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At least 343 records · Page 19

Analysis of SCALE Criticality and Sensitivity Calculations for Reflected HEU Cylinders

The SCALE code package offers multiple nuclear data libraries and sensitivity and uncertainty (S/U) methods supporting and derived from Monte Carlo (MC) transport. The CSAS and TSUNAMI-3D sequences use KENO MC, utilizing either continuous-energy (CE) cross sections or multigroup (MG) cross section libraries. TSUNAMI-3D has two CE calculational methods: the iterated fission probability (IFP) method, and the Contribution-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) method. Previous work has shown poor agreement between CLUTCH and confirmatory direct perturbation calculations in specific applications (e.g., fissionable and polyethylene reflectors). The HEU-MET-FAST-084 (HMF-084) International Criticality Safety Benchmark Evaluation Project evaluation consists of 27 cylindrical highly enriched uranium metal cores with 14 unique reflector materials of 0.5 and 1 in. thicknesses. Included in this list of reflector materials are natural uranium and polyethylene. This work utilized SCALE 6.2.4 models of the HMF-084 evaluation, with additional non-physical configurations to test both the MG bias and CLUTCH functionality across a variety of reflector material thicknesses. The evaluation’s use of concentric cylinders allowed for examination of several MG self-shielding methods: infinite homogenous, cylindrical, and spherical. The results indicate that the use of polyethylene reflectors with CLUTCH is not fundamentally impossible but sensitive to geometry. The poor performance of CLUTCH with fissionable reflectors was reaffirmed. The 2 in. and greater polyethylene-reflected calculations demonstrate the necessity of using the 302-group library for fast systems. The nickel MG bias was substantial, as discussed in a companion paper, as were cobalt and iron.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ultrasonic Measurements of Temperature Profile and Heat Fluxes in Coal-Fired Power Plants (Final Report)

Many industrial processes are inaccessible or inhospitable to characterization by traditional temperature measurement methods, such as thermocouples, especially over prolonged exposure to harsh environments. Ultrasound is an established characterization technology with diverse applications ranging from medical imaging to therapies to flaw detection to nondestructive evaluation. Ultrasound may characterize solid materials and components noninvasively as a nondestructive evaluation modality and obtain internal measurements of material properties. For example, the speed of ultrasound propagation changes with Young’s modulus and Poisson’s ratio, which can be found from its measurements. Traditional ultrasonic characterization assumes all material properties remain constant with the position. When this assumption holds, a property of interest may be measured by relating it to the speed of ultrasound propagation (or a speed of sound, SOS) and measuring the SOS by timing the ultrasound propagation through a known distance. However, when a property of interest is spatially distributed, the propagation time depends on the SOS changing with the position along the ultrasound propagation path. The multiple temperature distributions may lead to an identical time of flight (TOF). Temperature is one property that impacts the speed of ultrasound and often cannot be assumed to remain constant with the position. Previously, in the context of temperature, we addressed the challenge of ultrasonic characterization of spatially distributed properties by developing a method for measuring segmental temperature distributions (MSTD). This method divides the ultrasonic propagation into segments bound by echogenic features. These features provide ultrasonic interfaces where some energy is reflected toward the receiving transducer, and the rest continues through the medium. The time-of-flight between the echoes reflected from echogenic features characterizes the spatial distribution in the properties of interest in the corresponding segment of the ultrasonic propagation path. This project demonstrated the application of the MSTD method in industrial conditions of the coal-fired power plant. We implemented the MSTD using metals and alloys waveguides, which may be the existing structure for which the temperature distribution is characterized or purposefully designed waveguides added to the structure by welding or other means specifically to quantify thermal properties using the MSTD method. Previous iterations of the MSTD method used ceramic and cementitious waveguides, which significantly attenuate ultrasound. On the other hand, low attenuation in metallic waveguides creates interactions between echogenic features which compilates the signal analysis in the segmental TOF measurements. We have established the WG design principles that minimize the interferences between trailing and primary echoes and, in some cases, eliminate them. The waveguides in which echoes do not interfere improve the timing accuracy and the robustness of ultrasonic measurements of the spatial distributions in material properties. Our emphasis remained on the estimation of the temperature distributions. We have developed general recommendations for designing ultrasonically segmented waveguides with the reduced influence of trailing echoes. Two of our waveguide designs were tested in the industry. The first waveguide was designed for insertion into a combustion zone of the utility-scale coal-fired power plant boiler. The second design allows the characterization of temperature distribution in the direction normal to the boiler’s water wall, a large heat exchanger converting the chemical energy released during combustion to the steam driving the electrical power generation turbines. These waveguides were designed to operate within a restrictive space of thermally insulated water wall and incorporate densely located echogenic features while combatting the influence of trailing echoes. The project has successfully demonstrated the feasibility of using the developed method for accurate, continuous, and robust temperature measurements in extreme environments of power generation and other industrial processes. It, therefore, has achieved its overarching goal of advancing the technology readiness level of the novel Ultrasound Measurements of Segmental Temperature Distribution (US-MSTD) method for real-time measurements of the temperature distribution and heat fluxes closer to commercial availability, developing a prototype multipoint measurement system, and validating its performance on coal-fired utility boilers. The success of this project was achieved in collaboration with the power generator, Rocky Mountain Power, and set the stage for the transfer of this technology from the laboratory to the industry.

