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At least 1,045 records · Page 58

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DOE OSTI2024

Multi-Physics Topology Optimization for Dual Flow Heat Exchangers

Current heat exchanger (HX) designs are subjected to strict constraints pertaining to their manufacturability through conventional lengthy and expensive processes consisting of subtractive, forming and brazing processes. Therefore, existing HXs are typically restricted to the classical and rather simple geometries, such as plate-fin or shell-tube geometries, with lower efficiency and larger size. To increase HX efficiencies, novel designs are needed. Recent advances in topology optimization (TO) and additive manufacturing (AM) offer significant flexibility in design and fabrication of complex geometries, with potentially superior thermo-mechanical performance and high-power density. On the other hand, there is no commercially available software tool that addresses the combined coupling of structural, fluid dynamics, and thermal with multiple materials (hot and cold streams, solid, and void space) in TO of HXs. The goal of this project is to develop a multi-physics multi-phase TO approach to enhance the performance of HXs. The optimized design will be additively manufactured and tested in a physical environment to quantify its performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Elaboration of Energy Balance: A Model for the Brazilian States

The energy balance constitutes a powerful management instrument for government agencies, as it offers an overview of the energy situation of the country (or region) and serves as a guide for energy policies and monitoring of these policies. Although Brazil has published the national energy balance for more than half a century, the national publication does not adequately address energy statistics at the level of the states. This occurs either due to the lack of specific data or the absence of total disaggregation. Accordingly, the elaboration and implementation of public policies for the energy sector in the Brazilian states lack consistent energy statistics. Therefore, this paper aims to present a model for the Brazilian states to elaborate the energy balance. The proposed model consists of applying internationally referenced methodologies to develop a user-friendly software, which includes automatic energy unit conversions, different chart styles, high-level data organization, and Sankey diagrams. As a result, the software can be adopted by local governments as a tool to maintain the state energy balance publication periodically, and hence obtain the detailed information necessary to manage and formulate energy policies. The advantage of the software is that it can be operated by non-experts and the energy flow as well as the entire report can be generated automatically. The proposed software was successfully used to generate the energy balance of the Mato Grosso do Sul state.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2017

Divide and Conquer (DC) BLAST: fast and easy BLAST execution within HPC environments

Bioinformatics is currently faced with very large-scale data sets that lead to computational jobs, especially sequence similarity searches, that can take absurdly long times to run. For example, the National Center for Biotechnology Information (NCBI) Basic Local Alignment Search Tool (BLAST and BLAST+) suite, which is by far the most widely used tool for rapid similarity searching among nucleic acid or amino acid sequences, is highly central processing unit (CPU) intensive. While the BLAST suite of programs perform searches very rapidly, they have the potential to be accelerated. In recent years, distributed computing environments have become more widely accessible and used due to the increasing availability of high-performance computing (HPC) systems. Therefore, simple solutions for data parallelization are needed to expedite BLAST and other sequence analysis tools. However, existing software for parallel sequence similarity searches often requires extensive computational experience and skill on the part of the user. In order to accelerate BLAST and other sequence analysis tools, Divide and Conquer BLAST (DCBLAST) was developed to perform NCBI BLAST searches within a cluster, grid, or HPC environment by using a query sequence distribution approach. Scaling from one (1) to 256 CPU cores resulted in significant improvements in processing speed. Thus, DCBLAST dramatically accelerates the execution of BLAST searches using a simple, accessible, robust, and parallel approach. DCBLAST works across multiple nodes automatically and it overcomes the speed limitation of single-node BLAST programs. DCBLAST can be used on any HPC system, can take advantage of hundreds of nodes, and has no output limitations. Thus, this freely available tool simplifies distributed computation pipelines to facilitate the rapid discovery of sequence similarities between very large data sets.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Model-Based Design and Integration of Large Li-ion Battery Systems

