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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Developing And Scaling an OpenFOAM Model to Study Turbulent Flow in a HFIR Coolant Channel

Improving the understanding of how computational fluid dynamics (CFD) direct numerical simulations (DNS) of flows in the High Flux Isotope Reactor (HFIR) perform when run in parallel using the high performance computing (HPC) platform Summit at the Oak Ridge Leadership Computing Facility (OLCF) is of particular importance to boost the computational tools used to support HFIR conversion to low enriched fuel (LEU). Evaluation of scaling performance was driven by the increasing importance of graphics processing unit (GPU) usage in HPC, which is becoming the standard for modern supercomputers such as Summit. The desired results are to obtain a strong positive correlation between the computational resources dedicated to a problem and the relative speed-up of the simulation in comparison to a benchmark. This capability will allow substantially improvement in HFIR flow analytical capabilities, specifically when predicting turbulence properties at high Reynolds numbers. The study leverages previous simulation results performed with code PHASTA (finite element) on HPC platforms Cori (NERSC) and Theta (ALCF) [1] with computing options provided in the computing platform OpenFOAM (finite volume) at OLCF. Transitioning from PHASTA to OpenFOAM will (1) eliminate dependence on third-party software for mesh generation and manipulation, (2) reduce resource needs by employing modern architectures, and (3) build expertise for future modeling of HFIR-specific problems like heat transfer in involute geometry, entrance effects, flow structure in channel corners, and so on—all important issues when defining the available thermal margins in the transition to LEU. CPUs and GPUs differ significantly in their architecture and utilization, as discussed in the literature [2]. The most important differences are in the approach to computations and their memory. A single GPU contains a large quantity of cores, enabling it to perform with a much higher throughput than a CPU, but execution requires a different approach. GPU codes execute instructions using the Single-Instruction Multiple-Thread (SIMT) approach in which a single instruction is used for groups of threads called warps. A warp typically consists of 32 threads which must execute the same set of instructions, although on separate threads. Alternately, a CPU has far fewer cores that are much more flexible in their operation, excelling at quickly performing more complex serial computations. This is why GPUs have greater throughput when properly utilized. The second important difference is seen when comparing their memory spaces. Limited memory allocations and CPU–GPU communications cause a significant bottleneck in GPU-accelerated programs. Further study was required to properly take advantage of GPU resources. A comprehensive analysis of code performance and the model-specific features of turbulence constitutes the core of this work. In this study, a DNS simulation of HFIR channel turbulence was performed with the finite volume CFD code OpenFOAM v2112 and CUDA v11.0 on Red Hat Enterprise Linux v8.2. The OpenFOAM installation had AMGx integrated to enable GPU acceleration and utilizes the PETSc4FOAM library. The computational resources and the problem size were scaled on CPU and CPU + GPU architectures to gain a better understanding of the performance of a DNS problem on modern computing hardware. The study aimed to analyze the scaling of the code exclusively on CPUs and then to examine the scaling of the codes with GPU acceleration enabled. Scaling studies included CPU and GPU acceleration on a mesh of varying resolution to analyze the impact of problem size relative to computational resources. In the course of preparing the GPU configuration on Summit, mainly using the AMGX solvers, difficulties were encountered stemming from constant changes resulting from extensive ongoing development activities and the changing environment. This resulted in the inability to complete the GPU portion of the work. The code was compiled and tested, but production runs to assess acceleration were not performed because the used discretional compute time allocation expired as year-end approached. The Summit HPC platform is scheduled for decommissioning in 2024, making it unattractive for future use with Nvidia-based GPUs. Therefore, the work will be moved onto NERSC machines in FY24. An application was prepared and submitted, and sufficient node-hours were awarded to continue the research in the next calendar year. This report summarizes work performed thus far, which mostly focused on CPU OpenFOAM computing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Automated and Accelerated Continuum Model Development for Electrochemical Systems (Abbreviated Report)