01 COAL, LIGNITE, AND PEAT↗

An Easy Method to Accelerate an Iterative Algebraic Solver, part II

This study is a companion to [Yao, Journal of Computational Physics267(2014)]. We provide a compact alternative development of Yao’s method to accelerate to order 2n–1 a fixed-point iterative scheme with an original convergence-rate of ordern. Using this approach, we show how to further improve the order of convergence by increasings, the number of steps per iteration. This scheme extends to arbitrarily high order without extra derivative evaluations per iteration. We discuss the efficiency of the new methods, including s = 2 (Yao’s method), and compare to that of the original method as a function of n; and we consider the efficiency for systems of equations of system-size M. For n = 2 and large M, we find that the multi-step scheme peaks in efficiency at about s ln s ~ M function evaluations, where its computational speed is several times faster than Newton’s method.

97 MATHEMATICS AND COMPUTING↗

SU-E-I-41: Dictionary Learning Based Quantitative Reconstruction for Low-Dose Dual-Energy CT (DECT)

Purpose: DECT collects two sets of projection data under higher and lower energies. With appropriates composition methods on linear attenuation coefficients, quantitative information about the object, such as density, can be obtained. In reality, one of the important problems in DECT is the radiation dose due to doubled scans. This work is aimed at establishing a dictionary learning based reconstruction framework for DECT for improved image quality while reducing the imaging dose. Methods: In our method, two dictionaries were learned respectively from the high-energy and lowenergy image datasets of similar objects under normal dose in advance. The linear attenuation coefficient was decomposed into two basis components with material based composition method. An iterative reconstruction framework was employed. Two basis components were alternately updated with DECT datasets and dictionary learning based sparse constraints. After one updating step under the dataset fidelity constraints, both high-energy and low-energy images can be obtained from the two basis components. Sparse constraints based on the learned dictionaries were applied to the high- and low-energy images to update the two basis components. The iterative calculation continues until a pre-set number of iteration was reached. Results: We evaluated the proposed dictionary learning method with dual energy images collected using a DECT scanner. We re-projected the projection data with added Poisson noise to reflect the low-dose situation. The results obtained by the proposed method were compared with that obtained using FBP based method and TV based method. It was found that the proposed approach yield better results than other methods with higher resolution and less noise. Conclusion: The use of dictionary learned from DECT images under normal dose is valuable and leads to improved results with much lower imaging dose.

