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At least 1,243 records · Page 69

New developments and verification of fusion blanket simulation capabilities in the MOOSE framework

Multiphysics modeling capabilities have a crucial role to play in the accelerated deployment of fusion energy. To that end, we developed new multiphysics fusion blanket simulation capabilities in the Multiphysics Object-Oriented Simulation Environment (MOOSE). Firstly, we expanded on the existing capabilities of the previously published work, by coupling 3D tritium transport modeling capabilities using the Tritium Migration Analysis Program, version 8 (TMAP8) to an existing tool including thermal hydraulics, fully three-dimensional (3D) heat transfer, and loosely coupled neutronics analysis. Secondly, we performed a thorough verification of the new capabilities and increased testing code coverage to meet MOOSE’s software quality standards. The MOOSE framework follows a strict software quality assurance plan to be Nuclear Quality Assurance, Level 1 compliant. The new multiphysics fusion blanket simulation capabilities are now held to the same standard. Thirdly, to demonstrate MOOSE’s new fusion blanket modeling capabilities, we performed a fully integrated, multiphysics simulation of a 3D solid ceramic breeder blanket design. This proof-of-concept simulation provides the temperature and tritium distribution across the blanket. In conclusion, the combined efforts towards software quality and the development of multiphysics coupling capabilities provide an effective and reliable framework for modeling solid ceramic fusion blankets using MOOSE.

modeling and simulation↗

An Open Source Extensible Smart Energy Framework

Aggregated distributed energy resources are the subject of much interest in the energy industry and are expected to play an important role in meeting our future energy needs by changing how we use, distribute and generate electricity. This energy future includes an increased amount of energy from renewable resources, load management techniques to improve resiliency and reliability, and distributed energy storage and generation capabilities that can be managed to meet the needs of the grid as well as individual customers. These energy assets are commonly referred to as Distributed Energy Resources (DER). DERs rely on a means to communicate information between an energy provider and multitudes of devices. Today DER control systems are typically vendor-specific, using custom hardware and software solutions. As a result, customers are locked into communication transport protocols, applications, tools, and data formats. Today’s systems are often difficult to extend to meet new application requirements, resulting in stranded assets when business requirements or energy management models evolve. By partnering with industry advisors and researchers, an implementation DER research platform was developed called the Smart Energy Framework (SEF). The hypothesis of this research was that an open source Internet of Things (IoT) framework could play a role in creating a commodity-based eco-system for DER assets that would reduce costs and provide interoperable products. SEF is based on the AllJoynTM IoT open source framework. The demonstration system incorporated DER assets, specifically batteries and smart water heaters. To verify the behavior of the distributed system, models of water heaters and batteries were also developed. An IoT interface for communicating between the assets and a control server was defined. This interface supports a series of “events” and telemetry reporting, similar to those defined by current smart grid communication standards. The results of this effort demonstrated the feasibility and application potential of using IoT frameworks for the creation of commodity-based DER systems. All of the identified commodity-based system requirements were met by the AllJoyn framework. By having commodity solutions, small vendors can enter the market and the cost of implementation for all parties is reduced. Utilities and aggregators can choose from multiple interoperable products reducing the risk of stranded assets. Based on this research it is recommended that interfaces based on existing smart grid communication protocol standards be created for these emerging IoT frameworks. These interfaces should be standardized as part of the IoT framework allowing for interoperability testing and certification. Similarly, IoT frameworks are introducing application level security. This type of security is needed for protecting application and platforms and will be important moving forward. Recommendations are that along with DER-based data model interfaces, platform and application security requirements also be prescribed when IoT devices support DER applications.

25 ENERGY STORAGE↗

Innovations in Building Energy Modeling: Research and Development Opportunities for Emerging Technologies

