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At least 271 records · Page 15

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DOE OSTI2014

Patient-based radiographic exposure factor selection: a systematic review

Digital technology has wider exposure latitude and post-processing algorithms which can mask the evidence of underexposure and overexposure. Underexposure produces noisy, grainy images which can impede diagnosis and overexposure results in a greater radiation dose to the patient. These exposure errors can result from inaccurate adjustment of exposure factors in response to changes in patient thickness. This study aims to identify all published radiographic exposure adaptation systems which have been, or are being, used in general radiography and discuss their applicability to digital systems. Studies in EMBASE, MEDLINE, CINAHL and SCOPUS were systematically reviewed. Some of the search terms used were exposure adaptation, exposure selection, exposure technique, 25% rule, 15% rule, DuPont™ Bit System and radiography. A manual journal-specific search was also conducted in The Radiographer and Radiologic Technology. Studies were included if they demonstrated a system of altering exposure factors to compensate for variations in patients for general radiography. Studies were excluded if they focused on finding optimal exposures for an ‘average’ patient or focused on the relationship between exposure factors and dose. The database search uncovered 11 articles and the journal-specific search uncovered 13 articles discussing systems of exposure adaptation. They can be categorised as simple one-step guidelines, comprehensive charts and computer programs. Only two papers assessed the efficacy of exposure adjustment systems. No literature compares the efficacy of exposure adaptations system for film/screen radiography with digital radiography technology nor is there literature on a digital specific exposure adaptation system.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2017

Numerical Analysis of Flow Instability in Once-through Steam Generator

Two-phase flow instability is a critical area to consider in the design of steam generators. Oscillation of the flow rate and the system pressure caused by heating may cause several problems and is unfavorable in an extreme case because it causes a burnout of the heat transfer surface. A large amplitude variation in the heat transfer tube wall temperature generally occurs under density wave oscillation (DWO) conditions, and a continuous cycling tube wall temperature may lead to damage to the tube, causing thermal fatigue problems. Therefore, instability of the flow should be avoided, and a two-phase flow system should be designed to have a sufficient margin to avoid this. A computer program was developed for predicting a two-phase flow instability in a steam generator heated by liquid sodium, and the results of numerical studies for several parameters are presented in this paper.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

A GPU-based compressible combustion solver for applications exhibiting disparate space and time scales

High-speed chemically active flows pose significant computational challenges due to their disparate space and time scales, with stiff chemistry often dominating simulation time. While modern scientific computing programs achieve exascale performance by leveraging graphics processing units (GPUs), existing GPU-based compressible combustion solvers face critical limitations in memory management, load balancing, and handling the highly localized nature of chemical reactions. To this end, we present a high-performance compressible reacting flow solver built on the AMReX framework and optimized for multi-GPU settings. Here, our approach addresses three GPU performance bottlenecks: memory access patterns through column-major storage optimization, computational workload variability via a bulk-sparse integration strategy for chemical kinetics, and multi-GPU load distribution for adaptive mesh refinement applications. The solver adapts existing matrix-based chemical kinetics formulations to multi-grid contexts. Using representative combustion applications, including 2D and 3D detonations and a 3D jet-in-crossflow configuration, we demonstrate 1.4–5× performance improvements over initial implementations on an in-house cluster of NVIDIA H100 GPUs, and near-ideal weak scaling on the Frontier supercomputer (Oak Ridge Leadership Computing Facility) with up to 1024 AMD Instinct MI250X GPUs. Roofline analysis reveals substantial improvements in arithmetic intensity for both convection (∼ 10 ×) and chemistry (∼ 4 ×) routines, confirming efficient utilization of GPU memory bandwidth and computational resources.

