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Sloan's conclusion (1969) that terms of the multiple-scattering series beyond single scattering contribute only to S- and P-wave amplitudes in an S-wave separable model is examined. A comparison of experiments with the calculation at 146 MeV shows that the conclusion is valid in nucleon-deuteron scattering applications.
The derivations of the Lippmann-Schwinger equation and Watson multiple scattering are given. A simple optical potential is found to be the first term of that series. The number density distribution models of the nucleus, harmonic well, and Woods-Saxon are used without t-matrix taken from the scattering experiments. The parameterized two-body inputs, which are kaon-nucleon total cross sections, elastic slope parameters, and the ratio of the real to the imaginary part of the forward elastic scattering amplitude, are presented. The eikonal approximation was chosen as our solution method to estimate the total and absorptive cross sections for the kaon-nucleus scattering.
Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate.
FEFF is a real-space multiple-scattering Green’s function code for simulating a variety of X-ray spectroscopies as well as ground-state and excited-state electronic structure. It is perhaps best known for its use in extended X-ray absorption fine-structure (EXAFS) calculations, particularly within various analysis codes such as DEMETER and LARCH. In addition to EXAFS, FEFF can also be used to calculate X-ray absorption near-edge structure (XANES), X-ray emission spectroscopy (XES), electron energy loss spectra (EELS) and many other spectroscopic quantities. Here, the basic approach used for the calculations is described, focusing on the most important approximations and aspects of the simulations. Here, the capabilities of the FEFF code, including those of the Java-based graphical user interface JFEFF, are also briefly described.
Purpose: The electron fluence inside a parallel-plate ionization chamber positioned in a water phantom and exposed to a clinical electron beam deviates from the unperturbed fluence in water in absence of the chamber. One reason for the fluence perturbation is the well-known “inscattering effect,” whose physical cause is the lack of electron scattering in the gas-filled cavity. Correction factors determined to correct for this effect have long been recommended. However, more recent Monte Carlo calculations have led to some doubt about the range of validity of these corrections. Therefore, the aim of the present study is to reanalyze the development of the fluence perturbation with depth and to review the function of the guard rings. Methods: Spatially resolved Monte Carlo simulations of the dose profiles within gas-filled cavities with various radii in clinical electron beams have been performed in order to determine the radial variation of the fluence perturbation in a coin-shaped cavity, to study the influences of the radius of the collecting electrode and of the width of the guard ring upon the indicated value of the ionization chamber formed by the cavity, and to investigate the development of the perturbation as a function of the depth in an electron-irradiated phantom. The simulations were performed for a primary electron energy of 6 MeV. Results: The Monte Carlo simulations clearly demonstrated a surprisingly large in- and outward electron transport across the lateral cavity boundary. This results in a strong influence of the depth-dependent development of the electron field in the surrounding medium upon the chamber reading. In the buildup region of the depth-dose curve, the in–out balance of the electron fluence is positive and shows the well-known dose oscillation near the cavity/water boundary. At the depth of the dose maximum the in–out balance is equilibrated, and in the falling part of the depth-dose curve it is negative, as shown here the first time. The influences of both the collecting electrode radius and the width of the guard ring are reflecting the deep radial penetration of the electron transport processes into the gas-filled cavities and the need for appropriate corrections of the chamber reading. New values for these corrections have been established in two forms, one converting the indicated value into the absorbed dose to water in the front plane of the chamber, the other converting it into the absorbed dose to water at the depth of the effective point of measurement of the chamber. In the Appendix, the in–out imbalance of electron transport across the lateral cavity boundary is demonstrated in the approximation of classical small-angle multiple scattering theory. Conclusions: The in–out electron transport imbalance at the lateral boundaries of parallel-plate chambers in electron beams has been studied with Monte Carlo simulation over a range of depth in water, and new correction factors, covering all depths and implementing the effective point of measurement concept, have been developed.