Building energy modeling (BEM) is a multipurpose tool for building energy efficiency (EE). The U.S. Department of Energy Building Technologies Office (BTO) seeks to expand the use and effectiveness of BEM in the design and operation of commercial and residential buildings with the goal of achieving lasting reductions in total and peak energy use. This report identifies gaps and outlines recommended initiatives to achieve this goal, based on a combination of technical analysis and stakeholder input. In addition to BTO, this report can benefit BEM professionals (architects, mechanical engineers, energy consultants, building auditors, equipment manufacturers, and BEM software vendors) and BEM clients (building owners and operators, EE program administrators, EE service providers, policymakers, and policy and code jurisdictions such as states and cities). This report was developed in two phases. In the first, BTO worked with a team from Navigant Consulting (now Guidehouse) to characterize objectives, opportunities, and current activities; identify gaps and barriers; and define initiatives. To collect input, Navigant conducted telephone interviews and workshops with industry experts. The initial phase produced a draft report, which was released for public review in 2016 and yielded over 400 comments. Based on these comments, BTO compiled a second draft report that addressed many of those comments while acknowledging changes that had occurred both at BTO and in the industry. Unlike the first draft report, the second focused much more heavily on BTO’s own role, portfolio, and activities. BTO is a direct player in the BEM field - it funds the development of several significant software packages that are embedded in commercial products - and transparency about its goals and future plans is requisite. BTO recognizes that a great number of other public and private organizations contribute to the BEM enterprise. With the second draft report, BTO did not attempt to produce a blueprint for the industry as a whole, but rather a working document BTO can use to iteratively solicit stakeholder input and synthesize it into a program. BTO released the second draft report for public review in 2019. The second round of review generated 83 pages of feedback and comments - almost exactly the length of the draft report itself - a significant portion of which was collected and synthesized by IBPSA-USA Advocacy Committee. This final report incorporates this feedback. This report does not address the use of BEM in support of building-based grid services, a recent BTO initiative called Grid-interactive Efficient Buildings (GEB). In 2019, BTO published a report that specifically addresses the role of BEM - and other “integration” technologies - in GEB.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

IsoForma: An R Package for Quantifying and Visualizing Positional Isomers in Top-Down LC-MS/MS Data

Proteoforms, the different forms of a protein with sequence variations including post-translational modifications (PTMs), execute vital functions in biological systems such as cell signaling and epigenetic regulation. Precisely defining the stoichiometry of PTMs has been challenging because, in the widely used bottom-up proteomics methods, the detection occurs at the peptide level and thus the link between peptides and their specific modification site is lost, resulting in proteoform ambiguity. Advances in top-down mass spectrometry (MS) technology have permitted the direct characterization of intact proteoforms and their exact number of modification sites, allowing for the relative quantification of positional isomers (PI). Proteins with positional isomers refers to proteoforms with identical total mass and set of modifications but varying PTM site combinations. The relative abundance of PI can be estimated by matching proteoform-specific fragment ions to top-down tandem MS (MS2) data to localize and quantify modifications. However, current approaches heavily rely on manual annotation. Here, we present IsoForma, an open-source R package for relative quantification of PI within a single tool. We benchmarked IsoForma’s performance against two existing workflows and highlight the similarity of the results and improvements in speed. Overall, IsoForma provides a streamlined process, reduces the time of conducting isoform-based analyses, and offers an essential framework for developing customized proteoform analysis workflows. Finally, the software is open source and available at https://github.com/EMSL-Computing/isoforma-lib.

59 BASIC BIOLOGICAL SCIENCES↗

Adaptive smart simulator for characterization and MPPT construction of PV array

Partial shading conditions are among the most important problems in large photovoltaic array. Many works of literature are interested in modeling, control and optimization of photovoltaic conversion of solar energy under partial shading conditions, The aim of this study is to build a software simulator similar to hard simulator and to produce a shading pattern of the proposed photovoltaic array in order to use the delivered information to obtain an optimal configuration of the PV array and construct MPPT algorithm. Graphical user interfaces (Matlab GUI) are built using a developed script, this tool is easy to use, simple, and has a rapid of responsiveness, the simulator supports large array simulations that can be interfaced with MPPT and power electronic converters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SU-E-T-784: Using MLC Log Files for Daily IMRT Delivery Verification

Purpose: To verify daily intensity modulated radiation therapy (IMRT) treatments using multi-leaf collimator (MLC) log files. Methods: The MLC log files from a NovalisTX Varian linear accelerator were used in this study. The MLC files were recorded daily for all patients undergoing IMRT or volumetric modulated arc therapy (VMAT). The first record of each patient was used as reference and all records for subsequent days were compared against the reference. An in house MATLAB software code was used for the comparisons. Each MLC log file was converted to a fluence map (FM) and a gamma index (γ) analysis was used for the evaluation of each daily delivery for every patient. The tolerance for the gamma index was set to 2% dose difference and 2mm distance to agreement while points with signal of 10% or lower of the maximum value were excluded from the comparisons. Results: The γ between each of the reference FMs and the consecutive daily fraction FMs had an average value of 99.1% (ranged from 98.2 to 100.0%). The FM images were reconstructed at various resolutions in order to study the effect of the resolution on the γ and at the same time reduce the time for processing the images. We found that the comparison of images with the highest resolution (768×1024) yielded on average a lower γ (99.1%) than the ones with low resolution (192×256) (γ 99.5%). Conclusion: We developed an in-house software that allows us to monitor the quality of daily IMRT and VMAT treatment deliveries using information from the MLC log files of the linear accelerator. The information can be analyzed and evaluated as early as after the completion of each daily treatment. Such tool can be valuable to assess the effect of MLC positioning on plan quality, especially in the context of adaptive radiotherapy.