Despite the availability of computational resources and advancements in numerical computing capabilities, the multiscale models core to understanding, predicting the behaviors of, and designing energy and environmental systems involving porous media are still 1.) developed through by-hand derivations and 2.) limited by many methodological assumptions employed during model derivation. As a result, the advancement of effective media models for engineering DOE mission-critical systems (e.g., batteries, flow batteries, electrolyzers, geothermal systems, subsurface chemical storage systems, etc.) is slow (i.e., it takes years for models to traverse from stages of “development” to “practical utilization”), hindering our ability to effectively optimize such systems and stay at the cutting-edge of the energy frontier. In this work, we aimed to address these limitations by 1.) automating and accelerating multiscale model derivation via symbolic computing and 2.) develop a novel multiscale modeling methodology for flow and transport through porous media that avoids the typical assumptions hindering previous models. As a result of our efforts, we 1.) developed a hybrid symbolic-numeric code called Fouriera for fully-automating the implementation of multiphysical and phase-field models via the Fourier spectral method for materials science research, and 2.) advanced a multiscale modeling methodology called The Method of Finite Averages that rigorously predicts the behaviors of flow and transport through heterogeneous porous media under the influence of non-local effects and strong advection. Ultimately, these deliverables provide strong foundations from which further efforts can advance multiscale modeling tools and capabilities that do not intrinsically rely on 1.) the speed and mathematical capabilities of humans, nor 2.) the methodological assumptions limiting current models.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quarkyonic matter equation of state in beta-equilibrium

Quark matter may appear due to a hadronic-quark transition in the core of a hybrid star. Quarkyonic matter is an approach in which both quarks and nucleons appear as quasiparticles in a crossover transition, and provides an explicit realization of early ideas concerning quark matter (e.g., the MIT bag model). This description has recently been employed by McLerran and Reddy to model chargeless (pure neutron) matter with an approach that has the virtue that the speed of sound rises quickly at a neutron-quark transition so as to satisfy observational constraints on the neutron star maximum mass (≳ 2 $M_⊙$) and the radius of a 1.4 $M_⊙$ star ($R_{1.4}$ ≲ 13.5 km). Traditional models involving first-order transitions result in softer pressure-energy density relations that have difficulty satisfying these constraints except with very narrow choices of parameters. Here, we propose a variation of quarkyonic matter involving protons and leptons whose energy can be explicitly minimized to achieve both chemical and beta equilibrium, which cannot be done in the chargeless formulation. Quarkyonic stellar models are able to satisfy observed mass and radius constraints with a wide range of model parameters, avoiding the obligatory fine-tuning of conventional hybrid star models, including requiring the transition density to be very close to the nuclear saturation density. Our formulation fits experimental and theoretical properties of the nuclear symmetry energy and pure neutron matter, and contains as few as three free parameters. This makes it an ideal tool for the study of high-density matter that is an efficient alternative to piecewise polytrope or spectral decomposition methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Refining Processing Engines from SAPHIRE: Initialization of Fault Tree/Event Tree Solver

SAPHIRE has been extensively employed for over 35 years to model risk-important systems and quantify risk models. As a well-established and thoroughly documented Probabilistic Risk Assessment (PRA) tool, SAPHIRE has continuously tracked computational trends and received regular updates. Despite its ongoing evolution, there remains a need for further enhancements, particularly in dealing with the quantification of exceptionally large models. These improvements could take the form of algorithmic advancements, harnessing the power of parallel computing, and exploring the potential benefits of cloud computing solutions. Considering these aspirations, the notion of a remote solve option was introduced and subsequently evolved into a dedicated project within the SAPHIRE development team. A significant outcome of this initiative is SAPHSOLVE, an engine extracted from the SageRisk API designed specifically for remote solving capabilities. The ongoing project is nearing its culmination, marked by a series of discoveries that have brought undocumented aspects to light. Among these revelations is the intricacy of the input and output format for the SAPHSOLVE engine. This document serves the crucial purpose of meticulously delineating the precise formats for both input and output, as they form an indispensable foundation. The importance of documenting these formats cannot be overstated, as it is a pivotal step in facilitating rigorous testing and comparison. Whether it involves scrutinizing SAPHSOLVE results against those of the internal integrated solver or other external solvers, the ability to construct models or transform existing ones into a compatible SAPHSOLVE format is imperative. Chapter 1 offers a succinct introduction to both SAPHIRE and SAPHSOLVE, followed by Chapter 2 which outlines the roadmap for enhancing SAPHSOLVE. The core of this report is Chapter 3, which intricately elucidates the intricacies of the input and output file formats. To provide a tangible illustration of these formats, a rudimentary example has been compiled and is available in Appendix. SAPHSOLVE represents a novel external solving mechanism developed by the SAPHIRE team, although it has not yet reached the full spectrum of capabilities possessed by SAPHIRE's internal solver. However, the SAPHIRE team has set a comprehensive course for incorporating the functionalities of SAPHSOLVE. A comprehensive outlook on the future of SAPHSOLVE is expounded upon in Chapter 4.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Advanced Transmission Technologies – GETs and HPCs Session 2: Advanced Power Flow Control and Transmission Topology Optimization