60 APPLIED LIFE SCIENCES↗

FOHI-D: An iterative Hirshfeld procedure including atomic dipoles

In this work, a new partitioning method based on the FOHI method (fractional occupation Hirshfeld-I method) will be discussed. The new FOHI-D method uses an iterative scheme in which both the atomic charge and atomic dipole are calculated self-consistently. In order to induce the dipole moment on the atom, an electric field is applied during the atomic SCF calculations. Based on two sets of molecules, the atomic charge and intrinsic atomic dipole moment of hydrogen and chlorine atoms are compared using the iterative Hirshfeld (HI) method, the iterative Stockholder atoms (ISA) method, the FOHI method, and the FOHI-D method. The results obtained are further analyzed as a function of the group electronegativity of Boyd et al. [J. Am. Chem. Soc. 110, 4182 (1988); Boyd et al., J. Am. Chem. Soc. 114, 1652 (1992)] and De Proft et al. [J. Phys. Chem. 97, 1826 (1993)]. The molecular electrostatic potential (ESP) based on the HI, ISA, FOHI, and FOHI-D charges is compared with the ab initio ESP. Finally, the effect of adding HI, ISA, FOHI, and FOHI-D atomic dipoles to the multipole expansion as a function of the precision of the ESP is analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution and the resulting intermolecular electrostatic interactions in liquid water. Many charge models exist and it is unclear which model provides the best assignment of partial atomic charges in response to the local molecular environment. In this work, we systematically scrutinize various electronic structure methods and charge models (Mulliken, natural population analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader) by evaluating their performance in predicting the dipole moments of isolated water, water clusters, and liquid water as well as charge transfer in the water dimer and liquid water. Although none of the seven charge models is capable of fully capturing the dipole moment increase from isolated water (1.85 D) to liquid water (about 2.9 D), the Iterative Hirshfeld method performs best for liquid water, reproducing its experimental average molecular dipole moment, yielding a reasonable amount of intermolecular charge transfer, and showing modest sensitivity to the local water environment. The performance of the charge model is dependent on the choice of the density functional and the quantum treatment of the environment. The computed molecular dipole moment of water generally increases with the percentage of the exact Hartree–Fock exchange in the functional, whereas the amount of charge transfer between molecules decreases. For liquid water, including two full solvation shells of surrounding water molecules (within about 5.5 Å of the central water) in the quantum chemical calculation converges the charges of the central water molecule. Furthermore, our final pragmatic quantum chemical charge-assigning protocol for liquid water is the Iterative Hirshfeld method with M06-HF/aug-cc-pVDZ and a quantum region cutoff radius of 5.5 Å.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A new least-squares transport equation compatible with voids

We define a new least-squares transport equation that is applicable in voids, can be solved using source iteration with diffusion-synthetic acceleration, and requires only the solution of an independent set of second-order self-adjoint equations for each direction during each source iteration. We derive the equation, discretize it using the S{sub n} method in conjunction with a linear-continuous finite-element method in space, and computationally demonstrate various of its properties. (authors)

97 MATHEMATICS AND COMPUTING↗

WE-G-207-07: Iterative CT Shading Correction Method with No Prior Information

Purpose: Shading artifacts are caused by scatter contamination, beam hardening effects and other non-ideal imaging condition. Our Purpose is to propose a novel and general correction framework to eliminate low-frequency shading artifacts in CT imaging (e.g., cone-beam CT, low-kVp CT) without relying on prior information. Methods: Our method applies general knowledge of the relatively uniform CT number distribution in one tissue component. Image segmentation is applied to construct template image where each structure is filled with the same CT number of that specific tissue. By subtracting the ideal template from CT image, the residual from various error sources are generated. Since the forward projection is an integration process, the non-continuous low-frequency shading artifacts in the image become continuous and low-frequency signals in the line integral. Residual image is thus forward projected and its line integral is filtered using Savitzky-Golay filter to estimate the error. A compensation map is reconstructed on the error using standard FDK algorithm and added to the original image to obtain the shading corrected one. Since the segmentation is not accurate on shaded CT image, the proposed scheme is iterated until the variation of residual image is minimized. Results: The proposed method is evaluated on a Catphan600 phantom, a pelvic patient and a CT angiography scan for carotid artery assessment. Compared to the one without correction, our method reduces the overall CT number error from >200 HU to be <35 HU and increases the spatial uniformity by a factor of 1.4. Conclusion: We propose an effective iterative algorithm for shading correction in CT imaging. Being different from existing algorithms, our method is only assisted by general anatomical and physical information in CT imaging without relying on prior knowledge. Our method is thus practical and attractive as a general solution to CT shading correction. This work is supported by the National Science Foundation of China (NSFC Grant No. 81201091), National High Technology Research and Development Program of China (863 program, Grant No. 2015AA020917), and Fund Project for Excellent Abroad Scholar Personnel in Science and Technology.