The authors present here a new method to image reinforcement elements inside thick structures and the results of a demonstration measurement performed on a mock-up wall built at Los Alamos National Laboratory. The method, referred to as “multiple scattering muon radiography”, relies on the use of cosmic-ray muons as probes. The work described in this article was performed to prove the viability of the technique as a means to image the interior of the dome of Florence Cathedral Santa Maria del Fiore, one of the UNESCO World Heritage sites and among the highest profile buildings in existence. Its result shows the effectiveness of the technique as a tool to radiograph thick structures and image denser object inside them.
In this report, we assess muon multiple scattering tomography as a non-destructive inspection technique in several typical areas of interest to the nuclear power industry, including monitoring concrete degradation, gate valve conditions, and pipe wall thickness. This work is motivated by the need for imaging methods that do not require the licensing, training, and safety controls of x-rays, and by the need to be able to penetrate considerable overburden to examine internal details of components that are otherwise inaccessible, with minimum impact on industrial operations. In some scenarios, we find that muon tomography may be an attractive alternative to more typical measurements.
Highlights: • IDO2 is a newly discovered tryptophan metabolising enzyme with a role in immunity. • IDO2’s active site contains a heme moiety for tryptophan binding and catabolism. • EXAFS/XANES analysis provides the first data of an IDO2 Fe-heme environment. • IDO2 Fe-heme exists as a low spin bis(His) form at 10 K; mixed spin-state at RT. - Abstract: Multiple-scattering (MS) analysis of EXAFS data on met-indoleamine 2,3-dioxygenase-2 (IDO2) and analysis of XANES have provided the first direct structural information about the axial donor ligands of the iron center for this recently discovered protein. At 10 K, it exists in a low-spin bis(His) form with Fe–N{sub p}(av) = 1.97 Å, the Fe–N{sub Im} bond lengths of 2.11 Å and 2.05 Å, which is in equilibrium with a high-spin form at room temperature. The bond distances in the low-spin form are consistent with other low-spin hemeproteins, as is the XANES spectrum, which is closer to that of the low-spin met-Lb than that of the high-spin met-Mb. The potential physiological role of this spin equilibrium is discussed.
The structural response of pulsed laser deposited La{sub 0.7}Ca{sub 0.3}Mn0{sub 3−δ} films to low-level 10 MeV I{sup +} irradiation is correlated with magnetic and electronic properties. A series of annealed pulsed laser deposited films were subjected to ion irradiation at doses of 0.5–2.0 × 10{sup 13} 10 MeV iodine ions/cm{sup 2}. X-ray diffraction measurements show no measurable increase in the full width at half maximum values of major reflections before and after irradiation. Extended x-ray absorption fine structure analyses (EXAFS), employing both a model independent fitting using expanded cumulants as well as a nonlinear least squares multiple scattering model based on FEFF generated theoretical EXAFS data, were employed to measure local properties relative to the Mn ions. Increasing irradiation doses lead to an unambiguous evolution of MnO{sub 6} octahedra from highly symmetric (i.e., undistorted) to a clear bimodal structure in which the MnO{sub 6} octahedra are measured to undergo a c-axis stretching bearing resemblance to a Jahn-Teller distortion. Concomitantly, the metal to insulator transition temperature decreases more than 270 K and the magnetoresistance increases from 10{sup 2}% to 10{sup 6}%.