The INL TADA GETs Cohort Session 2, held on November 7, 2025, conducted in collaboration with ScottMadden, focused on two core Advanced Transmission Technologies (ATTs): Advanced Power Flow Control (APFC) and Transmission Topology Optimization (TTO). These technologies are pivotal in enhancing grid flexibility, reliability, and cybersecurity resilience. APFC, particularly through modular FACTS devices like Modular Static Synchronous Series Compensators (M-SSSCs), enables dynamic voltage injection to reroute power flows. The session highlighted the deployment benefits of APFC, such as rapid installation, minimal civil works, and re-deployability. Regulatory drivers like FERC Order 2023 mandate the inclusion of Grid-Enhancing Technologies (GETs) in interconnection studies. Case studies from Central Hudson, CAISO, and National Grid (UK) demonstrated APFC’s effectiveness in congestion relief and cost savings. The session also addressed cybersecurity concerns, including firmware vulnerabilities, SCADA integration risks, and supply chain dependencies. Participants engaged in interactive exercises to rank cybersecurity and supply chain risks, emphasizing the need for robust digital assurance strategies. TTO involves software-based reconfiguration of transmission networks to optimize power flow without new infrastructure. The session showcased its operational value, with examples from SPP, PJM, and MISO showing significant congestion cost reductions. Cybersecurity vulnerabilities were discussed, particularly in API security and software supply chains, referencing incidents like SolarWinds and attacks on Danish utilities. Digital assurance exercises explored worst-case scenarios, attack paths, and mitigation responsibilities between vendors and utilities. Reliability challenges such as algorithm stability, vendor dependency, and operator trust were also examined. Cross-cutting themes emphasized the importance of digital assurance tools, including Software Bills of Materials (SBOMs) and hardware-in-loop testing. Human performance, training, and operational confidence were identified as critical enablers of technology adoption. The session concluded with a preview of Session 3, which will focus on High Performance Conductors (HPCs) and risk-based cybersecurity tools. Session 2 of 3.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Environmental Protection Coating System for Refractory Metal Alloys (EPCS for RMAs)

As part of ARPA-E’s Ultra High Temperature Impervious Materials Advancing Turbine Efficiency (UITIMATE) program, this project aims to develop an environmental protection coating system (EPCS) for refractory metal alloys (RMAs) – which will provide radical improvement in long term protection for ultra-high temperature refractory metal components in harsh gas-turbine environments. The drive for higher fuel efficiency and higher core power of gas turbines used in electric power generation and in aircraft propulsion requires higher peak operation temperatures. The temperature capability of state-of-the-art materials cannot meet the new requirements. Refractory metal alloys have desirable capabilities for achieving the required peak temperatures, but most of them are subject to oxidation in the gas turbine environment. Thus, there is a strong need to develop novel environmental protective coatings that enable the refractory metals to operate in an ultra-high temperature engine environment. This project is composed of four major technical innovations that can provide a potentially transformational solution in providing environmental protection for refractory metal alloys over a wide range of temperature. 1) Multi-layer self-healing environmental barrier coating (EBC) that provides protection against combustion gas environment. 2) Oxidation resistant diffusion barrier (DB) on the alloy surface to enhance coating stability. 3) Synergistic integration of the multi-layer self-healing EBC with the diffusion barrier to extend coating life. 4) Guidance of physics-based modeling to accelerate coating development and optimization. Our team has successfully developed a multi-layer self-healing environmental protection coating system (EPCS) that can provide oxidation protection for commercially available molybdenum based refractory metal alloys over a wide temperature range of up to 1600 °C for fuel-efficient gas turbine applications. The team also developed a multi-layer high temperature coating design tool to accelerate coating development and optimization based on physics-based modeling. The team also engaged RTX business unite, notable Pratt and Whitney, for future commercialization of this technology. The successful completion of this Phase I effort led to the selection of performing Phase II of the program. In Phase II, the team plans to apply the EPCS in the protection of a newly discovered molybdenum-based metal alloy which has the potential of superior high temperature properties to the commercial products. Th coating will be evaluated under test conditions and environment that mimic gas turbine operation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multi-Scale Characterization of Porosity and Cracks in Silicon Carbide Cladding after Transient Reactor Test Facility Irradiation

