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DOE OSTI2014

TU-F-18C-07: Hardware Advances for MTF Improvement in Dedicated Breast CT

Purpose: In this study, we have designed and implemented a prototype dedicated breast CT system (bCT) to improve the spatial resolution characteristics, in order to improve detection of micro-calcifications. Methods: A 10.8 kW water-cooled, tungsten anode x-ray tube, running up to 240 mA at 60 kV, coupled with an x-ray generator specifically designed for this application, and 0.3 mm of added copper filter was used to generate x-ray pulses. A CsI CMOS flat panel detector with a pixel pitch of 0.075 mm in native binning mode was used. The system geometry was designed in a way to achieve an FOV on par with similar bCT prototypes, resulting in a magnification factor of 1.39. A 0.013 mm tungsten wire was used to generate point spread functions. Multiple scans were performed with different numbers of projections, different reconstruction kernel sizes and different reconstruction filters to study the effects of each parameter on MTF. The resulting MTFs were then evaluated quantitatively using the generated PFSs. Duplicate scans with the same parameters were performed on two other dedicated breast CT systems to compare the performance of the new prototype. Results: The results of the MTF experiments demonstrate a significant improvement in the spatial resolution characteristics. In the new prototype, using the pulsed x-ray source results in a restoration of the azimuthal MTF degradation, due to motion blurring previously seen in other bCT systems. Moreover, employing the higher resolution x-ray detector considerably improves the MTF. The MTF at 10% of the new system is at 3.5 1/mm, a factor of 4.36 greater than an earlier bCT scanner. Conclusion: The MTF analysis of the new prototype bCT shows that using the new hardware and control results in a significant improvement in visualization of finer detail. This suggests that the visualization of micro-calcifications will be significantly improved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Screening of Heritage Data for Improving Toughness of Creep-Resistant Martensitic Steels

Data science methods were used to quantify the effect of alloying additions on the tensile behavior of martensitic steels. The effort was undertaken to exploit the heritage data to establish the next experimental design space for the class of 9–12 wt% Cr steels for the application of turbine rotors with an operating temperature of 650 °C and above. Linear, lasso, and multivariate multiple regression models were utilized to identify which alloying elements contribute towards strength and ductility. Visualization techniques such as t-distributed stochastic neighbor embedding and pair-wire element specific comparisons were utilized to explore information gaps that exist within the data. Our research found that tantalum, recently added to improve the creep rupture lifetime, does not show any effect on tensile properties. All combined, the results suggest that the low tempering temperature has compensated for the low alloying additions in the past, therefore, new experiments are needed to isolate the effects of tempering temperature from those of individual elements.

36 MATERIALS SCIENCE↗

DOE OSTI2022

How Can Construction Process Simulation Modeling Aid the Integration of Lean Principles in the Factory-Built Housing Industry?

New and existing factories that produce and deliver factory-built housing can benefit from construction process simulation modeling to explore the integration of Lean principles in their operations. Construction process simulation modeling provides digital or virtual recreations of the real-world factory environments to visualize, quantify, analyze, and optimize their underlying behavior, including factory productivity, material flow, labor dynamics, bottlenecks, and work scope. One of the key benefits of process simulation modeling is the ability to create and compare "what-if" scenarios, including integrating Lean principles such as reducing waste (for example, transportation, waiting), line balancing, and just-in-time concepts. In general, three process simulation methods are widely used: discrete event simulation (DES), agentbased modeling (ABM), and system dynamics (SD). Myriad process simulation software also is available, but depending on the industry, complexity of the system, and purposes of the simulation, some software might be more appropriate. Similar to how computer-aided design (CAD) software such as AutoCAD and Rhinoceros enable building design of modular or factory-built housing, process simulation modeling software such as jStrobe, ProModel, and AnyLogic can enable factory design of new and existing factories to deliver modular affordable housing at scale, as opposed to traditional site-built construction. Software with DES capabilities can help generate a process model that is a logical representation of resources and activities in a factory. Software with CAD-DES integration can leverage product-process data integration to help spatially visualize a DES model of the factory in the CAD environment. Software with multimethod simulation capabilities, widely used in the manufacturing industry, brings together DES, ABM, and SD in a single platform that allows visualization, quantification, analyses, and optimization at varying data fidelities. Near-real-time data from an existing factory can be directly plugged into multimethod simulation software so that the construction process simulation model is a near-accurate representation of the real-world factory conditions. This report provides insights into the use of simulation as an aid to integrate Lean concepts in factories, including guidelines for selecting the appropriate process simulation modeling method and software. These insights have been developed as part of ongoing process simulation modeling research, development, and demonstration projects at the U.S. Department of Housing and Urban Development, the U.S. Department of Energy, and the National Renewable Energy Laboratory focused on how process simulation models can enable better integration of resilience, energy efficiency, and low-carbon design strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Evolution of micro-pores in Ni–Cr alloys via molten salt dealloying