42 ENGINEERING↗

DOE OSTI2018

Series Solution for Magnetic Flux Density of Circular Current Loop and a Relevant Application

The series solution to the magnetic flux density of a circular current loop is presented in the paper. The convergences of these series are assessed. Comparing the result with elliptic integral method, the validity and feasibility of series solution were verified. A computer program has been developed by the method to calculate the magnetic flux density of a multi-coil magnet and its uniformity successfully.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

User’s Manual for Seal_Flux: A Seal Barrier Reduced-Order Model

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

User’s Manual for Seal_Flux: A Seal Barrier Reduced-Order Model (Update)

This report provides a brief description on the use of the Seal_Flux computer program developed as part of the effort to quantify the risk of geologic storage of carbon dioxide (CO 2 ) under the U.S. Department of Energy’s (DOE) National Risk Assessment Partnership (NRAP). The Seal_Flux code simulates the flow of CO 2 through a low permeability rock horizon or seal formation overlying the storage reservoir into which CO 2 is injected. A two-phase, relative permeability approach with Darcy’s law is used for one-dimensional (1D) flow computations of CO 2 through the horizon in the vertical direction. The code also allows the simulation of time-dependent processes that can influence such flow. However, as part of its design, Seal_Flux is what can be termed a “reduced-order model” (ROM) and is not intended as a full-functioning flow code. The theory and simulation in the code is streamlined and directed towards the implementation of Monte Carlo risk analyses of CO 2 transport or as termed in this context as “leakage.” While presented in this report as a stand-alone tool, the Seal_Flux code is intended to function in the future as one of several models as part of an integrated, systems-level model of CO 2 storage performance. Finally, the code is written in Python 3.10 to provide an open framework for further development by others and to assist in linking the code with other modules in an integrated assessment model.

58 GEOSCIENCES↗

DOE OSTI2016

Strength of concrete structures under dynamic loading

The use of elastic supports is one the efficient methods of decreasing the dynamic loading. The paper describes the influence of elastic supports on the stress-strain state of steel concrete structures exposed to one-time dynamic loading resulting in failure. Oblique bending beams on elastic supports and their elastic, elastoplastic, and elastoplastic consolidation behavior are considered in this paper. For numerical calculations the developed computer program is used based on the finite element method. Research findings prove high efficiency of elastic supports under dynamic loading conditions. The most effective behavior of elastic supports is demonstrated at the elastoplastic stage. A good agreement is observed between the theoretical and experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A software library based on this algorithm has been implemented in C++11 and has been released.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A Comparison of RESRAD and GoldSim Models for Assessing Radiological Dose for a RCRA Landfill - 20418

US Ecology Idaho (USEI) operates a Resource Conservation and Recovery Act (RCRA) Subtitle C, Hazardous Waste Treatment, Storage, and Disposal (TSD) Facility on a 640-acre property in Owyhee County, Idaho. USEI accepts a wide variety of RCRA-exempt low activity radioactive wastes, including naturally occurring radioactive material (NORM) and technologically enhanced NORM (TENORM) (USEI 2009). The performance of the landfill with regard to radiological operating permit requirements was previously assessed using a model constructed with the residual radioactivity (RESRAD) computer program, developed by Argonne National Laboratory for the U.S. Department of Energy (DOE). RESRAD supports the evaluation of several environmental transport pathways related to a radionuclide-contaminated soil source term, but it was not conceived as a model for the evaluation of landfill radiological performance. A more comprehensive and realistic model is desired in order to better support submissions to both the State of Idaho's Department of Environmental Quality as well as the U.S. Nuclear Regulatory Commission. A Performance Assessment (PA) computer model was developed using GoldSim software for the USEI RCRA Subtitle C landfill. The RESRAD computer model was specifically developed for calculating soil cleanup criteria and radiological dose and cancer risk from residual radioactive material in soil. To evaluate site-specific conditions, users may select from among a number of available environmental transport and exposure pathways and modify 'default' parameter values. In GoldSim, a user must construct the model 'from scratch.' However, this modeling is facilitated by a number of specialized elements available in GoldSim to support a radiological mass transport model. These include elements for defining radiological decay and ingrowth, container failure and radiological release, advective and diffusive transport, and other processes. Advantages afforded by the use of RESRAD for modeling radiological dose for a RCRA Subtitle C landfill include ease of use and reasonable flexibility in specifying site-specific conditions. GoldSim allows for considerably more flexibility and site-specificity than RESRAD, including evaluation of potentially relevant environmental transport processes not supported in RESRAD. The probabilistic modeling capabilities of GoldSim also far exceed those of RESRAD. The pros and cons of RESRAD and GoldSim for this modeling problem are explored with a focus on identifying approaches and critical factors in identifying the appropriate platform. The capabilities of RESRAD and GoldSim for mathematically modeling the disposal system will be contrasted and compared. For example, the existing RESRAD radiological safety assessment evaluated potentially complete exposure pathways related to infiltration to groundwater and upwards diffusion of radon. Additional transport pathways identified in the USEI Idaho facility Conceptual Site Model include deposition of radon decay products in cover material, root uptake of radionuclides in disposed wastes by native plants, and mixing of cover material by burrowing animals. Results of the two models and how the different transport and dose pathways affect results will be discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Accurate ab initio vibrational energies of methyl chloride

Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup HL}, and CBS-37{sup HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup HL} and CBS-37{sup HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Software only intra-compute unit redundant multithreading for GPUs

A system, method and computer program product to execute a first and a second work-item, and compare the signature variable of the first work-item to the signature variable of the second work-item. The first and the second work-items are mapped to an identifier via software. This mapping ensures that the first and second work-items execute exactly the same data for exactly the same code without changes to the underlying hardware. By executing the first and second work-items independently, the underlying computation of the first and second work-item can be verified. Moreover, system performance is not substantially affected because the execution results of the first and second work-items are compared only at specified comparison points.

Lyashevsky, Alexander↗

DOE OSTI2020

An Analytic Benchmark for the Solution to the Isotopic Fission Spectrum Mixture Problem

In neutron transport calculations, it is common to specify material compositions in terms of constituent isotopes. Material compositions may be described by isotope number densities and associated microscopic cross sections. For general reaction cross sections, the macroscopic cross sections of a composition are simply the summation of the sum of the products of isotope number densities and microscopic cross sections. A notable exception is the mixture of the neutron fission spectrum in fissile material. To demonstrate proper and improper mixture of the neutron fission spectrum, a zero-dimensional test problem is developed. Using the test problem, it is demonstrated that the improper mixing of the fission spectrum results in an eigenvalue error of approximately 65 pcm. Though this may seem small, any error in such a simple calculation is unacceptable. In similar infinite-homogeneous test problems, eigenvalue errors of more than 300 pcm have been observed. It is also shown that the error due to fission spectrum mixing can be exaggerated for computer program verification purposes. It is concluded that the proper mixture of the neutron fission spectrum is essential for accurate neutron transport simulations. The effect of improper neutron fission spectrum mixture is demonstrated and quantified and this test problem may be used for verification purposes in the future.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Software only inter-compute unit redundant multithreading for GPUs

A system, method and computer program product to execute a first and a second work-group, and compare the signature variables of the first work-group to the signature variables of the second work-group via a synchronization mechanism. The first and the second work-group are mapped to an identifier via software. This mapping ensures that the first and second work-groups execute exactly the same data for exactly the same code without changes to the underlying hardware. By executing the first and second work-groups independently, the underlying computation of the first and second work-groups can be verified. Moreover, system performance is not substantially affected because the execution results of the first and second work-groups are compared only at specified comparison points.

Lyashevsky, Alexander↗

DOE OSTI2010

PAGOSA physics manual

PAGOSA is a computational fluid dynamics computer program developed at Los Alamos National Laboratory (LANL) for the study of high-speed compressible flow and high-rate material deformation. PAGOSA is a three-dimensional Eulerian finite difference code, solving problems with a wide variety of equations of state (EOSs), material strength, and explosive modeling options.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Managing Resin Wastes - Crossing the Digital Divide - 18326

