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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9

IRIS-GNN: Leveraging Graph Neural Networks for Scheduling on Truly Heterogeneous Runtime Systems

The diversity of accelerators in computer systems poses significant challenges for software developers, such as managing vendor-specific compiler toolchains, code fragmentation requiring different kernel implementations, and performance portability issues. To address these, the Intelligent Runtime System (IRIS) was developed. IRIS works across various systems, from smartphones to supercomputers, enabling automatic performance scaling based on available accelerators. It introduces abstract tasks for seamless execution transitions between accelerators while ensuring memory consistency and task dependencies. Although IRIS simplifies system details, optimal dynamic scheduling still requires user input to understand workload structures. To address this, we introduce a new scheduling policy for IRIS, termed IRIS-GNN, which is the first IRIS hybrid policy that operates in conjunction with the dynamic policies. This policy employs a Graph-Neural Network (GNN) to conduct Graph Classification of any task graphs submitted to IRIS. This GNN analyzes the structure and attributes of the task graph, categorizing it as either locality, concurrency, or mixed. This classification subsequently guides the selection of the dynamic policy used by IRIS. We provide a comparison of the performance of IRIS-GNN against the complete spectrum of IRIS’s dynamic policies, assess the overhead introduced by the GNN within this scheduling framework, and ultimately explore its practical application in real-world scenarios.

Johnston, Beau↗

Models and Algorithms for Equilibrium Analysis of Mixed-Material Nucleic Acid Systems

Dynamic programming algorithms within the NUPACK software suite enable analysis of equilibrium base-pairing properties for complex and test tube ensembles containing arbitrary numbers of interacting nucleic acid strands. Currently, calculations are limited to single-material systems that are either all-RNA or all-DNA. Here, to enable analysis of mixed-material systems that are critical for modern applications in vitro, in situ, and in vivo, we develop physical models and dynamic programming algorithms that allow the material of the system to be specified at nucleotide resolution. Free energy parameter sets are constructed for both RNA/DNA and RNA/2'OMe-RNA mixed-material systems by combining available empirical mixed-material parameters with single-material parameter sets to enable treatment of the full complex and test tube ensembles. New dynamic programming recursions account for the material of each nucleotide throughout the recursive process. For a complex with N nucleotides, the mixed-material dynamic programming algorithms maintain the O(N 3 ) time complexity of the single-material algorithms, enabling efficient calculation of diverse physical quantities over complex and test tube ensembles (e.g., complex partition function, equilibrium complex concentrations, equilibrium base-pairing probabilities, minimum free energy secondary structure(s), and Boltzmann-sampled secondary structures) at a cost increase of roughly 2.0-3.5×. The results of existing single-material algorithms are exactly reproduced when applying the new mixed-material algorithms to single-material systems. Accuracy is significantly enhanced using mixed-material models and algorithms to predict RNA/DNA and RNA/2'OMe-RNA duplex melting temperatures from the experimental literature as well as RNA/DNA melt profiles from new experiments. In conclusion, mixed-material analyses can be performed online using the NUPACK web app (www.nupack.org) or locally using the NUPACK Python module.

2′OMe-RNA↗

ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling

Soft condensed matter is challenging to study due to the vast time and length scales that are necessary to accurately represent complex systems and capture their underlying physics. Multiscale simulations are necessary to study processes that have disparate time and/or length scales, which abound throughout biology and other complex systems. Herein we present ezAlign, an open-source software for converting coarse-grained molecular dynamics structures to atomistic representation, allowing multiscale modeling of biomolecular systems. The ezAlign v1.1 software package is publicly available for download at github.com/LLNL/ezAlign. Its underlying methodology is based on a simple alignment of an atomistic template molecule, followed by position-restraint energy minimization, which forces the atomistic molecule to adopt a conformation consistent with the coarse-grained molecule. The molecules are then combined, solvated, minimized, and equilibrated with position restraints. Validation of the process was conducted on a pure POPC membrane and compared with other popular methods to construct atomistic membranes. Additional examples, including surfactant self-assembly, membrane proteins, and more complex bacterial and human plasma membrane models, are also presented. By providing these examples, parameter files, code, and an easy-to-follow recipe to add new molecules, this work will aid future multiscale modeling efforts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DEVAP-EDDR-TES (Simulation framework for a desiccant assisted air conditioning system with heat pump regeneration and energy storage) [SWR-24-66]