Porous materials with high specific surface area, high porosity, and high electrical conductivity are promising materials for functional applications, including catalysis, sensing, and energy storage. Molten salt dealloying was recently demonstrated in microwires as an alternative method to fabricate porous structures. The method takes advantage of the selective dissolution process introduced by impurities often observed in molten salt corrosion. This work further investigates molten salt dealloying in bulk Ni–20Cr alloy in both KCl–MgCl 2 and KCl–NaCl salts at 700 °C, using scanning electron microscopy, energy dispersive spectroscopy, and X-ray diffraction (XRD), as well as synchrotron X-ray nano-tomography. Micro-sized pores with irregular shapes and sizes ranging from sub-micron to several microns and ligaments formed during the process, while the molten salt dealloying was found to progress several microns into the bulk materials within 1–16 h, a relatively short reaction time, enhancing the practicality of using the method for synthesis. The ligament size increased from ~ 0.7 μm to ~ 1.3 μm in KCl–MgCl 2 from 1 to 16 h due to coarsening, while remaining ~ 0.4 μm in KCl–NaCl during 16 h of exposure. The XRD analysis shows that the corrosion occurred primarily near the surface of the bulk sample, and Cr 2 O 3 was identified as a corrosion product when the reaction was conducted in an air environment (controlled amount sealed in capillaries); thus surface oxides are likely to slow the morphological coarsening rate by hindering the surface diffusion in the dealloyed structure. 3D-connected pores and grain boundary corrosion were visualized by synchrotron X-ray nano-tomography. This study provides insights into the morphological and chemical evolution of molten salt dealloying in bulk materials, with a connection to molten salt corrosion concerns in the design of next-generation nuclear and solar energy power plants.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Chapter 16: Lignin Visualization: Advanced Microscopy Techniques for Lignin Characterization

Visualization of lignin in plant cell walls, with both spatial and chemical resolution, is emerging as an important tool to understand lignin's role in the plant cell wall's nanoscale architecture and to understand and design processes intended to modify the lignin. As such, this chapter reviews recent advances in advanced imaging methods with respect to lignin in plant cell walls. This review focuses on the importance of lignin detection and localization for studies in both plant biology and biotechnology. Challenges going forward to identify and delineate lignin from other plant cell wall components and to quantitatively analyze lignin in whole cell walls from native plant tissue and treated biomass are also discussed.

09 BIOMASS FUELS↗

DOE OSTI2023

Coarse-to-fine Task-driven Inpainting for Geoscience Images

The processing and recognition of geoscience images have wide applications. Most of existing researches focus on understanding the high-quality geoscience images by assuming that all the images are clear. However, in many real-world cases, the geoscience images might contain occlusions during the image acquisition. This problem actually implies the image inpainting problem in computer vision and multimedia. As far as we know, all the existing image inpainting algorithms learn to repair the occluded regions for a better visualization quality, they are excellent for natural images but not good enough for geoscience images, and they never consider the following geoscience task when developing inpainting methods. Here, this paper aims to repair the occluded regions for a better geoscience task performance and advanced visualization quality simultaneously, without changing the current deployed deep learning based geoscience models. Because of the complex context of geoscience images, we propose a coarse-to-fine encoder-decoder network with the help of designed coarse-to-fine adversarial context discriminators to reconstruct the occluded image regions. Due to the limited data of geoscience images, we propose a MaskMix based data augmentation method, which augments inpainting masks instead of augmenting original images, to exploit the limited geoscience image data. The experimental results on three public geoscience datasets for remote sensing scene recognition, cross-view geolocation and semantic segmentation tasks respectively show the effectiveness and accuracy of the proposed method. The code is available at: https://github.com/HMS97/Task-driven-Inpainting.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

HiTEM

SAND2025-03438O HiTEM3d v1.0 is a user-friendly software designed to simulate how electromagnetic signals move through large geological environments, particularly around wellbores. It helps geophysicists and resource explorers understand subsurface conditions more effectively and affordably. By simplifying complex geological models, HiTEM3d allows users to visualize and analyze electromagnetic fields, making it easier to identify valuable resources like minerals or water. Its efficient processing capabilities ensure quick results, making it an essential tool for anyone involved in geophysical research or exploration. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Weiss, Chester [Sandia National Lab. (SNL-CA), Liv↗

DOE OSTI2026

GRIDAPPSD/distopf (33583-E)