Purpose: Accuracy in proton therapy treatment planning can be improved using Monte Carlo (MC) simulations. However the long computation time of such methods hinders their use in clinical routine. This work aims to develop a fast multipurpose Monte Carlo simulation tool for proton therapy using massively parallel central processing unit (CPU) architectures. Methods: A new Monte Carlo, called MCsquare (many-core Monte Carlo), has been designed and optimized for the last generation of Intel Xeon processors and Intel Xeon Phi coprocessors. These massively parallel architectures offer the flexibility and the computational power suitable to MC methods. The class-II condensed history algorithm of MCsquare provides a fast and yet accurate method of simulating heavy charged particles such as protons, deuterons, and alphas inside voxelized geometries. Hard ionizations, with energy losses above a user-specified threshold, are simulated individually while soft events are regrouped in a multiple scattering theory. Elastic and inelastic nuclear interactions are sampled from ICRU 63 differential cross sections, thereby allowing for the computation of prompt gamma emission profiles. MCsquare has been benchmarked with the GATE/GEANT4 Monte Carlo application for homogeneous and heterogeneous geometries. Results: Comparisons with GATE/GEANT4 for various geometries show deviations within 2%–1 mm. In spite of the limited memory bandwidth of the coprocessor simulation time is below 25 s for 10{sup 7} primary 200 MeV protons in average soft tissues using all Xeon Phi and CPU resources embedded in a single desktop unit. Conclusions: MCsquare exploits the flexibility of CPU architectures to provide a multipurpose MC simulation tool. Optimized code enables the use of accurate MC calculation within a reasonable computation time, adequate for clinical practice. MCsquare also simulates prompt gamma emission and can thus be used also for in vivo range verification.
Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni_3(Al_{1-x}Ti_x)_1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment.
Purpose: Monte Carlo (MC) simulation is considered to be the most accurate method for calculation of absorbed dose and fundamental physical quantities related to biological effects in carbon ion therapy. Its long computation time impedes clinical and research applications. We have developed an MC package, goCMC, on parallel processing platforms, aiming at achieving accurate and efficient simulations for carbon therapy. Methods: goCMC was developed under OpenCL framework. It supported transport simulation in voxelized geometry with kinetic energy up to 450 MeV/u. Class II condensed history algorithm was employed for charged particle transport with stopping power computed via Bethe-Bloch equation. Secondary electrons were not transported with their energy locally deposited. Energy straggling and multiple scattering were modeled. Production of secondary charged particles from nuclear interactions was implemented based on cross section and yield data from Geant4. They were transported via the condensed history scheme. goCMC supported scoring various quantities of interest e.g. physical dose, particle fluence, spectrum, linear energy transfer, and positron emitting nuclei. Results: goCMC has been benchmarked against Geant4 with different phantoms and beam energies. For 100 MeV/u, 250 MeV/u and 400 MeV/u beams impinging to a water phantom, range difference was 0.03 mm, 0.20 mm and 0.53 mm, and mean dose difference was 0.47%, 0.72% and 0.79%, respectively. goCMC can run on various computing devices. Depending on the beam energy and voxel size, it took 20∼100 seconds to simulate 10{sup 7} carbons on an AMD Radeon GPU card. The corresponding CPU time for Geant4 with the same setup was 60∼100 hours. Conclusion: We have developed an OpenCL-based cross-platform carbon MC simulation package, goCMC. Its accuracy, efficiency and portability make goCMC attractive for research and clinical applications in carbon therapy.
Concerns about using cross sections recommended in the main evaluated data libraries (i.e. ENDF/B, JEFF and JENDL) for nuclear criticality calculations have been a prime motivator for new cross section measurements. The measurements and evaluations discussed in this work are part of a collaboration between the Oak Ridge National Laboratory (ORNL) and the Institute for Reference Material and Measurements of the Joint Research Center (JRC-IRMM) of the European Commission (EC). They are performed in response to the US Nuclear Criticality Safety Program (NCSP) data needs. In particular, the NCSP five-year plan encompasses a listing of elements that have been identified for measurements and evaluations to address issues on criticality safety applications. This listing is based on data deficiency concerns in practical applications that are conveyed by criticality safety practitioners. In general these deficiencies are obtained through the analysis of benchmark calculations. A wealth of evaluations in the main libraries were derived from results of measurements made with poor time-of-flight resolution, and also the description of some data in the neutron energy range above several tens of keV is crude. This impacts both the resolved and unresolved resonance region, and leads to bias effects when resonance structures play an