60 APPLIED LIFE SCIENCES↗

Standardized report template for indeterminate renal masses at CT and MRI: a collaborative product of the SAR Disease-Focused Panel on Renal Cell Carcinoma

Purpose: To create a succinct yet comprehensive evidence-based structured report template for indeterminate renal masses characterized at CT and MRI. Methods: This IRB-exempt, iterative, multi-institutional quality improvement project was informed by published data derived from a multi-institutional survey and a multi-institutional review of CT and MRI radiology reports. A two-stage blinded Delphi process by the 16-member 12-institution Society of Abdominal Radiology Disease-Focused Panel on Renal Cell Carcinoma was conducted to create a structured report template for indeterminate renal masses evaluated at CT and MRI. Individual reporting characteristics were scored by members as ‘core,’ ‘optional,’ or ‘exclude.’ Threshold for inclusion was ≥ 80% support. If < 80% members considered a characteristic a ‘core’ feature, but ≥ 80% considered it either ‘core’ or ‘optional,’ it was considered an ‘optional’ feature. If neither was the case, the characteristic was excluded. Free-text comments were permitted. Characteristics considered ‘core’ by 50–99% of respondents in Round 1 (i.e., nonunanimous support) and uninvestigated free-text comments were assessed in Round 2. Core and optional structured reporting templates were derived. Results: The response rate was 100% in Round 1 (16/16) and Round 2 (16/16). In Round 1, 5 characteristics had unanimous support as ‘core’ features. Following Round 2, 13 characteristics had ≥ 80% support as ‘core’ features, and 10 characteristics had ≥ 80% support as ‘optional’ features. Structured report templates were derived. Discussion: Structured ‘core’ and ‘optional’ templates for indeterminate renal masses at CT and MRI were derived, which may improve compliance with reporting preferred and essential imaging characteristics.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A gas kinetic scheme for the Baer-Nunziato two-phase flow model

Numerical methods for the Baer-Nunziato (BN) two-phase flow model have attracted much attention in recent years. In this paper, we present a new gas kinetic scheme for the BN two-phase flow model containing non-conservative terms in the framework of finite volume method. In the view of microscopic aspect, a generalized Bhatnagar-Gross-Krook (BGK) model which matches with the BN model is constructed. Based on the integral solution of the generalized BGK model, we construct the distribution functions at the cell interface. Then numerical fluxes can be obtained by taking moments of the distribution functions, and non-conservative terms are explicitly introduced into the construction of numerical fluxes. In this method, not only the complex iterative process of exact solutions is avoided, but also the non-conservative terms included in the equation can be handled well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations

We study Chebyshev filter diagonalization as a tool for the computation of many interior eigenvalues of very large sparse symmetric matrices. In this technique the subspace projection onto the target space of wanted eigenvectors is approximated with filter polynomials obtained from Chebyshev expansions of window functions. After the discussion of the conceptual foundations of Chebyshev filter diagonalization we analyze the impact of the choice of the damping kernel, search space size, and filter polynomial degree on the computational accuracy and effort, before we describe the necessary steps towards a parallel high-performance implementation. Because Chebyshev filter diagonalization avoids the need for matrix inversion it can deal with matrices and problem sizes that are presently not accessible with rational function methods based on direct or iterative linear solvers. To demonstrate the potential of Chebyshev filter diagonalization for large-scale problems of this kind we include as an example the computation of the 10{sup 2} innermost eigenpairs of a topological insulator matrix with dimension 10{sup 9} derived from quantum physics applications.