Silicon carbide (SiC) ceramic matrix composite (CMC) cladding is currently being pursued as one of the leading candidates for accident-tolerant fuel (ATF) cladding for light water reactor applications. The morphology of fabrication defects, including the size and shape of voids, is one of the key challenges that impacts cladding performance and guarantees reactor safety. Therefore, quantification of defects’ size, location, distribution, and leak paths is critical to determining SiC CMC in-core performance. This research aims to provide quantitative insight into the defect’s distribution under multi-scale characterization at different length scales before and after different Transient Reactor Test Facility (TREAT) irradiation tests. A non-destructive multi-scale evaluation of irradiated SiC will help to assess critical microstructural defects from production and/or experimental testing to better understand and predict overall cladding performance. X-ray computed tomography (XCT), a non-destructive, data-rich characterization technique, is combined with lower length scale electronic microscopic characterization, which provides microscale morphology and structural characterization. This paper discusses a fully automatic workflow to detect and analyze SiC-SiC defects using image processing techniques on 3D X-ray images. Following the XCT data analysis, advanced characterizations from focused ion beam (FIB) and transmission electron microscopy (TEM) were conducted to verify the findings from the XCT data, especially quantitative results from local nano-scale TEM 3D tomography data, which were utilized to complement the 3D XCT results. In this work, three SiC samples (two irradiated and one unirradiated) provided by General Atomics are investigated. The irradiated samples were irradiated in a way that was expected to induce cracking, and indeed, the automated workflow developed in this work was able to successfully identify and characterize the defects formation in the irradiated samples while detecting no observed cracking in the unirradiated sample. These results demonstrate the value of automated XCT tools to better understand the damage and damage propagation in SiC-SiC structures for nuclear applications.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Multiscale Simulation of Precipitation Over East Asia by Variable Resolution CAM-MPAS

This study evaluates the precipitation over East Asia simulated by the variable resolution CAM-MPAS featuring the Model for Prediction Across Scales (MPAS) atmospheric dynamical core coupled with the physics parameterizations of the Community Atmosphere Model (CAM) version 5.4. Two CAM-MPAS experiments, one with a global quasi-uniform resolution mesh of 120 km (MPAS-UR) and the other with a variable resolution mesh of 30 to 120 km refined over East Asia (MPAS-VR), are conducted from 1989 to 2005 following the Atmospheric Model Intercomparison Project protocol. Two regional climate model simulations at ~25 km resolution from the Coordinated Regional Downscaling Experiment East Asia second plan are also analyzed for comparison. Results show that CAM-MPAS performs better than the selected regional models in simulating the precipitation climatology over East Asia. Compared with MPAS-UR, MPAS-VR with refinement over East Asia better simulates the precipitation over and around the Tibetan Plateau (TP), the frequency distribution of light, moderate, and heavy precipitation in various regions of China, and the interannual precipitation pattern associated with the East Asian summer monsoon. The improvements in MPAS-VR relative to MPAS-UR largely come from the decreased grid spacing rather than the use of finer-scale terrain information. Particularly, decreased grid spacing is more essential for simulating the precipitation magnitude over TP and the location of peak precipitation south of TP, likely due to the better resolved physical and dynamical processes associated with orographic precipitation. The 30-120 km CAM-MPAS model is shown to be a promising tool for precipitation simulation over East Asia.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Southwest Regional Partnership on Carbon Sequestration: Phase III (Final Scientific/Technical Report)