important role. As a consequence only average corrections can be applied in calculations for nuclear criticality calculations where self-shielding, multiple scattering, or Doppler broadening are important. This can lead to erroneous results. Furthermore, many evaluations for nuclides having small neutron-capture cross sections show erroneously high cross sections because the influence of the neutron sensitivity of the old measurement systems was underestimated. Although their neutron capture cross sections are small, these nuclides, if occurring in large amounts, can be important absorbers in criticality calculations, so an accurate determination of these cross sections is required. Over the last seven years the JRC-IRMM/ORNL collaboration has produced many neutron induced cross section data using the Geel Electron Linear Accelerator (GELINA) neutron time-of-flight facility. This facility is ideally suited to measure total, fission and capture cross sections in the energy range from 1 eV to ∼600 keV, which is important for nuclear criticality calculations. In this paper the facility and experimental set-ups at GELINA will be described together with the data reduction and analysis procedures which result in experimental observables including their full covariance information. The importance of combining transmission and partial cross section data will be emphasized. We will give a list of the measured nuclides and discuss the impact of the resulting data and evaluations. (authors)
Purpose: To validate the condensed history algorithm and physics of the Geant4 Monte Carlo toolkit for simulations of ionization chambers (ICs). This study is the first step to validate Geant4 for calculations of photon beam quality correction factors under the presence of a strong magnetic field for magnetic resonance guided linac system applications. Methods: The electron transport and boundary crossing algorithms of Geant4 version 9.6.p02 were tested under Fano conditions using the Geant4 example/application FanoCavity. User-defined parameters of the condensed history and multiple scattering algorithms were investigated under Fano test conditions for three scattering models (physics lists): G4UrbanMscModel95 (PhysListEmStandard-option3), G4GoudsmitSaundersonMsc (PhysListEmStandard-GS), and G4WentzelVIModel/G4CoulombScattering (PhysListEmStandard-WVI). Simulations were conducted using monoenergetic photon beams, ranging from 0.5 to 7 MeV and emphasizing energies from 0.8 to 3 MeV. Results: The GS and WVI physics lists provided consistent Fano test results (within ±0.5%) for maximum step sizes under 0.01 mm at 1.25 MeV, with improved performance at 3 MeV (within ±0.25%). The option3 physics list provided consistent Fano test results (within ±0.5%) for maximum step sizes above 1 mm. Optimal parameters for the option3 physics list were 10 km maximum step size with default values for other user-defined parameters: 0.2 dRoverRange, 0.01 mm final range, 0.04 range factor, 2.5 geometrical factor, and 1 skin. Simulations using the option3 physics list were ∼70 – 100 times faster compared to GS and WVI under optimal parameters. Conclusion: This work indicated that the option3 physics list passes the Fano test within ±0.5% when using a maximum step size of 10 km for energies suitable for IC calculations in a 6 MV spectrum without extensive computational times. Optimal user-defined parameters using the option3 physics list will be used in future IC simulations to calculate beam quality correction factors under the presence of a magnetic field. Elekta-MD Anderson Research Agreement.
Ultrasonic manipulation has become an attractive method for surface-sensitive objects in micro-technology. Related phenomena, such as radiation force, multiple scattering, and acoustic streaming, have been widely studied. However, in current studies, the behavior of micro-particles in potential force fields is always analyzed in a quasi-static manner. We developed a dynamic model of a dilute micro-particle in the commonly used two-dimensional ultrasonic manipulation system to provide a systemic and quantitative analysis of the transient properties of particle movement. In this model, the acoustic streaming and hydrodynamic forces, omitted in previous work, were both considered. The trajectory of a spherical silica particle with different initial conditions was derived by numerically solving the established nonlinear differential integral equation system, which was then validated experimentally. The envelope of the experimental data on the x-axis showed good agreement with the theoretical calculation, and the greater influence on the y-axis of the deviation between the actual sound field and the ideal distribution employed in our dynamic model could account for the differences in displacement in that direction. Finally, the influence of particle size on its movement and the effect of acoustic streaming on calculating the hydrodynamic forces for an isolated particle with motion relative to the fluid were analyzed theoretically. It was found that the ultrasonic manipulation system will translate from an under-damped system to an over-damped system with a decrease in particle size and the micro-scale acoustic streaming velocity was negligible when calculating the hydrodynamic forces on the particle in the ultrasonic manipulation system.