This software is a simulation framework that models a load flexible air conditioner system. The system consists of an evaporatively cooled liquid desiccant air conditioner (eLD-AC) subsystem, an electrically driven desiccant regenerator (EDDR) subsystem, and a stratified liquid desiccant storage (SLDS) subsystem. The software can be used to 1) predict the steady-state performance of the system given user-specified convergence criteria; 2) predict the dynamic performance of the entire system over a typical drive cycle operation subjected to user-specified building thermal loads and desired electrical load profile; 3) evaluate the synergy of all three subsystems operating altogether and improve the energy storage control strategy.

Huang, Ransisi↗

ML based control systems for nuclear physics experiments

The Experimental Physics Software and Computing Infrastructure (EPSCI) group at Jefferson Lab is leading the use of machine learning (ML) to enhance control systems in nuclear physics experiments. Collaborating closely with domain experts and data scientists, we have developed an ML-based control system that uses a Gaussian process to dynamically adjust the high voltage of the GlueX Central Drift Chamber. This results in stable detector performance by adapting to environmental changes, thereby reducing the offline calibration effort. Furthermore, we are developing ML-driven systems for optimizing the polarization of photon beams and polarized cryotargets. These systems will maintain the optimal microwave frequency in cryogenic targets and make real-time adjustments to diamond radiators for polarized photon sources, tasks traditionally handled by human operators. By automating these functions, we aim to optimize the polarization, reduce downtime, and minimize human error. This talk will highlight the development of reliable ML-based control systems and the policies to ensure they are both effective and trustworthy.

Jeske, Torri↗

Automation for Grid Interconnected Laboratory Emulation

As computational capabilities improve, digital twins are becoming vital for evaluating equipment realistically in laboratories. This paper outlines a digital twin architecture for the power grid, employing electromagnetic transient (EMT) simulation alongside real-time simulation of power hardware and hierarchical control systems. EMT simulation occurs on a high-performance computing server for scalability. Additionally, the paper describes a workflow and real-time data streaming software facilitating connectivity among EMT simulation, hierarchical control systems, and power hardware. This software enables automated equipment connectivity in the laboratory for realistic evaluations, aiding in identifying necessary upgrades for both equipment control systems and the power grid.

Marthi, Phani Ratna Vanamali [ORNL] (ORCID:0000000↗

Field Validation of a Grid-Interactive Efficient Building Software Solution

The U.S. General Services Administration's (GSA's) Green Proving Ground (GPG) program, in partnership with the National Laboratory of the Rockies (NLR), completed a field study of a Grid-Interactive Efficient Buildings (GEB) software solution. The study focused on a single testbed facility to test the GEB functionality of the software solution, along with other features. The testbed facility - a courthouse - is a common building type in GSA's vast building portfolio, offering potentially impactful findings on a scalable level. The study evaluated Prescriptive Data's technology, Nantum OS, a connected building operating system ("GEB Solution") which aggregates multiple sources of previously siloed building data and combines that data with external sources, such as weather information or utility signals, into a single integrated platform. A GEB Solution is a type of Energy Management Information System (EMIS). EMIS is defined as a system of devices, data services, and software applications that communicates with any building system or third-party data source to aggregate and transform data into new capabilities to aid in the optimization of energy use at the building, campus, or agency level. This specific GEB Solution is an EMIS with ASO, automated system optimization, offering supervisory control of certain aspects of the Building Automation System (BAS). Multiple features were evaluated including, but not limited to, Continuous Demand Management to avoid setting new monthly kilowatt (kW) peaks, energy efficiency for reduction of kilowatt hours (kWh) and natural gas consumption, and automated demand response (ADR) for purposes of lowering demand during a utility called Demand Response (DR) event. The testbed facility was the Foley Federal Building and US Courthouse ("Foley Federal Building") located in Las Vegas, NV. This is a 209,496 sq. ft. building constructed in the 1960s with major renovations in 2004. The facility was a good candidate due to the large prevalence of office and courthouse spaces in the GSA portfolio of buildings. It also has many features which allow integration into and control of the building and a strong facilities team to assist with the study. Quantitative and qualitative performance objectives were developed using GSA's GPG GEB project template along with input from the vendor and building facility staff; these are outlined in Table 1. The quantitative performance objectives focused on continuous demand management, energy efficiency, and automated demand response. The qualitative performance objectives focused on the ease of installation and commissioning as well as the operability of the GEB solution. Other performance metrics that are reported on include carbon reduction, cost effectiveness, and occupant acceptance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Reassessment of PHDS Fulcrum40h High Purity Germanium (HPGe) Detector System Performance