The Southwest Regional Partnership on Carbon Sequestration (SWP) is one of 7 regional partnerships formed in 2003 under the U.S. Department of Energy’s (DOE) Regional Carbon Sequestration Partnerships (RCSPs) initiative. The overall purpose of the initiative was to help determine and implement the technology, infrastructure, and regulations most appropriate to promote carbon storage in different regions of the country. Covering Arizona, Colorado, New Mexico, Oklahoma, Utah, and parts of Texas, Wyoming, and Kansas, the SWP evaluated regional carbon storage and utilization potential and focused on technologies and sites that could complement the region’s strong position in energy production. The project progressed through three phases: • Phase I (2003–2005): Characterized regional geologic formations and CO 2 sources, assessed sequestration potential, and identified pilot test sites. • Phase II (2005–2013): Conducted small-scale field tests to validate sequestration methods, including geologic and terrestrial projects. • Phase III (2008–2022): Demonstrated large-scale CO 2 injection at a commercial oil field to test monitoring, verification, and long-term storage strategies. This report covers Phase III. The final project site, the Farnsworth Unit (FWU) in Texas, provided real-world testing of reservoir characterization, monitoring, and risk evaluation tools and processes that could be used in any commercial scale carbon capture, utilization, and storage (CCUS) project. Extensive data collection and analysis helped refine best practices for reservoir characterization, injection monitoring, and storage verification. The SWP contributed to national databases, DOE best practice manuals, and regional geological assessments to support future sequestration efforts. Key lessons learned include the importance of robust data management, strategic site selection, regulatory navigation, and effective industry collaboration. The project’s findings will inform ongoing and future carbon storage initiatives. Task 1 (Regional Characterization) • The SWP continued to participate in national outreach efforts and NATCARB. • The SWP evaluated multiple potential sites before selecting the FWU as the primary field test location. Task 2 (Public Outreach and Education) • The SWP contributed to national databases, DOE best practice manuals, and regional geological assessments to support future sequestration efforts. Task 3 (Permitting and Regulatory Compliance) • The SWP ensured compliance with federal and state regulations, including National Environmental Policy Act (NEPA) requirements. • The SWP obtained all necessary permits for drilling, injection, and monitoring activities. Task 4 (Site Characterization and Planning) • The SWP developed work plans for four key activities: characterization, simulation, monitoring and verification, and risk evaluation. • The SWP collected and synthesized legacy data from multiple sources to build initial static geological models and dynamic reservoir models demonstrating project feasibility. • The SWP conducted an initial risk evaluation and developed mitigation plans. Task 5 (Field Operations and Data Collection) • The SWP drilled, logged, and cored three characterization wells to gather critical subsurface data. • The SWP conducted multiple geophysical surveys, including 3D seismic, crosswell seismic, and vertical seismic profiling, to improve reservoir characterization. Task 6 (Monitoring and Verification) • The SWP performed extensive geological characterization using data from characterization wells and seismic surveys. • The SWP established a surface monitoring network to track CO 2 flux in soil gas, groundwater chemistry, and near-surface atmospheric CO 2 levels. • The SWP built and refined reservoir models to study the effects of relative permeability on simulation behavior and improve calibration with experimental data. Task 7 (Risk Assessment and Model Refinement) • The SWP conducted multiple studies to evaluate reservoir integrity, predict CO 2 plume behavior and improve predictive modeling capabilities. • The SWP refined geological models and used them to enhance the accuracy of simulation models. • The SWP continued quantitative risk assessment of top-ranked risks and strengthened the link between qualitative and quantitative risk methodologies.

02 PETROLEUM↗
DOE OSTI2024

Proteomics Analysis of Human Contaminant Proteins

Complete characterization of unknowns via proteomics remains challenging. There exist regions of mass spectrometry-based proteomics data where empirical measurements are not attributed to peptides, and/or sequenced peptides from mass spectra are not attributed to any source. These uncharacterized regions are known as the “dark” proteome. Many proteomics tools rely on some a priori knowledge of sample composition; few tools allow for investigation of unknowns without relying on composition assumptions. Further, the potential low abundance of minor traces in these uncharacterized regions can make elucidation of the “dark” proteome challenging. Herein, we describe the development and evaluation of approaches to study the “dark” proteome and move towards an untargeted approach for more complete characterization, namely by studying minor human protein traces in non-human samples and combining that approach with non-human source organism identification without relying on assumptions. Human protein markers, in the form of genetically variant peptides, have been extensively examined in a variety of human matrices, including blood, plasma, and hair, but have yet to be investigated in non-human samples, such as cell cultures, as human contaminant traces. Genetically variant peptides are those that are found in proteins carrying single nucleotide polymorphisms. In this work, we aimed to (1) investigate the feasibility of detecting human contaminant genetically variant peptides (GVPs) in a diverse set of non-human organisms using public proteomics data and a computational pipeline, as well as to (2) develop a combined capability for untargeted source organism characterization and GVP detection. To our knowledge, this is the first report of applying these approaches towards a more complete proteomic characterization of unknowns. We successfully demonstrate the feasibility of broad human contaminant GVP detection in proteomics data, develop a better understanding of GVP detectability, characterize the sample-to-sample variability in GVP detection, and identify a core set of GVPs that can potentially be used as markers indicative of the human contaminant traces portion of the “dark” proteome. Further, we developed and evaluated a combined pipeline, MARLOWE-GVP, that enables both untargeted source organism characterization and GVP detection. We show high accuracy of correct source organism characterization and high degree of similarity of human contaminant GVP detection compared to the conventional approach. Success on both these efforts have allowed us to advance our understanding and characterization of the “dark” proteome.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Foundations of Molecular 'Isotomics'