60 APPLIED LIFE SCIENCES↗

Defect diffusion graph neural networks (d2gnn)

SAND2025-01004O Defect Diffusion Graph Neural Networks (d2gnn) is a software tool that assists in the discovery of new materials for high-temperature, clean-energy applications. It uses advanced graph neural networks to model the relationship between material structures and their defect properties. The application helps predict how materials will behave under different conditions and accelerates the development of innovative materials. 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.

Witman, Matthew [Sandia National Lab. (SNL-CA), Li↗

Fast and versatile sequence-independent protein docking for nanomaterials design using RPXDock

Computationally designed multi-subunit assemblies have shown considerable promise for a variety of applications, including a new generation of potent vaccines. One of the major routes to such materials is rigid body sequence-independent docking of cyclic oligomers into architectures with point group or lattice symmetries. Current methods for docking and designing such assemblies are tailored to specific classes of symmetry and are difficult to modify for novel applications. Here we describe RPXDock, a fast, flexible, and modular software package for sequence-independent rigid-body protein docking across a wide range of symmetric architectures that is easily customizable for further development. RPXDock uses an efficient hierarchical search and a residue-pair transform ( RPX ) scoring method to rapidly search through multidimensional docking space. We describe the structure of the software, provide practical guidelines for its use, and describe the available functionalities including a variety of score functions and filtering tools that can be used to guide and refine docking results towards desired configurations.

59 BASIC BIOLOGICAL SCIENCES↗

Assessment of Industrial Load for Demand Response across U.S. Regions of the Western Interconnect

Demand response (DR) has the ability to both increase power grid reliability and potentially reduce operating system costs. Understanding the role of demand response in grid modeling has been difficult due to complex nature of the load characteristics compared to the modeled generation and the variation in load types. This is particularly true of industrial loads, where hundreds of different industries exist with varying availability for demand response. We present a framework considering industrial loads for the development of availability profiles that can provide more regional understanding and can be inserted into analysis software for further study. The developed framework utilizes a number of different informational resources, algorithms, and real-world measurements to perform a bottom-up approach in the development of a new database with representation of the potential demand response resource in the industrial sector across the U.S. This tool houses statistical values of energy and demand response (DR) potential by industrial plant and geospatially locates the information for aggregation for different territories without proprietary information. This report will discuss this framework and the analyzed quantities of demand response for Western Interconnect (WI) in support of evaluation of the cost production modeling with power grid modeling efforts of demand response.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Proxy App Prospectus for ECP Application Development Projects

The Exascale Computing Project (ECP) includes 25 application development (AD) projects1 and five co-design centers funded by the Office of Science, NNSA, and National Cancer Institute. Their full code bases are large and complex, and can be difficult for co-design partners to assimilate for use in collaboration for Exascale challenges. To alleviate this challenge, proxy applications (“apps”) are being developed: these are small, self-contained, simplified codes that are intended to model the performance-critical computations within applications. Proxy apps also capture programming methods and styles that drive requirements for compilers and other elements of the tool chain. Within ECP, application teams, co-design centers, software technology (ST) projects and vendors all plan to use proxies as a major mechanism to drive collaborations and co-design solutions for exascale challenges.

97 MATHEMATICS AND COMPUTING↗

Turbo FRMAC Implemetation of IAEA Radiological Assessment Methodologies for Nuclear and Radiological Emergencies.

This report documents the findings of an assessment of the Turbo FRMAC software's ability to implement International Atomic Energy Agency (IAEA) guidance for calculating Operational Intervention Levels (OIL) 1 & 2 for nuclear and radiological emergencies. The IAEA OIL and U.S. Federal Radiological Monitoring and Assessment Center (FRMAC) Derived Response Level methodology and implementation in respective tools were compared, as demonstrated through benchmarking activities for a nuclear power plant source term and potential radionuclides of concern for radiological dispersal devices. This comparison revealed some shortcomings in Turbo FRMACs ability to perform IAEA OIL calculations and resulted in recommended software modifications to be considered for future development.