This report presents a comprehensive evaluation of the updated PHDS Fulcrum40h High Purity Germanium (HPGe) detector system, benchmarking its performance, usability, and software capabilities against the current National Nuclear Security Administration (NNSA) Nuclear Emergency Support Team (NEST) HPGe Detector System Requirements Document. Systematic measurements were conducted using a single Fulcrum40h detector to assess key parameters including gamma efficiency and resolution, neutron detection efficiency, gamma pulse-pileup response, and gamma-to-neutron crosstalk. The Fulcrum40h system, acquired in August 2022, has undergone recent updates by PHDS to address deficiencies identified following the initial NEST requirements release. The results provide critical insights into the detector’s operational capabilities and compliance with NNSA NEST standards.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Power Electronics Manufacturing Improvements for Heavy-Duty Fuel Cell Vehicles

The Marel Power Solutions project, funded by the U.S. Department of Energy under Award DE-SC0023801, focused on advancing manufacturing techniques for power electronics in heavy-duty fuel cell vehicles. The research aimed to enhance system efficiency, reduce costs, and support broader adoption of hydrogen fuel cell technology. Key areas of investigation included power topology, thermal modeling, system architecture, and accessibility through software tools. Key Accomplishments: 1. Power Topology: - Developed an interleaved boost converter with optimized phase count, leveraging Marel’s proprietary Power Stacks. - Achieved reduced parasitic inductance and resistance, enabling high efficiency in DC-DC converters. 2. Thermal Modeling: - Integrated innovative cooling systems into compact Silicon Carbide (SiC) modules. - Simulations demonstrated the ability to dissipate significant heat (up to 7.5 kW), ensuring device reliability under heavy loads. 3. System Architecture: - Utilized simulation tools to analyze the impact of various fuel cell and vehicle parameters on efficiency. - Highlighted the role of smaller, modular improvements, such as enhanced DC-DC converters, in achieving system-wide gains. 4. Accessibility: - Evaluated and implemented MATLAB/Simulink code generation tools for real-world hardware applications. - Demonstrated the potential for rapid prototyping of custom power systems with reduced development costs. Impact and Benefits: - Efficiency and Cost Reduction: Marel’s cooling technology enhances SiC die performance, reducing the number of dies required and overall system size. - Scalability and Flexibility: The innovations support tailored solutions for diverse applications, from mass transit to mining vehicles. - Sustainability: The research promotes the integration of electrification technologies, helping meet rising energy demands sustainably. Conclusion: The project’s outcomes advance the state of power electronics for hydrogen fuel cell vehicles, enabling more efficient, compact, and cost-effective solutions. These developments lay a foundation for future innovation, contributing to the broader adoption of clean energy technologies in transportation and other industries.

08 HYDROGEN↗

Lessons learned from the development and implementation of a workforce training curriculum for advanced controls for high performance HVAC systems

Over the past decade, academic research on advanced controls has slowly transitioned into new software platforms, giving rise to various companies developing and deploying these innovative products, including solutions for light commercial HVAC systems. However, the current workforce remains widely unprepared to install, maintain and operate these systems, particularly complex software-based control platforms, as most workforce training programs still focus on traditional building automation for large commercial buildings. This paper presents the development and piloting of curriculum for three key types of professionals: ● Technicians (trade-level): installing and maintaining modern high-performance HVAC systems and controls ● Programmers (undergrad-level): developing and implementing advanced controls ● Engineers and energy professionals (undergrad/grad-level): managing and evaluating system performance We share details of the material developed including training videos, open-source software, instruction manuals. We also present the results of a pilot implementation of the training materials with real students.

