary standard level. In order to evaluate the air-kerma, some correction factors such as electron-loss correction factor (ke) and photon scattering correction factor (ksc) are needed. ke factor corrects the charge loss from the collecting volume and ksc factor corrects the scattering of photons into collecting volume. In this work ke and ksc were estimated by Monte Carlo simulation. These correction factors are calculated for mono-energy photon. As a result of the simulation data, the ke and ksc values for FAC-IR-300 ionization chamber are 1.0704 and 0.9982, respectively.

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

PubMed Central

Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; Wall, Michael E.; Jackson, Colin J.; Sauter, Nicholas K.; Adams, Paul D.; Urzhumtsev, Alexandre; Fraser, James S.

2015-01-01

Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier’s equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophos­phodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis. PMID:26249347

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

DOE PAGES

Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; ...

2015-07-28

Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier'smore » equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. In addition, these methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.« less

Thermal vibrations in the metallic glass Cu64Zr36

NASA Astrophysics Data System (ADS)

Schönfeld, Bernd; Zemp, Jérôme; Stuhr, Uwe

2017-01-01

Neutrons with 14.7 and 34 meV energy were used to determine the elastic and inelastic part of the structure factor for the metallic glass Cu64Zr36 at 250 K. Based on the temperature dependence of the elastic scattering between 150 K and RT, an average mean-square displacement < {{u}2}> =0.027(3) ~{{{\\mathringA}}2} at 250 K is obtained. The experimental scattering-vector dependence of inelastic scattering in reference to elastic scattering is found to be well described by the Debye model. Both results are supported by molecular dynamics simulations. A procedure is presented to separate the elastic part also in total x-ray scattering. This allows the smearing of structural information due to thermal vibrations to be eliminated.

Scatter Reduction In Conventional Radiographic Tomography Using Rotating Apertures

NASA Astrophysics Data System (ADS)

Rudin, Stephen; Bednarek, Daniel R.

1981-08-01

Since images in conventional radiographic tomography are in-herently low in subject contrast, it is essential that scattered radiation be prevented from reaching the image receptor. Scanning beam or slit radiographic techniques are known to be the most efficient scatter elimination methods, yet have been inapplicable to this area of radiography. In this work it is shown that the scanning beam method using rotating aperture wheel (RAW) devices can be used in conventional tomography. One coder wheel between the x-ray tube and patient and two scatter discriminator wheels between the patient and image recep-tor form sections of the RAW "projection cone" with the lines of radia-tion from the x-ray source forming the "flux pyramid." As long as the projection cone follows the motion of the x-ray flux pyramid (with the ratios of the distances between the x-ray source, RAWs, patient, and image receptor kept constant throughout the motion) any RAW pattern may be used. Simple relations are given which describe the geometric constraints for various tomographic motions. As in any application of scanning slit techniques, it is possible to use the excellent scatter elimination capabilities of a RAW device either to improve image contrast or to reduce patient dose.

Long Periodic Structure of a Room-Temperature Ionic Liquid by High-Pressure Small-Angle X-Ray Scattering and Wide-Angle X-Ray Scattering: 1-Decyl-3-Methylimidazolium Chloride.

PubMed

Abe, Hiroshi; Hamaya, Nozomu; Koyama, Yoshihiro; Kishimura, Hiroaki; Takekiyo, Takahiro; Yoshimura, Yukihiro; Wakabayashi, Daisuke; Funamori, Nobumasa; Matsuishi, Kiyoto

2018-04-23

The Bragg reflections of 1-decyl-3-methylimidazolium chloride ([C 10 mim][Cl]), a room-temperature ionic liquid, are observed in a lowly scattered wavevector (q) region using high-pressure (HP) small-angle X-ray scattering methods. The HP crystal of [C 10 mim][Cl] was characterized by an extremely long periodic structure. The peak position at the lowest q (1.4 nm -1 ) was different from that of the prepeak observed in the liquid state (2.3 nm -1 ). Simultaneously, Bragg reflections at high-q were detected using HP wide-angle X-ray scattering. The longest lattice constant was estimated to be 4.3 nm using structural analysis. The crystal structure of HP differed from that of the low-temperature (LT) crystal and the LT liquid crystal. With increasing pressure, Bragg reflections in the high-q component became much broader, and were accompanied by phase transition, although those in the low-q component were observed to be relatively sharp. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

X-ray Survey of Centaurus A.