61 RADIATION PROTECTION AND DOSIMETRY↗

Software Validation Work With The ZPPR-15 Data

The analysis activities for fast reactors involve using many different pieces of software that are relied upon for their predictive capabilities. For this software to be considered reliable, documented proof that the predictions of the software are accurate is required. In this manuscript, the validation work that covers some of the Argonne software used in fast reactor design activities is discussed and displayed. This validation work includes neutron and gamma flux distributions, reaction rate distributions, and reactivity worth. In an ideal world, a reactor development program would have access to a comprehensive set of experimental facilities to help inform the design aspects of the reactor itself. While thermal-hydraulics experiments, and to a limited degree mechanical experiments, can be carried out today for validation needs, neutronics related experimental facilities are rather impractical because of the lack of experimental facilities. Given the desired time table for construction of new reactors, the reconstitution or creation of new neutronic experimental facilities is untenable and thus those reactor development programs must rely upon any available experimental measurements that are qualitatively similar to the design. While a methodology has been proposed to assess the similarity between the past experimental measurements and the reactor itself, that aspect is beyond the scope of this manuscript. In this manuscript, the focus is entirely placed on the analysis results for a series of experiments carried out at the ZPPR facility in Idaho in the mid-1980s. In this regard, this manuscript only shows the validation of the stated neutronics software for specific loadings of the ZPPR reactor. Because of the fuel form, its proposed enrichment, and the material content of the reactor core, the ZPPR-15 experiments were identified as potential validation data for the reactor. The ZPPR-15 experiments were intended as mockups of a 330 MWe Integral Fast Reactor program which was a follow on program to the Clinch River Breeder Reactor. In the ZPPR-15 series of experiments, measurements of the neutron spectrum, control rod worth, sodium void worth, foil reaction rate distributions, Doppler worth of heated samples, gamma dose, and axial expansion worth were all carried out and published. In many cases, these reactivity coefficients are good candidates to validate the reactivity coefficient calculation scheme used by the analysis software and included in the safety analysis activities of fast reactor development projects today. This manuscript discusses the modeling methodology and accuracy of the calculated experimental results using the LANL software MCNP and the ANL software package ARC (Argonne Reactor Codes). As will be shown, for many of the experimental measurements, the two software packages are found to be good predictive analysis tools for those experiments. In other cases, problems with the analysis methodology or underlying cross section data are exposed which indicates where predictive analysis is not as reliable. Finally, in some of the measurements the conclusion is reached that the experimental measurement cannot be reproduced with the analysis software as it is simply too difficult.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Software Validation Work With The ZPPR-15 Data

The analysis activities for fast reactors involve using many different pieces of software that are relied upon for their predictive capabilities. For this software to be considered reliable, documented proof that the predictions of the software are accurate is required. In this manuscript, the validation work that covers some of the Argonne software used in fast reactor design activities is discussed and displayed. This validation work includes neutron and gamma flux distributions, reaction rate distributions, and reactivity worth. In an ideal world, a reactor development program would have access to a comprehensive set of experimental facilities to help inform the design aspects of the reactor itself. While thermal-hydraulics experiments, and to a limited degree mechanical experiments, can be carried out today for validation needs, neutronics related experimental facilities are rather impractical because of the lack of experimental facilities. Given the desired time table for construction of new reactors, the reconstitution or creation of new neutronic experimental facilities is untenable and thus those reactor development programs must rely upon any available experimental measurements that are qualitatively similar to the design. While a methodology has been proposed to assess the similarity between the past experimental measurements and the reactor itself, that aspect is beyond the scope of this manuscript. In this manuscript, the focus is entirely placed on the analysis results for a series of experiments carried out at the ZPPR facility in Idaho in the mid-1980s. In this regard, this manuscript only shows the validation of the stated neutronics software for specific loadings of the ZPPR reactor. Because of the fuel form, its proposed enrichment, and the material content of the reactor core, the ZPPR-15 experiments were identified as potential validation data for the reactor. The ZPPR-15 experiments were intended as mockups of a 330 MWe Integral Fast Reactor program which was a follow on program to the Clinch River Breeder Reactor. In the ZPPR-15 series of experiments, measurements of the neutron spectrum, control rod worth, sodium void worth, foil reaction rate distributions, Doppler worth of heated samples, gamma dose, and axial expansion worth were all carried out and published. In many cases, these reactivity coefficients are good candidates to validate the reactivity coefficient calculation scheme used by the analysis software and included in the safety analysis activities of fast reactor development projects today. This manuscript discusses the modeling methodology and accuracy of the calculated experimental results using the LANL software MCNP and the ANL software package ARC (Argonne Reactor Codes). As will be shown, for many of the experimental measurements, the two software packages are found to be good predictive analysis tools for those experiments. In other cases, problems with the analysis methodology or underlying cross section data are exposed which indicates where predictive analysis is not as reliable. Finally, in some of the measurements the conclusion is reached that the experimental measurement cannot be reproduced with the analysis software as it is simply too difficult.