Casillas, Armando↗

Reference Hardware and Software Architecture for a Solenoid Pulser for Scientific Instrumentation at the National Ignition Facility

High current, high voltage solenoid pulser power systems for the generation of magnetic fields in a solenoid is not a radical or new concept. Despite being a cornerstone of scientific and weapons research for over 100 years, a commercial off the shelf unit easily configurable for a broad set of applications has yet to appear on the open market. Pulser systems are instead designed for specific target requirements. For gigawatt to terawatt systems, this is unavoidable. For megawatt systems however, many hundreds of thousands of dollars are wasted designing pulser systems from the ground up for clients, when it is possible to simply architect a modular system once that can have its capacitors swapped for many possible target applications. The National Ignition Facility (NIF) at the Lawrence Livermore National Laboratory (LLNL) is one such institution that would benefit from such a system, having bought such pulsers for several imaging systems. Ideally, all such a system would require is only a bachelors-level circuit analysis to find the correct capacitor values, as well as a written procedure to calibrate the software to correctly deliver the voltages required by the application. In this work, systems architecture and software engineering techniques are used to design and analyze such a system. Such a design, it is the hope of this author, will be used in scientific and engineering purposes in the future to build solenoid pulsers at the National Ignition Facility and other institutions to drastically cut development costs of scientific instrumentation.

42 ENGINEERING↗

The Journal of Open Source Software (JOSS): Bringing Open-Source Software Practices to the Scholarly Publishing Community for Authors, Reviewers, Editors, and Publishers

Open-source software (OSS) is a critical component of open science, but contributions to the OSS ecosystem are systematically undervalued in the current academic system. The Journal of Open Source Software (JOSS) contributes to addressing this by providing a venue (that is itself free, diamond open access, and all open-source, built in a layered structure using widely available elements/services of the scholarly publishing ecosystem) for publishing OSS, run in the style of OSS itself. A particularly distinctive element of JOSS is that it uses open peer review in a collaborative, iterative format, unlike most publishers. Additionally, all the components of the process—from the reviews to the papers to the software that is the subject of the papers to the software that the journal runs—are open. We describe JOSS’s history and its peer review process using an editorial bot, and we present statistics gathered from JOSS’s public review history on GitHub showing an increasing number of peer reviewed papers each year. We discuss the new JOSSCast and use it as a data source to understand reasons why interviewed authors decided to publish in JOSS. JOSS’s process differs significantly from traditional journals, which has impeded JOSS’s inclusion in indexing services such as Web of Science. In turn, this discourages researchers within certain academic systems, such as Italy’s, which emphasize the importance of Web of Science and/or Scopus indexing for grant applications and promotions. JOSS is a fully diamond open-access journal with a cost of around US$\$$5 per paper for the 401 papers published in 2023. The scalability of running JOSS with volunteers and financing JOSS with grants and donations is discussed.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗

Advanced System Thermal Fluids Solver Development for SAM

This work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key is the implementation of a high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. Leveraging the existing capabilities of the SAM code, significant code coverages were established in the finite volume method code. This in turn allows for a suite of test problems with different problem sizes and levels of complexity to be used to quantify the performance improvement of the finite volume method code. As evidently shown in this study, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE for the wide range of selected problems. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. In addition, for a complex reactor model, transient simulation was performed using the finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development. In this work, short-term priority development and testing items were identified, and long-term code adoption and integration plans were made for the eventual deployment of the finite volume method in the SAM code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Validating a Dynamic PWR Safety and Security Model?