This presentation introduces physics-based models of batteries and software toolsets, including those developed by the U.S. Department of Energy's (DOE) Computer-Aided Engineering for Electric-Drive Vehicle Batteries Program (CAEBAT). The presentation highlights achievements and gaps in model-based tools for materials-to-systems design, lifetime prediction and control.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2018

When Data Analytics Meet Site Operation: Benefits and Challenges

Demand for using data analytics for energy management in buildings is rising. Such analytics are required for advanced measurement and verification, commissioning, automated fault-detection and diagnosis, and optimal control. While novel analytics algorithms continue to be developed, bottlenecks and challenges arise when deploying them for demonstration, for a number of reasons that do not necessarily have to do with the algorithms themselves. It is important for developers of new technologies to be aware of the challenges and potential solutions during demonstration. Therefore, this paper describes a recent deployment of an automated, physical model-based, FDD and optimal control tool, highlighting its design and as-operated benefits that the tool provides. Furthermore, the paper presents challenges faced during deployment and testing along with solutions used to overcome these challenges. The challenges have been grouped into four categories: Data Management, Physical Model Development and Integration, Software Development and Deployment, and Operator Use. The paper concludes by discussing how challenges with this project generalize to common cases, how they could compare to other projects in their severity, and how they may be addressed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

TH-C-12A-12: Veritas: An Open Source Tool to Facilitate User Interaction with TrueBeam Developer Mode

Purpose: To address the challenges of creating delivery trajectories and imaging sequences with TrueBeam Developer Mode, a new open-source graphical XML builder, Veritas, has been developed, tested and made freely available. Veritas eliminates most of the need to understand the underlying schema and write XML scripts, by providing a graphical menu for each control point specifying the state of 30 mechanical/dose axes. All capabilities of Developer Mode are accessible in Veritas. Methods: Veritas was designed using QT Designer, a ‘what-you-is-what-you-get’ (WYSIWIG) tool for building graphical user interfaces (GUI). Different components of the GUI are integrated using QT's signals and slots mechanism. Functionalities are added using PySide, an open source, cross platform Python binding for the QT framework. The XML code generated is immediately visible, making it an interactive learning tool. A user starts from an anonymized DICOM file or XML example and introduces delivery modifications, or begins their experiment from scratch, then uses the GUI to modify control points as desired. The software automatically generates XML plans following the appropriate schema. Results: Veritas was tested by generating and delivering two XML plans at Brigham and Women's Hospital. The first example was created to irradiate the letter ‘B’ with a narrow MV beam using dynamic couch movements. The second was created to acquire 4D CBCT projections for four minutes. The delivery of the letter ‘B’ was observed using a 2D array of ionization chambers. Both deliveries were generated quickly in Veritas by non-expert Developer Mode users. Conclusion: We introduced a new open source tool Veritas for generating XML plans (delivery trajectories and imaging sequences). Veritas makes Developer Mode more accessible by reducing the learning curve for quick translation of research ideas into XML plans. Veritas is an open source initiative, creating the possibility for future developments and collaboration with other researchers. I am an employee of Varian Medical Systems.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2020

CBRN Situational Awareness Tools for the Modern Age

CBRN Situational awareness (SA) should be a key operational requirement in the CNI area of discussion, not only for the “boots-on-the-ground” warfighter, but at a strategic level. For example, maneuver plans will need to be developed for contamination avoidance and battlefield survivability. Large datasets from instruments dispersed across the battlefield will thus need to be collected and processed into a holistic assessment of the radiological hazard. From there, hazard maps then must be distributed at the tactical level, all while continuing to effectively engage a peer adversary. This vision represents a network of sensors, software tools, data processing algorithms, communications suites, and common operational picture (COP) platforms working in concert to inform warfighters and command echelons alike of evolving nuclear and radiological hazards. This complex system-of-systems and the ultimate goal of effective engagement in a nuclear or radiological-hazard battlefield can be achieved through pursuit of improvement in collaborative SA tools.