PubMed

Byram, E T; Chubb, T A; Friedman, H

1970-07-24

An x-ray survey of Centaurus A has given marginal evidence of its x-ray flux. If taken as an upper limit on inverse Compton x-rays generated by scattering interactions between relativistic electrons and cosmological background photons, the observation implies an upper limit of close to 3 degrees K for the background radiation temperature.

Dynamic Conformations of Nucleosome Arrays in Solution from Small-Angle X-ray Scattering

NASA Astrophysics Data System (ADS)

Howell, Steven C.

Chromatin conformation and dynamics remains unsolved despite the critical role of the chromatin in fundamental genetic functions such as transcription, replication, and repair. At the molecular level, chromatin can be viewed as a linear array of nucleosomes, each consisting of 147 base pairs (bp) of double-stranded DNA (dsDNA) wrapped around a protein core and connected by 10 to 90 bp of linker dsDNA. Using small-angle X-ray scattering (SAXS), we investigated how the conformations of model nucleosome arrays in solution are modulated by ionic condition as well as the effect of linker histone proteins. To facilitate ensemble modeling of these SAXS measurements, we developed a simulation method that treats coarse-grained DNA as a Markov chain, then explores possible DNA conformations using Metropolis Monte Carlo (MC) sampling. This algorithm extends the functionality of SASSIE, a program used to model intrinsically disordered biological molecules, adding to the previous methods for simulating protein, carbohydrates, and single-stranded DNA. Our SAXS measurements of various nucleosome arrays together with the MC generated models provide valuable solution structure information identifying specific differences from the structure of crystallized arrays.

Structure of cyano-anion ionic liquids: X-ray scattering and simulations.

PubMed

Dhungana, Kamal B; Faria, Luiz F O; Wu, Boning; Liang, Min; Ribeiro, Mauro C C; Margulis, Claudio J; Castner, Edward W

2016-07-14

Ionic liquids with cyano anions have long been used because of their unique combination of low-melting temperatures, reduced viscosities, and increased conductivities. Recently we have shown that cyano anions in ionic liquids are particularly interesting for their potential use as electron donors to excited state photo-acceptors [B. Wu et al., J. Phys. Chem. B 119, 14790-14799 (2015)]. Here we report on bulk structural and quantum mechanical results for a series of ionic liquids based on the 1-ethyl-3-methylimidazolium cation, paired with the following five cyano anions: SeCN(-), SCN(-), N(CN)2 (-), C(CN)3 (-), and B(CN)4 (-). By combining molecular dynamics simulations, high-energy X-ray scattering measurements, and periodic boundary condition DFT calculations, we are able to obtain a comprehensive description of the liquid landscape as well as the nature of the HOMO-LUMO states for these ionic liquids in the condensed phase. Features in the structure functions for these ionic liquids are somewhat different than the commonly observed adjacency, charge-charge, and polarity peaks, especially for the bulkiest B(CN)4 (-) anion. While the other four cyano-anion ionic liquids present an anionic HOMO, the one for Im2,1 (+)/B(CN)4 (-) is cationic.

Anti-Stokes resonant x-ray Raman scattering for atom specific and excited state selective dynamics

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

Kunnus, Kristjan; Josefsson, Ida; Rajkovic, Ivan

Here, ultrafast electronic and structural dynamics of matter govern rate and selectivity of chemical reactions, as well as phase transitions and efficient switching in functional materials. Since x-rays determine electronic and structural properties with elemental, chemical, orbital and magnetic selectivity, short pulse x-ray sources have become central enablers of ultrafast science. Despite of these strengths, ultrafast x-rays have been poor at picking up excited state moieties from the unexcited ones. With time-resolved anti-Stokes resonant x-ray Raman scattering (AS-RXRS) performed at the LCLS, and ab initio theory we establish background free excited state selectivity in addition to the elemental, chemical, orbitalmore » and magnetic selectivity of x-rays. This unparalleled selectivity extracts low concentration excited state species along the pathway of photo induced ligand exchange of Fe(CO)5 in ethanol. Conceptually a full theoretical treatment of all accessible insights to excited state dynamics with AS-RXRS with transform-limited x-ray pulses is given—which will be covered experimentally by upcoming transform-limited x-ray sources.« less

Anti-Stokes resonant x-ray Raman scattering for atom specific and excited state selective dynamics

DOE PAGES

Kunnus, Kristjan; Josefsson, Ida; Rajkovic, Ivan; ...