97 MATHEMATICS AND COMPUTING↗

SU-C-BRE-01: 3D Conformal Micro Irradiation Results of Four Treatment Sites for Preclinical Small Animal and Clinical Treatment Plans

Purpose: Small animal irradiation can provide preclinical insights necessary for clinical advancement. In order to provide clinically relevant data, these small animal irradiations must be designed such that the treatment methods and results are comparable to clinical protocols, regardless of variations in treatment size and modality. Methods: Small animal treatments for four treatment sites (brain, liver, lung and spine) were investigated, accounting for change in treatment energy and target size. Up to five orthovoltage (300kVp) beams were used in the preclinical treatments, using circular, square, and conformal tungsten apertures, based on the treatment site. Treatments were delivered using the image guided micro irradiator (microIGRT). The plans were delivered to a mouse sized phantom and dose measurements in axial and coronal planes were performed using radiochromic film. The results of the clinical and preclinical protocols were characterized in terms of conformality number, CTV coverage, dose nonuniformity ratio, and organ at risk sparing. Results: Preclinical small animal treatment conformality was within 1–16% of clinical results for all treatment sites. The volume of the CTV receiving 100% of the prescription dose was typically within 10% of clinical values. The dose non-uniformity was consistently higher for preclinical treatments compared to clinical treatments, indicating hot spots in the target. The ratios of the mean dose in the target to the mean dose in an organ at risk were comparable if not better for preclinical versus clinical treatments. Finally, QUANTEC dose constraints were applied and the recommended morbidity limits were satisfied in each small animal treatment site. Conclusion: We have shown that for four treatment sites, preclinical 3D conformal small animal treatments can be clinically comparable if clinical protocols are followed. Using clinical protocols as the standard, preclinical irradiation methods can be altered and iteratively improved to achieve a clinically relevant irradiation model.

60 APPLIED LIFE SCIENCES↗

An Easy Method To Accelerate An Iterative Algebraic Equation Solver

This article proposes to add a simple term to an iterative algebraic equation solver with an order n convergence rate, and to raise the order of convergence to (2n - 1). In particular, a simple algebraic equation solver with the 5th order convergence but uses only 4 function values in each iteration, is described in details. When this scheme is applied to a Newton-Raphson method of the quadratic convergence for a system of algebraic equations, a cubic convergence can be achieved with an low overhead cost of function evaluation that can be ignored as the size of the system increases.

97 MATHEMATICS AND COMPUTING↗

A family of independent Variable Eddington Factor methods with efficient preconditioned iterative solvers

We present a family of discretizations for the Variable Eddington Factor (VEF) equations that have high-order accuracy on curved meshes and efficient preconditioned iterative solvers. The VEF discretizations are combined with the Discontinuous Galerkin transport discretization from to form effective high-order, linear transport methods. The VEF discretizations are derived by extending the unified analysis of Discontinuous Galerkin methods for elliptic problems presented by Arnold et al. to the VEF equations. This framework is used to define analogs of the interior penalty, second method of Bassi and Rebay, minimal dissipation local Discontinuous Galerkin, and continuous finite element methods. The analysis of subspace correction preconditioners, which use a continuous operator to iteratively precondition the discontinuous discretization, is extended to the case of the non-symmetric VEF system. Numerical results demonstrate that the VEF discretizations have arbitrary-order accuracy on curved meshes, preserve the thick diffusion limit, and are effective on a proxy problem from thermal radiative transfer in both outer transport iterations and inner preconditioned linear solver iterations. We demonstrate that the VEF solution converges to the S N transport solution as the mesh is refined on both problems with smooth and non-smooth behavior in angle. Parallel performance studies show that the interior penalty VEF discretization's linear solve weak scales out to 1024 processors and strong scales well on a single node. Particular attention is paid to the parallel performance of the VEF algorithm when used in combination with a parallel block Jacobi transport sweep.