DistOPF is an open-source Python package providing a three-phase, asymmetric optimal power flow (OPF) tool specifically designed for distribution systems. The key inventive features include: - Asymmetrical 3-phase OPF modeling for distribution systems with unbalanced phases - Comprehensive control optimization supporting both active (P) and reactive (Q) power control variables - Built-in visualization and validation tools - Standard test system benchmarking platform for algorithm development and comparison - Modular CSV-based input system using Pandas DataFrames for flexible model specification - Standard power distribution model importer enabling direct conversion from CIM and OpenDSS format to optimization-ready models - Multiple solve interface compatibility (PYOMO, CVXPY, SciPy) with automatic solver selection based on problem type

Gray, Nathan [Pacific Northwest National Laborator↗

DOE OSTI2014

3rd Annual Earth System Grid Federation and 3rd Annual Earth System Grid Federation and Ultrascale Visualization Climate Data Analysis Tools Face-to-Face Meeting Report December 2013

The climate and weather data science community gathered December 3–5, 2013, at Lawrence Livermore National Laboratory, in Livermore, California, for the third annual Earth System Grid Federation (ESGF) and Ultra-scale Visualization Climate Data Analysis Tools (UV-CDAT) Face-to-Face (F2F) Meeting, which was hosted by the Department of Energy, National Aeronautics and Space Administration, National Oceanic and Atmospheric Administration, the European Infrastructure for the European Network of Earth System Modelling, and the Australian Department of Education. Both ESGF and UV-CDAT are global collaborations designed to develop a new generation of open-source software infrastructure that provides distributed access and analysis to observed and simulated data from the climate and weather communities. The tools and infrastructure developed under these international multi-agency collaborations are critical to understanding extreme weather conditions and long-term climate change, while the F2F meetings help to build a stronger climate and weather data science community and stronger federated software infrastructure. The 2013 F2F meeting determined requirements for existing and impending national and international community projects; enhancements needed for data distribution, analysis, and visualization infrastructure; and standards and resources needed for better collaborations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Xi-cam : a versatile interface for data visualization and analysis

Xi-cam is an extensible platform for data management, analysis and visualization. Xi-cam aims to provide a flexible and extensible approach to synchrotron data treatment as a solution to rising demands for high-volume/high-throughput processing pipelines. The core of Xi-cam is an extensible plugin-based graphical user interface platform which provides users with an interactive interface to processing algorithms. Plugins are available for SAXS/WAXS/GISAXS/GIWAXS, tomography and NEXAFS data. With Xi-cam 's `advanced' mode, data processing steps are designed as a graph-based workflow, which can be executed live, locally or remotely. Remote execution utilizes high-performance computing or de-localized resources, allowing for the effective reduction of high-throughput data. Xi-cam 's plugin-based architecture targets cross-facility and cross-technique collaborative development, in support of multi-modal analysis. Xi-cam is open-source and cross-platform, and available for download on GitHub.

Pandolfi, Ronald J. (ORCID:0000000308248548)↗

DOE OSTI2020

NEAMS Workbench Status and Capabilities

The mission of the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is to develop, apply, deploy, and support state-of-the-art predictive modeling and simulation tools for the design and analysis of current and future nuclear energy systems. This is accomplished by using computing architectures that range from laptops to leadership-class facilities. The NEAMS Workbench is a new initiative that will facilitate the transition from conventional tools to highfidelity tools by providing a common user interface for model creation, review, execution, output review, and visualization for integrated codes. The Workbench can use common user input, including engineering-scale specifications that are expanded into application-specific input requirements through the use of customizable templates. The templating process can enable multifidelity analysis of a system from a common set of input data. Additionally, the common user input processor can provide an enhanced alternative application input that provides additional conveniences compared with native input, especially for legacy codes. Expansion of the integrated codes and application templates available in the Workbench will broaden the NEAMS user community and will facilitate system analysis and design. Current and planned capabilities of the NEAMS Workbench are detailed herein.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Efficient exascale discretizations: High-order finite element methods

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of floating point operations to energy intensive data movement. One of the few viable approaches to achieve high efficiency in the area of PDE discretizations on unstructured grids is to use matrix-free/partially assembled high-order finite element methods, since these methods can increase the accuracy and/or lower the computational time due to reduced data motion. In this paper we provide an overview of the research and development activities in the Center for Efficient Exascale Discretizations (CEED), a co-design center in the Exascale Computing Project that is focused on the development of next-generation discretization software and algorithms to enable a wide range of finite element applications to run efficiently on future hardware. CEED is a research partnership involving more than 30 computational scientists from two US national labs and five universities, including members of the Nek5000, MFEM, MAGMA and PETSc projects. We discuss the CEED co-design activities based on targeted benchmarks, miniapps and discretization libraries and our work on performance optimizations for large-scale GPU architectures. We also provide a broad overview of research and development activities in areas such as unstructured adaptive mesh refinement algorithms, matrix-free linear solvers, high-order data visualization, and list examples of collaborations with several ECP and external applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