2016-10-07

Here, ultrafast electronic and structural dynamics of matter govern rate and selectivity of chemical reactions, as well as phase transitions and efficient switching in functional materials. Since x-rays determine electronic and structural properties with elemental, chemical, orbital and magnetic selectivity, short pulse x-ray sources have become central enablers of ultrafast science. Despite of these strengths, ultrafast x-rays have been poor at picking up excited state moieties from the unexcited ones. With time-resolved anti-Stokes resonant x-ray Raman scattering (AS-RXRS) performed at the LCLS, and ab initio theory we establish background free excited state selectivity in addition to the elemental, chemical, orbitalmore » and magnetic selectivity of x-rays. This unparalleled selectivity extracts low concentration excited state species along the pathway of photo induced ligand exchange of Fe(CO)5 in ethanol. Conceptually a full theoretical treatment of all accessible insights to excited state dynamics with AS-RXRS with transform-limited x-ray pulses is given—which will be covered experimentally by upcoming transform-limited x-ray sources.« less

Dual crystal x-ray spectrometer at 1.8 keV for high repetition-rate single-photon counting spectroscopy experiments

DOE PAGES

Gamboa, E. J.; Bachmann, B.; Kraus, D.; ...

2016-08-01

The recent development of high-repetition rate x-ray free electron lasers (FEL), makes it possible to perform x-ray scattering and emission spectroscopy measurements from thin foils or gasses heated to high-energy density conditions by integrating over many experimental shots. Since the expected signal may be weaker than the typical CCD readout noise over the region-of-interest, it is critical to the success of this approach to use a detector with high-energy resolution so that single x-ray photons may be isolated. We describe a dual channel x-ray spectrometer developed for the Atomic and Molecular Optics endstation at the Linac Coherent Light Source (LCLS)more » for x-ray spectroscopy near the K-edge of aluminum. The spectrometer is based on a pair of curved PET (002) crystals coupled to a single pnCCD detector which simultaneously measures x-ray scattering and emission in the forward and backward directions. Furthermore, the signals from single x-ray photons are accumulated permitting continuous single-shot acquisition at 120 Hz.« less

A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy

NASA Astrophysics Data System (ADS)

Karsten, Sven; Bokarev, Sergey I.; Aziz, Saadullah G.; Ivanov, Sergei D.; Kühn, Oliver

2017-06-01

Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking nuclear dynamics and the associated nuclear correlations into account may be of importance for X-ray spectroscopy. Recently, we have developed an efficient protocol to account for nuclear dynamics in X-ray absorption and resonant inelastic X-ray scattering spectra [Karsten et al., J. Phys. Chem. Lett. 8, 992 (2017)], based on ground state molecular dynamics accompanied with state-of-the-art calculations of electronic excitation energies and transition dipoles. Here, we present an alternative derivation of the formalism and elaborate on the developed simulation protocol using gas phase and bulk water as examples. The specific spectroscopic features stemming from the nuclear motions are analyzed and traced down to the dynamics of electronic energy gaps and transition dipole correlation functions. The observed tendencies are explained on the basis of a simple harmonic model, and the involved approximations are discussed. The method represents a step forward over the conventional approaches that treat the system in full complexity and provides a reasonable starting point for further improvements.

In situ electrochemical high-energy X-ray diffraction using a capillary working electrode cell geometry

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

Young, Matthias J.; Bedford, Nicholas M.; Jiang, Naisheng

The ability to generate new electrochemically active materials for energy generation and storage with improved properties will likely be derived from an understanding of atomic-scale structure/function relationships during electrochemical events. Here, the design and implementation of a new capillary electrochemical cell designed specifically forin situhigh-energy X-ray diffraction measurements is described. By increasing the amount of electrochemically active material in the X-ray path while implementing low-Zcell materials with anisotropic scattering profiles, an order of magnitude enhancement in diffracted X-ray signal over traditional cell geometries for multiple electrochemically active materials is demonstrated. This signal improvement is crucial for high-energy X-ray diffraction measurementsmore » and subsequent Fourier transformation into atomic pair distribution functions for atomic-scale structural analysis. As an example, clear structural changes in LiCoO 2under reductive and oxidative conditions using the capillary cell are demonstrated, which agree with prior studies. Accurate modeling of the LiCoO 2diffraction data using reverse Monte Carlo simulations further verifies accurate background subtraction and strong signal from the electrochemically active material, enabled by the capillary working electrode geometry.« less