97 MATHEMATICS AND COMPUTING↗

Artifact reduction in industrial computed tomography via data fusion

As the most stressed part of a gas turbine the first row of turbine blades is not only a challenge for the materials used. Also the testing of these parts have to meet the highest standards. Computed tomography (CT) as the technique which could reveal the most details also provides the biggest challenges [1]: A full penetration of large sized turbine blades is often only possible at high X-ray voltages causing disproportional high costs. A reduction of the X-ray voltage is able to reduce these arising costs but yields non penetration artifacts in the reconstructed CT image. In most instances, these artifacts manifests itself as blurred and smeared regions at concave edges due to a reduced signal to noise ratio. In order to complement the missing information and to increase the overall image quality of our reconstruction, we use further imaging modalities such as a 3-D Scanner and ultrasonic imaging. A 3-D scanner is easy and cost effective to implement and is able to acquire all relevant data simultaneously with the CT projections. If, however, the interior structure is of supplemental interest, an ultrasonic imaging method is additionally used. We consider this data as a priori knowledge to employ them in an iterative reconstruction. To do so, standard iterative reconstruction methods are modified to incorporate the a priori data in a regularization approach in combination with minimizing the total variation of our image. Applying this procedure on turbine blades, we are able to reduce the apparent artifacts almost completely.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

SU-F-I-49: Vendor-Independent, Model-Based Iterative Reconstruction On a Rotating Grid with Coordinate-Descent Optimization for CT Imaging Investigations

Purpose: Iterative reconstruction methods show promise for improving image quality and lowering the dose in helical CT. We aim to develop a novel model-based reconstruction method that offers potential for dose reduction with reasonable computation speed and storage requirements for vendor-independent reconstruction from clinical data on a normal desktop computer. Methods: In 2012, Xu proposed reconstructing on rotating slices to exploit helical symmetry and reduce the storage requirements for the CT system matrix. Inspired by this concept, we have developed a novel reconstruction method incorporating the stored-system-matrix approach together with iterative coordinate-descent (ICD) optimization. A penalized-least-squares objective function with a quadratic penalty term is solved analytically voxel-by-voxel, sequentially iterating along the axial direction first, followed by the transaxial direction. 8 in-plane (transaxial) neighbors are used for the ICD algorithm. The forward problem is modeled via a unique approach that combines the principle of Joseph’s method with trilinear B-spline interpolation to enable accurate reconstruction with low storage requirements. Iterations are accelerated with multi-CPU OpenMP libraries. For preliminary evaluations, we reconstructed (1) a simulated 3D ellipse phantom and (2) an ACR accreditation phantom dataset exported from a clinical scanner (Definition AS, Siemens Healthcare). Image quality was evaluated in the resolution module. Results: Image quality was excellent for the ellipse phantom. For the ACR phantom, image quality was comparable to clinical reconstructions and reconstructions using open-source FreeCT-wFBP software. Also, we did not observe any deleterious impact associated with the utilization of rotating slices. The system matrix storage requirement was only 4.5GB, and reconstruction time was 50 seconds per iteration. Conclusion: Our reconstruction method shows potential for furthering research in low-dose helical CT, in particular as part of our ongoing development of an acquisition/reconstruction pipeline for generating images under a wide range of conditions. Our algorithm will be made available open-source as “FreeCT-ICD”. NIH U01 CA181156; Disclosures (McNitt-Gray): Institutional research agreement, Siemens Healthcare; Past recipient, research grant support, Siemens Healthcare; Consultant, Toshiba America Medical Systems; Consultant, Samsung Electronics.

60 APPLIED LIFE SCIENCES↗

Modelling of edge localised modes and edge localised mode control

Edge Localised Modes (ELMs) in ITER Q = 10 H-mode plasmas are likely to lead to large transient heat loads to the divertor. To avoid an ELM induced reduction of the divertor lifetime, the large ELM energy losses need to be controlled. In ITER, ELM control is foreseen using magnetic field perturbations created by in-vessel coils and the injection of small D2 pellets. ITER plasmas are characterised by low collisionality at a high density (high fraction of the Greenwald density limit). These parameters cannot simultaneously be achieved in current experiments. Therefore, the extrapolation of the ELM properties and the requirements for ELM control in ITER relies on the development of validated physics models and numerical simulations. In this paper, we describe the modelling of ELMs and ELM control methods in ITER. The aim of this paper is not a complete review on the subject of ELM and ELM control modelling but rather to describe the current status and discuss open issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