A generative graph model for electrical infrastructure networks

We propose a generative graph model for electrical infrastructure networks that accounts for heterogeneity in both node and edge type. To inform the design of this model, we analyze the properties of power grid graphs derived from the U.S. Eastern Interconnection, Texas Interconnection, and Poland transmission system power grids. Across these datasets, we find subgraphs induced by nodes of the same voltage level exhibit shared structural properties atypical to small-world networks, including low local clustering, large diameter and large average distance. On the other hand, we find subgraphs induced by transformer edges linking nodes of different voltage types contain a more limited structure, consisting mainly of small, disjoint star graphs. The goal of our proposed model is to match both these inter and intra-network properties by proceeding in two phases: we first generate subgraphs for each voltage level and then generate transformer edges that connect these subgraphs. The first phase of the model adapts the Chung-Lu random graph model, taking desired vertex degrees and desired diameter as inputs, while the second phase of the model is based on a simpler random star graph generation process. We test the performance of our model by comparing its output across many runs to the aforementioned real data. In nearly all categories tested, we find our model is more accurate in reproducing the unusual mixture of properties apparent in the data than the Chung-Lu model. We also include graph visualization comparisons, as well as a brief analysis of edge-deletion resiliency. Ultimately, our model may be used to generate synthetic graph data, test hypotheses and algorithms at different scales, and serve as a baseline model on top of which further electrical network properties, device models, and interdependencies to other networks, may be appended.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III

Presented and discussed here is the implementation of a software solution that provides prompt X-ray diffraction data analysis during fast dynamic compression experiments conducted within the dynamic diamond anvil cell technique. It includes efficient data collection, streaming of data and metadata to a high-performance cluster (HPC), fast azimuthal data integration on the cluster, and tools for controlling the data processing steps and visualizing the data using the DIOPTAS software package. This data processing pipeline is invaluable for a great number of studies. The potential of the pipeline is illustrated with two examples of data collected on ammonia–water mixtures and multiphase mineral assemblies under high pressure. The pipeline is designed to be generic in nature and could be readily adapted to provide rapid feedback for many other X-ray diffraction techniques, e.g. large-volume press studies, in situ stress/strain studies, phase transformation studies, chemical reactions studied with high-resolution diffraction etc.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Tackling the Challenges in Scene Graph Generation With Local-to-Global Interactions

In this work, we seek new insights into the underlying challenges of the scene graph generation (SGG) task. Quantitative and qualitative analysis of the visual genome (VG) dataset implies: 1) ambiguity: even if interobject relationship contains the same object (or predicate), they may not be visually or semantically similar; 2) asymmetry: despite the nature of the relationship that embodied the direction, it was not well addressed in previous studies; and 3) higher-order contexts: leveraging the identities of certain graph elements can help generate accurate scene graphs. Motivated by the analysis, we design a novel SGG framework, Local-to-global interaction networks (LOGINs). Locally, interactions extract the essence between three instances of subject, object, and background, while baking direction awareness into the network by explicitly constraining the input order of subject and object. Globally, interactions encode the contexts between every graph component (i.e., nodes and edges). Finally, Attract and Repel loss is utilized to fine-tune the distribution of predicate embeddings. By design, our framework enables predicting the scene graph in a bottom-up manner, leveraging the possible complementariness. To quantify how much LOGIN is aware of relational direction, a new diagnostic task called Bidirectional Relationship Classification (BRC) is also proposed. Overall, experimental results demonstrate that LOGIN can successfully distinguish relational direction than existing methods (in BRC task), while showing state-of-the-art results on the VG benchmark (in SGG task).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

NEAMS Workbench 1.0 Beta

The mission of the US Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program is to develop, apply, deploy, and support state-of-the-art predictive modeling and simulation tools for the design and analysis of current and future nuclear energy systems. This is accomplished using computing architectures that range from laptops to leadership-class facilities. The NEAMS Workbench is a new initiative that will facilitate the transition from conventional tools to high-fidelity tools by providing a common user interface for model creation, review, execution, output review, and visualization for integrated codes. The Workbench can use common user input, including engineering scale specifications that are expanded into application-specific input requirements through the use of customizable templates. The templating process enables multi-fidelity analysis of a system from a common set of input data. Additionally, the common user input processor can provide an enhanced alternative application input that provides additional conveniences over the native input, especially for legacy codes. Expansion of the integrated codes and application templates available in the Workbench will broaden the NEAMS user community and will facilitate system analysis and design. Current and planned capabilities of the NEAMS Workbench are detailed here.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