Nuclear power plants (NPPs) are assessed for safety and security using separate models that cannot capture how an attacker's decisions and a plant's response unfold together in real time, leaving regulators and operators without a complete picture of true plant vulnerability. Traditional probabilistic risk assessment (PRA) methods treat adversarial events as fixed initiators with predetermined outcomes, and are structurally incapable of representing the time-dependent interplay between physical security events, safety system response, and operator mitigative actions. At Idaho National Laboratory (INL), I contributed to the development and validation of Modeling and Analysis for Safety and Security using the Dynamic EMRALD Framework (MASS-DEF). Where static PRA relies on event-tree logic that cannot evolve mid-scenario, MASS-DEF couples a time-dependent dynamic PRA tool EMRALD (Event Modeling Risk Assessment using Linked Diagrams) with attack simulation software, allowing attacker behavior, plant system states, and operator actions to interact across time. My work focused on validating a general Pressurized Water Reactor (PWR) model. I traced model logic against PWR plant to identified errors in logic and confirm accuracy. I then built and tested attack scenarios against a general PWR model to verify that the model produced expected outcomes across all logical pathways. I also contributed a section to a related technical paper applying the same EMRALD platform to radiation dose modeling. Results show that MASS-DEF can quantitatively demonstrate that many plants exceed their regulatory security thresholds. This demonstrated margin provides a technically defensible basis for reducing the number of guards without compromising regulatory compliance. Physical security costs represent roughly 10% of annual operating budgets, making such reductions directly meaningful to INL's mission of sustaining existing commercial NPPs. This internship strengthened my understanding of nuclear systems, probabilistic modeling, and technical writing, and has solidified my pursuit of a career at a national laboratory.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

Ginkgo - A math library designed to accelerate Exascale Computing Project science applications

Large-scale simulations require efficient computation across the entire computing hierarchy. A challenge of the Exascale Computing Project (ECP) was to reconcile highly heterogeneous hardware with the myriad of applications that were required to run on these supercomputers. Mathematical software forms the backbone of almost all scientific applications, providing efficient abstractions and operations that are crucial to harness the performance of computing systems. Ginkgo is one such mathematical software library, nurtured by ECP, providing high-performance, user-friendly, and performance portable interfaces for applications in ECP and beyond. In this paper, we elaborate on Ginkgo’s philosophy of high-performance software that is sustainable, reproducible, and easy to use. We showcase the wide feature set of solvers and preconditioners available in Ginkgo and the central concepts involved in their design. We elaborate on four different ECP software integrations: MFEM, PeleLM + SUNDIALS, XGC, and ExaSGD that use Ginkgo to accelerate their science runs. Performance studies of different problems from these applications highlight the effectiveness of Ginkgo and the benefits incurred by these ECP applications.

Cojean, Terry↗

Autonomous Energy Systems: Building Reliable, Resilient, and Secure Electrified Communities

Technological changes across energy systems are forcing utilities and operators to reconsider their methods for managing power delivery, but few operators have adopted advanced controls and operational software. Their challenge is that every system has peculiar requirements, and the available solutions are relatively new, untested, and difficult to integrate into an operational environment. Through extensive collaboration with utilities and cooperatives, the National Renewable Energy Laboratory has realized the need for autonomous and optimized management of energy resources, leading to the development of Autonomous Energy Systems, a packaged set of controls that is ready to be integrated into existing control rooms.

automation↗

Packaging HEP Heterogeneous Mini-apps for Portable Benchmarking and Facility Evaluation on Modern HPCs

High Energy Physics (HEP) experiments are making increasing use of GPUs and GPU dominated High Performance Computer facilities. Both the software and hardware of these systems are rapidly evolving, creating challenges for experiments to make informed decisions as to where they wish to devote resources. In its first phase, the High Energy Physics Center for Computational Excellence (HEP-CCE) produced portable versions of a number of heterogeneous HEP mini-apps, such as p2r, FastCaloSim, Patatrack and the WireCell Toolkit, that exercise a broad range of GPU characteristics, enabling cross platform and facility benchmarking and evaluation. However, these miniapps still require a significant amount of manual intervention to deploy on a new facility. We present our work in developing turn-key deployments of these mini-apps, where by means of containerization and automated configuration and build techniques such as Spack, we are able to quickly test new hardware, software, environments and entire facilities with minimal user intervention, and then track performance metrics over time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