The most important factor undercutting optimal waste management in the nuclear industry is developing a clear picture of the radioactivity content of the waste and its impact on waste disposal cost. For almost 35 years since the publishing of 10CFR61, waste characterization has relied on building its basis from samples collected from the final waste product as it is drawn from service or as it is packaged for disposal. This practice of sampling the product after it was collected continues to be followed to this day; 35 years after the publication of 10CFR61. This process, as it is followed, relies on minimum information and plant knowledge to formulate the characterization. While 10CFR61 and additional guidance documents promote the approach of using anticipated and statistically based scaling factors in addition to using data collected over time and a finite grouping of waste streams encompassing plant wastes, this guidance is often ignored in favor of using the earlier fallback options in the case of a limited sample base. The fallback allows the use of a final sample drawn from the waste when other data was not sufficiently available to be aligned to develop meaningful statistics. The determination of representativeness is obviated by the single sample resulting in a new waste stream being declared with every package. The sample used without statistical corroboration often is not representative. It would be unexpected if that sample were actually representative of anything more than itself. This paper discusses viable options for developing the basis for characterization through direct process monitoring to follow the accumulation of activity at the point of generation relying on hundreds of measurements being collected on a daily and weekly basis that can provide a much more reliable result along with significant cost savings. Direct monitoring of the accumulation of activity in process streams generating solid radwaste, including demineralizers and filter streams, is a more precise approach. Nearly all of these streams are monitored by plant chemistry on a regular schedule to maintain water quality and track fuel performance. The discussion in this paper will focus on resin bed tracking and how process knowledge drawn from routinely collected chemistry data can be brought together to form a consistent and precise solid waste radioactivity inventory. Some of the specific points covered in the paper include application and expansion of the fission product release computer program 3R-STAT, the importance of the spent fuel pool in radioactivity generation and its influence on the overall source term, and results from sample measurements collected over several years to corroborate using direct process measurements for the primary characterization basis. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2011

PEBBLES Operation and Theory Manual

The PEBBLES manual describes the PEBBLES code. The PEBBLES code is a computer program designed to simulation the motion, packing and vibration of spheres that undergo various mechanical forces including gravitation, Hooke’s law force and various friction forces. The frictional forces include true static friction that allows non-zero angles of repose. Each pebble is individually simulated using the distinct element method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Sustaining and Extending the Open Science Grid: Science Innovation on a PetaScale Nationwide Facility (DE-FC02-06ER41436) SciDAC-2 Closeout Report

Under this SciDAC-2 grant the project’s goal w a s t o stimulate new discoveries by providing scientists with effective and dependable access to an unprecedented national distributed computational facility: the Open Science Grid (OSG). We proposed to achieve this through the work of the Open Science Grid Consortium: a unique hands-on multi-disciplinary collaboration of scientists, software developers and providers of computing resources. Together the stakeholders in this consortium sustain and use a shared distributed computing environment that transforms simulation and experimental science in the US. The OSG consortium is an open collaboration that actively engages new research communities. We operate an open facility that brings together a broad spectrum of compute, storage, and networking resources and interfaces to other cyberinfrastructures, including the US XSEDE (previously TeraGrid), the European Grids for ESciencE (EGEE), as well as campus and regional grids. We leverage middleware provided by computer science groups, facility IT support organizations, and computing programs of application communities for the benefit of consortium members and the US national CI.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Existing Fortran interfaces to Trilinos in preparation for exascale ForTrilinos development

This report summarizes the current state of Fortran interfaces to the Trilinos library within several key applications of the Exascale Computing Program (ECP), with the aim of informing developers about strategies to develop ForTrilinos, an exascale-ready, Fortran interface software package within Trilinos. The two software projects assessed within are the DOE Office of Science's Accelerated Climate Model for Energy (ACME) atmosphere component, CAM, and the DOE Office of Nuclear Energy's core-simulator portion of VERA, a nuclear reactor simulation code. Trilinos is an object-oriented, C++ based software project, and spans a collection of algorithms and other enabling technologies such as uncertainty quantification and mesh generation. To date, Trilinos has enabled these codes to achieve large-scale simulation results, however the simulation needs of CAM and VERA-CS will approach exascale over the next five years. A Fortran interface to Trilinos that enables efficient use of programming models and more advanced algorithms is necessary. Where appropriate, the needs of the CAM and VERA-CS software to achieve their simulation goals are called out specifically. With this report, a design document and execution plan for ForTrilinos development can proceed.

97 MATHEMATICS AND COMPUTING↗