NEAMS Workbench Status and Capabilities

The mission of the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is to develop, apply, deploy, and support state-of-the-art predictive modeling and simulation tools for the design and analysis of current and future nuclear energy systems. This is accomplished by using computing architectures that range from laptops to leadership-class facilities. The NEAMS Workbench is a new initiative that will facilitate the transition from conventional tools to high fidelity tools by providing a common user interface for model creation, review, execution, output review, and visualization for integrated codes. The Workbench can use common user input, including engineering-scale specifications that are expanded into application-specific input requirements through the use of customizable templates. The templating process can enable multifidelity analysis of a system from a common set of input data. Additionally, the common user input processor can provide an enhanced alternative application input that provides additional conveniences over the native input, especially for legacy codes. Expansion of the integrated codes and application templates available in the Workbench will broaden the NEAMS user community and will facilitate system analysis and design. Current and planned capabilities of the NEAMS Workbench are detailed here.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

A Novel Mobile Examination and Remediation Facility for On-Site Remediation of Dry Storage Systems - 18389

Most of the spent nuclear fuel (SNF) in dry storage in the United States is safely and securely stored in dual-purpose (i.e., storage and transportation) canisters [1]. However, some of the SNF is stored in storage-only (i.e., non-transportable) packages, or packages that may become nonconforming for continued storage or transportation for a variety of reasons. Currently, the capability to remediate dry storage systems (DSSs) for SNF that are not transportable or that need to be repaired to maintain confinement boundary integrity during storage service does not exist without on-site access to a spent fuel pool. Hence, there is a potential future need for a mobile facility with remediation capabilities that can be used at multiple storage installations. These capabilities would permit needed repairs to an existing DSS to support continued storage or for the dry transfer of fuel to a new conveyance suitable for transport, if necessary. This is a technical paper that does not take into account the contractual limitations under the Standard Contract for Disposal of Spent Nuclear Fuel and/or High-Level Radioactive Waste (Standard Contract) (10 CFR Part 961). Under the provisions of the Standard Contract, DOE does not consider spent nuclear fuel in canisters to be an acceptable waste form, absent a mutually agreed to contract amendment. To the extent discussions or recommendations in this paper conflict with the provisions of the Standard Contract, the Standard Contract provisions prevail. A novel design concept for a Mobile Examination and Remediation Facility (MERF) is proposed with functions and capabilities to remediate a DSS. The proposed MERF would be a multi-purpose facility, remotely operated and computer-controlled with semi-automated equipment to allow trained operators to safely perform remediation activities while keeping worker radiation dose as low as reasonably achievable. It would include a shielded rotating platform with support towers and would use commercial off- the-shelf examination and repair equipment. A slip ring arrangement underneath the rotating platform would allow for the power supply without impeding the continuous rotation and would simplify cable management. The support towers would be mounted on the rotating platform, and each tower would have vertical and horizontal positioning capability for axial and radial tool location. The rotating platform would be attached to the main MERF structure. Capabilities would include visual, surface, and volumetric examinations to fully characterize physical conditions on canister surface before and after a repair; repair techniques, e.g., laser beam welding, friction stir welding, or cold spray, to perform needed remediation activities; and associated equipment for surface preparation such as cutting and grinding equipment. The proposed design would be simple, modular, robust, economically viable, and easily transportable and would have a small footprint. The modular design would present several advantages including compatibility with a variety of different DSSs, on-site assembly, and transportability; it also would be built in interchangeable sections to facilitate decontamination. Further, shielding would be supplemented through interface with the existing transfer cask and storage overpack. Robustness and canister stability would be achieved using pneumatic holders and steel support structures designed with vibration absorbers to reduce impacts and/or a 'pendulum' effect during a seismic event. Thus, the proposed MERF would be designed to: (i) minimize handling of an affected DSS to the extent practicable, (ii) provide radiation shielding and minimize dose to operators and the public during remediation activities, and (iii) enable examination, repair, and repackaging. This paper describes the proposed MERF design concept and capabilities, main components, equipment, different modes of operation, and operating procedures. Structural and safety assessments would need to be performed before final design, licensing, and deployment. The MERF is evaluated with respect to regulatory impact (first of a kind, prior experience), operational impact (safety, security, staffing, ongoing operations, constraints), worker dose (low, medium, high), cost (low, medium, high), schedule (duration, time sequence), and technology readiness level. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