Aliberti, Gerardo↗

Utilization of Additive Manufacturing for the Rapid Prototyping of C-Band Radiofrequency Loads

Additive manufacturing is a versatile technique that shows promise in providing quick and dynamic manufacturing for complex engineering problems. Research has been ongoing into the use of additive manufacturing for potential applications in radiofrequency (RF) component technologies. Here, we present a method for developing an effective prototype load produced from 316L stainless steel on a direct metal laser sintering machine. The model was tested using simulation software to verify the validity of the design. The load structure was manufactured by an online digital manufacturing company, showing the viability of using easily accessible tools to manufacture RF structures. The produced load was able to produce an S11 value of −22.8 dB at a C-band frequency of 5.712 GHz while under a vacuum. In a high-power test, the load was able to terminate a peak power of 8.1 MW. The discussion includes future applications of the present method and how it will help to improve the implementation of future accelerator concepts.

36 MATERIALS SCIENCE↗

cclib 2.0: An updated architecture for interoperable computational chemistry

Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situation by providing a consistent interface to the results of various quantum chemistry programs. The shared API across programs enabled by cclib has allowed users to focus on results as opposed to output and to combine data from multiple programs or develop generic downstream tools. Initial development, however, did not anticipate the rapid progress of computational capabilities, novel methods, and new programs; nor did it foresee the growing need for customizability. Here, we recount this history and present cclib 2, focused on extensibility and modularity. We also introduce recent design pivots—the formalization of cclib’s intermediate data representation as a tree-based structure, a new combinator-based parser organization, and parsed chemical properties as extensible objects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Chemical Management System (CMS): A Useful Tool for Inventory Management

Comprehensive inventory management is central to the efficient operation of any facility that uses and stores chemicals. There are numerous software packages available that perform this function satisfactorily. Most commercially available inventory management software is regulatory or procurement focused and usually comes with upfront or monthly fees. Finally, this report describes freely downloadable software developed at Sandia National Laboratories that delivers an effective inventory management system with an additional focus on chemical security.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tower Illuminance Model (TIM): Interactive Real-Time Flyover Simulation Tool to Evaluate Glare and Avian-Flux Hazards

Solar glare reflections and avian solar-flux hazards are an important concern for concentrating solar installations. Reflected sunlight from 'standby' heliostats has been noted by pilots as potentially hazardous, and reports of birds being singed by concentrated sunlight has created concern. This paper presents the Tower Illuminance Model ('TIM'), a software application developed to investigate glare and avian-flux hazards at concentrating solar power towers in a convenient and interactive manner. TIM simulates a field of heliostats in standby mode, wherein sunlight is not reflected toward the central receiver but at some location in the airspace around the receiver. The user can select a range of aiming strategies and field configurations and can navigate the simulated airspace above the heliostat field in real-time using an interactive 3D interface. As the user 'flies' through the airspace, TIM calculates the irradiance, glare hazard, and potential avian flux hazard. TIM is currently undergoing validation and industry testing.

14 SOLAR ENERGY↗

SU-E-J-253: The Radiomics Toolbox in the Computational Environment for Radiological Research (CERR)

Purpose: To present an open source and free platform to facilitate radiomics research — The “Radiomics toolbox” in CERR. Method: There is scarcity of open source tools that support end-to-end modeling of image features to predict patient outcomes. The “Radiomics toolbox” strives to fill the need for such a software platform. The platform supports (1) import of various kinds of image modalities like CT, PET, MR, SPECT, US. (2) Contouring tools to delineate structures of interest. (3) Extraction and storage of image based features like 1st order statistics, gray-scale co-occurrence and zonesize matrix based texture features and shape features and (4) Statistical Analysis. Statistical analysis of the extracted features is supported with basic functionality that includes univariate correlations, Kaplan-Meir curves and advanced functionality that includes feature reduction and multivariate modeling. The graphical user interface and the data management are performed with Matlab for the ease of development and readability of code and features for wide audience. Open-source software developed with other programming languages is integrated to enhance various components of this toolbox. For example: Java-based DCM4CHE for import of DICOM, R for statistical analysis. Results: The Radiomics toolbox will be distributed as an open source, GNU copyrighted software. The toolbox was prototyped for modeling Oropharyngeal PET dataset at MSKCC. The analysis will be presented in a separate paper. Conclusion: The Radiomics Toolbox provides an extensible platform for extracting and modeling image features. To emphasize new uses of CERR for radiomics and image-based research, we have changed the name from the “Computational Environment for Radiotherapy Research” to the “Computational Environment for Radiological Research”.

60 APPLIED LIFE SCIENCES↗