Surface plasmon excitation at a photonic crystal – metal interface is studied taking into account multiple scattering of an initial light wave on a periodical crystal structure. The analysis is focused on calculating characteristics of the eigenwaves in a one-dimensional crystal, which comprise a set of harmonics with the wavevectors separated from each other by the value of the crystal lattice wavevector. Reflection from the crystal – metal interface binds the amplitudes of propagating and evanescent modes. Calculations show that for the dielectric characteristics of a synthetic opal and a substrate made of a real metal with a ruby laser radiation used as the initial wave, the fulfilment of plasmon resonance conditions leads to a local increase in the surface plasmon amplitude by a factor of 6.4 – 9 as compared to the average amplitude of the initial wave. As a rule, the effect can only be obtained for a single surface wave, all other waves being substantially weaker than the main plasmon. There is a specific case where the resonance condition holds for two modes simultaneously. In this case, two oppositely directed fluxes of equal intensity are generated at the interface. The resonance condition breaks at a small deviation of the incident angle of the initial wave θ from the normal direction (|θ| ⩾ 10{sup −4} rad). In the latter case, the picture is asymmetric: at angles |θ| ⩾ 5 × 10{sup −3} rad, only one plasmon remains intensive. The local density of electromagnetic energy at the photonic crystal – metal interface may exceed the corresponding value of the initial wave by a factor of 40 – 80. (surface plasmons)
Purpose: To build a GPU-based Monte Carlo (MC) simulation of proton transport with detailed modeling of elastic and non-elastic (NE) protonnucleus interactions, for use in a very fast and cost-effective proton therapy treatment plan verification system. Methods: Using the CUDA framework, we implemented kernels for the following tasks: (1) Simulation of beam spots from our possible scanning nozzle configurations, (2) Proton propagation through CT geometry, taking into account nuclear elastic and multiple scattering, as well as energy straggling, (3) Bertini-style modeling of the intranuclear cascade stage of NE interactions, and (4) Simulation of nuclear evaporation. To validate our MC, we performed: (1) Secondary particle yield calculations in NE collisions with therapeutically-relevant nuclei, (2) Pencil-beam dose calculations in homogeneous phantoms, (3) A large number of treatment plan dose recalculations, and compared with Geant4.9.6p2/TOPAS. A workflow was devised for calculating plans from a commercially available treatment planning system, with scripts for reading DICOM files and generating inputs for our MC. Results: Yields, energy and angular distributions of secondaries from NE collisions on various nuclei are in good agreement with the Geant4.9.6p2 Bertini and Binary cascade models. The 3D-gamma pass rate at 2%–2mm for 70–230 MeV pencil-beam dose distributions in water, soft tissue, bone and Ti phantoms is 100%. The pass rate at 2%–2mm for treatment plan calculations is typically above 98%. The net computational time on a NVIDIA GTX680 card, including all CPU-GPU data transfers, is around 20s for 1×10{sup 7} proton histories. Conclusion: Our GPU-based proton transport MC is the first of its kind to include a detailed nuclear model to handle NE interactions on any nucleus. Dosimetric calculations demonstrate very good agreement with Geant4.9.6p2/TOPAS. Our MC is being integrated into a framework to perform fast routine clinical QA of pencil-beam treatment plans. Hardware for such a system will cost under $5000. This work was funded in part by a grant from Varian Medical Systems, Inc.
The differential cross sections for p{sup 6,8}He and p{sup 6,8}He scattering at the RIKEN andGSI energies (0.073 and 0.7 GeV per nucleon) were calculated on the basis of Glauber theory. Pion and proton interaction with a nucleus is determined by the multiple-scattering series (Glauber operator), so that various collision multiplicities and their contributions to the summed cross section can be taken into account. The use of the α-n-n wave function for {sup 6}He and the wave function on the basis of the large-scale shell model (LSSM) for {sup 8}He makes it possible to calculate analytically scattering matrix elements.