Becker, Eric M.↗

DOE OSTI2019

Technical Maturity Assessment of Risk-Informed Safety Analysis Tools

Ensuring maximum safety while enhancing economic benefit is one of most important goal of In the of US Light Water Reactor Sustainability (LWRS) program. Optimization of the safety margins will provide best practice to achieve this goal which can also lead to cost reduction. Under the LWRS framework, the Risk-Informed Systems Analysis (RISA) Pathway has been focusing on the optimization of safety margin and minimization of uncertainties to ensure both safety and economics at the highest level. One of the important activities of the pathway is to deploy risk-informed analysis tools to related nuclear industry to support precise representation of safety margins and factors that contribute to cost and safety. The tools therefore need highest technical maturity so that industry can use immediately with strong credibility. The tools should have a capability to support risk-informed decision making for both probabilistic and deterministic elements of safety. The RISA Pathway, therefore, have been performing a comprehensive assessment of technical maturity and verification and validation (V&V) status of selected tools to improve adaptability to the industry. The technical maturity assessment includes three work scope: (a) define requirements based on risk-informed concept; (b) investigate and review development and V&V status for technical maturity assessment; and (c) identify technical gap and propose improvement to meet RISA toolkit requirements. The Requirement Traceability Matrix (RTM) concept was used to capture the requirements from user and developer of the project and/or software. The importance of each requirements was evaluated by Phenomena Identification and Ranking Technology (PIRT) which systematically gathers information and ranks the importance of the information. Finally, degree of the maturity was measured by Technology Readiness Level (TRL) for estimating the maturity of the technologies during the development and acquisition phase of certain technology. This paper summarizes development of assessment method and technical maturity evaluation of multi-purpose probabilistic risk analysis tool RAVEN.

, PIRT↗

DOE OSTI2013

Cementitious Barriers Partnership (CBP): Using the CBP Software Toolbox to Simulate Sulfate Attack and Carbonation of Concrete Structures - 13481

The Cementitious Barriers Partnership (CBP) Project is a multi-disciplinary, multi-institutional collaboration supported by the U.S. Department of Energy Office of Tank Waste Management. The CBP project has developed a set of integrated modeling tools and leaching test methods to help improve understanding and prediction of the long-term hydraulic and chemical performance of cementitious materials used in nuclear applications. State-of-the-art modeling tools, including LeachXS{sup TM}/ORCHESTRA and STADIUM{sup R}, were selected for their demonstrated abilities to simulate reactive transport and degradation in cementitious materials. The new U.S. Environmental Protection Agency leaching test methods based on the Leaching Environmental Assessment Framework (LEAF), now adopted as part of the SW-846 RCRA methods, have been used to help make the link between modeling and experiment. Although each of the CBP tools has demonstrated utility as a standalone product, coupling the models over relevant spatial and temporal solution domains can provide more accurate predictions of cementitious materials behavior over relevant periods of performance. The LeachXS{sup TM}/ORCHESTRA and STADIUM{sup R} models were first linked to the GoldSim Monte Carlo simulator to better and more easily characterize model uncertainties and as a means to coupling the models allowing linking to broader performance assessment evaluations that use CBP results for a source term. Two important degradation scenarios were selected for initial demonstration: sulfate ingress / attack and carbonation of cementitious materials. When sufficient sulfate is present in the pore solution external to a concrete barrier, sulfate can diffuse into the concrete, react with the concrete solid phases, and cause cracking that significantly changes the transport and structural properties of the concrete. The penetration of gaseous carbon dioxide within partially saturated concrete usually initiates a series of carbonation reactions with both dissolved ions and the hydrated cement paste. The carbonation process itself does not have a negative effect, per se, on the paste physical properties and can even result in reduced porosity and can help form a protective layer at the surface of concrete. However, carbonation has been shown to increase leaching of some constituents and can potentially have a detrimental effect on reinforced concrete structures by lowering pH to ca. 9 and de-passivating embedded steel (e.g. rebar) and accelerating corrosion, which are important processes related to high-level waste tank integrity and closure evaluations. The use of the CBP Software Toolbox to simulate these important degradation phenomena for both concrete vaults and high-level waste tanks are demonstrated in this paper. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

SU-D-17A-07: Development and Evaluation of a Prototype Ultrasonography Respiratory Monitoring System for 4DCT Reconstruction

Purpose: Respiratory motion artifacts are commonly seen in the abdominal and thoracic CT images. A Real-time Position Management (RPM) system is integrated with CT simulator using abdominal surface as a surrogate for tracking the patient respiratory motion. The respiratory-correlated four-dimensional computed tomography (4DCT) is then reconstructed by GE advantage software. However, there are still artifacts due to inaccurate respiratory motion detecting and sorting methods. We developed an Ultrasonography Respiration Monitoring (URM) system which can directly monitor diaphragm motion to detect respiratory cycles. We also developed a new 4DCT sorting and motion estimation method to reduce the respiratory motion artifacts. The new 4DCT system was compared with RPM and the GE 4DCT system. Methods: Imaging from a GE CT scanner was simultaneously correlated with both the RPM and URM to detect respiratory motion. A radiation detector, Blackcat GM-10, recorded the X-ray on/off and synchronized with URM. The diaphragm images were acquired with Ultrasonix RP system. The respiratory wave was derived from diaphragm images and synchronized with CT scanner. A more precise peaks and valleys detection tool was developed and compared with RPM. The motion is estimated for the slices which are not in the predefined respiratory phases by using block matching and optical flow method. The CT slices were then sorted into different phases and reconstructed, compared with the images reconstructed from GE Advantage software using respiratory wave produced from RPM system. Results: The 4DCT images were reconstructed for eight patients. The discontinuity at the diaphragm level due to an inaccurate identification of phases by the RPM was significantly improved by URM system. Conclusion: Our URM 4DCT system was evaluated and compared with RPM and GE 4DCT system. The new system is user friendly and able to reduce motion artifacts. It also has the potential to monitor organ motion during therapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2024

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗

DOE OSTI2025

Enhancing occupant behavior representation for interoperability between building information modeling and building energy modeling

Building Performance Simulation (BPS) has been adopted as an essential tool for designing, operating, and retrofitting buildings to optimize energy efficiency throughout the building life cycle. The Green Building XML (gbXML) schema facilitates seamless data exchange between Building Information Modeling (BIM) and Building Energy Modeling (BEM) software tools. However, limited occupant behavior (OB) representation in BIM often leads to inconsistent and inaccurate energy simulation in BEM software. This paper presents 154 systematic enhancements to the existing occupant behavior XML (obXML) schema v1.3.4, initially developed for standardizing OB representation for BEM, to address existing limitations and improve interoperability with BIM models. The enhancements encompass improved integration with BIM models through extended building representations and system operations, expanded support for advanced OB models with additional environmental parameters and mathematical capabilities, and implementation of a standardized model documentation framework. To facilitate seamless data transformation between gbXML and obXML schemas, we developed a publicly available gb-obXML Schema Converter. Three case studies demonstrate the enhanced schema’s capabilities: representation of building information using a two-story office building model, documentation of a window operation behavior model, and validation of the schema converter’s functionality. The enhanced obXML schema v1.4 enables sophisticated modeling of occupant-building interactions while maintaining consistency with industry-standard BIM schemas. The standardized documentation framework facilitates reproducibility and knowledge sharing in the OB research community, while the schema converter automates the integration of building information into OB simulation workflows. These enhancements establish a foundation for more accurate building performance simulation by supporting sophisticated representation of occupant behavior within the BIM-to-BEM simulation workflows.

Chung, Jihoon↗

DOE OSTI2016

SU-F-T-65: AutomaticTreatment Planning for High-Dose Rate (HDR) Brachytherapy with a VaginalCylinder Applicator

Purpose: High dose rate (HDR) brachytherapy treatment planning is conventionally performed in a manual fashion. Yet it is highly desirable to perform computerized automated planning to improve treatment planning efficiency, eliminate human errors, and reduce plan quality variation. The goal of this research is to develop an automatic treatment planning tool for HDR brachytherapy with a cylinder applicator for vaginal cancer. Methods: After inserting the cylinder applicator into the patient, a CT scan was acquired and was loaded to an in-house developed treatment planning software. The cylinder applicator was automatically segmented using image-processing techniques. CTV was generated based on user-specified treatment depth and length. Locations of relevant points (apex point, prescription point, and vaginal surface point), central applicator channel coordinates, and dwell positions were determined according to their geometric relations with the applicator. Dwell time was computed through an inverse optimization process. The planning information was written into DICOM-RT plan and structure files to transfer the automatically generated plan to a commercial treatment planning system for plan verification and delivery. Results: We have tested the system retrospectively in nine patients treated with vaginal cylinder applicator. These cases were selected with different treatment prescriptions, lengths, depths, and cylinder diameters to represent a large patient population. Our system was able to generate treatment plans for these cases with clinically acceptable quality. Computation time varied from 3–6 min. Conclusion: We have developed a system to perform automated treatment planning for HDR brachytherapy with a cylinder applicator. Such a novel system has greatly improved treatment planning efficiency and reduced plan quality variation. It also served as a testbed to demonstrate the feasibility of automatic HDR treatment planning for more complicated cases.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Sustainable Data Evolution Technology for Power Grid Optimization

The SDET Tool is used to create open-access power grid data sets and facilitate updates of these data sets by the community. Pacific Northwest National Laboratory (PNNL) and its power industry and software vendor partners are developing an innovative sustainable data evolution technology (SDET) to create open-access power grid datasets and facilitate updates to these datasets by the power grid community. The objective is to make this a sustained effort within and beyond the ARPA-E GRID DATA program so that the datasets can evolve over time and meet the current and future needs for power grid optimization and potentially other applications in power grid operation and planning.

Source record↗

DOE OSTI2013

OpenEIS Algorithms

The OpenEIS Algorithm package seeks to provide a low-risk path for building owners, service providers and managers to explore analytical methods for improving building control and operational efficiency. Users of this software can analyze building data, and learn how commercial implementations would provide long-term value. The code also serves as a reference implementation for developers who wish to adapt the algorithms for use in commercial tools or service offerings.

Granderon, Jessica↗

DOE OSTI2019

ASC news highlight for HQ, 12/11/18

LLNL’s package management tool, Spack, has reduced software build times from weeks to hours for programmatic codes, and the tool’s popularity has grown beyond the NNSA laboratories. New workflow features and ongoing community-building efforts have led ECP and many top supercomputing sites worldwide to adopt Spack as their official deployment tool. With a community of over 330 Spack contributors, the maintenance burden for over 3,000 open source packages is now shared with other centers. This reduction of general ASC software maintenance costs frees up code development resources to address unique requirements specific to the stockpile stewardship mission.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Sustainable Data Evolution Technology for Power Grid Optimization

Source record↗

DOE OSTI2022

Coupling subsurface and above-surface models for optimizing the design of borefields and district heating and cooling systems in the presence of varying water-table depth. In: Proceedings, 46th Workshop on Geothermal Reservoir Engineering

Dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes, without flow of groundwater. On the other hand, detailed simulation tools for subsurface heat and mass transfer exist, but these fall short in simulating above-surface energy systems. To support the design and operation of such systems, we have developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the ground. For the first, we use the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, we use the TOUGH simulator. TOUGH can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. In previous work, we described the coupling of these software packages, including how time-dependent boundary conditions for the borehole walls are synchronized for use in Modelica and TOUGH. We verified that the coupled Modelica/TOUGH code produced consistent results with the original Modelica code for an idealized problem in which heat transfer was purely by conduction in a uniform geologic medium. Here, we examine less idealized problems for which TOUGH’s advanced capabilities for modeling fluid flow are required. The first problem has a shallow vadose zone, and the second problem has a thicker vadose zone with a water-table depth that varies in time, which requires a fine vertical grid discretization for the TOUGH model.

Doughtry, Christine↗