The naturally occurring rare isotopes are versions of common elements, such as hydrogen, carbon and oxygen, that contain a larger than usual number of neutrons in their atomic nuclei and therefore are higher in mass than the common atoms of that element. Isotopes exist for most elements and are found in most natural and synthetic materials, but are uneven in their distribution because chemical and physical processes are isotope-selective (e.g., a chemical reaction may proceed more rapidly for one isotope than for another). For this reason, abundances of isotopes in a material of interest can provide a record, or ‘signature’ of various features of that material’s origin and history. These signatures have been used in the geo, life, chemical and physical sciences in a wide variety of ways over close to 8 decades. However, many such applications struggle to reach unique interpretations of isotopic data because multiple factors combine to control a given sample’s overall isotopic content. That is, the factors controlling isotopic content are too numerous and complex to fully constrain from a simple measurement of a material’s isotope abundances. However, the distribution of isotopes within materials, at molecular scales potentially provides a vastly larger number and diversity of constraints on the chemical and physical processes that comprise a material’s history. The rare isotopes may be concentrated into one atomic position in a molecule relative to another, some proportion of molecules in a sample may contain two or more rare isotopes, and those multiply-isotope-substituted forms of molecules may also have uneven distributions of those isotopes across individual atomic sites. For these reasons, even small, seemingly simple molecules, such as sugars, amino acids or drug compounds, actually exist in a vast number of isotopically unique forms (often millions or more), and each one of those forms is in some sense an independent ‘vote’ on that sample’s history. This project has focused on opening this rich archive of information by enabling the creation of routinely and widely applicable ways of measuring and interpreting isotopic structures of molecules. This work has included the development of core technologies and analytical methods, advancing fundamental understanding of the physical and chemical properties of isotopic versions of molecules, and conducting proof of concept studies of illustrative geochemical, cosmochemical and forensic problems in order to show how these technologies, methods and principles come together to solve problems in new ways. A key to the success of this project was the adaptation of ‘Fourier transform mass spectrometry’ (FTMS) to the task of precisely measuring proportions of the rare, naturally occurring isotopic forms of molecules. FTMS is a highly specialized form of mass spectrometry that traps ions within magnetic or electrostatic cavities and, effectively, ‘listens’ (through registering of subtle electrical signals) to the harmonic signals they make while rapidly orbiting within those cavities. These signals have periods that are a function of their mass and strength (or ‘loudness’) that is proportional to their abundances. Thus, these signals constrain relative amounts of molecules that differ in their mass due to various isotopic substitutions. This technology has been essential to the identification of organic molecules in the life, chemical and environmental sciences for over 4 decades, but generally has lacked the control, stability and precision to meaningfully measure rare isotope forms of molecules. This project’s most fundamental contribution has been to modify FTMS, both in terms of hardware and methods, to enable such measurements. The raw data of molecular isotopic structure is tremendously voluminous and complex, so another important activity of this project has been developing the theoretical and data-science tools needed to interpret the data generated by this new form of isotopic measurement. A particularly challenging part of this task has been predicting molecular isotopic structure, as only through the comparison of measurements with predictions can we make progress on hypothesis driven research questions. We have attacked this this prediction task through a combination of first-principles chemical-physics models of the effects of isotope substitution on molecule properties and data-science models that permit us to generalize that chemical physics to cases that have not yet been studied by detailed chemical physics theory. The proof of concept applications we have pursued over the course of this study include biological reactions of amino acids and other biomolecules, non-biological synthesis of organic molecules in extra-terrestrial settings such as meteorites, petroleum geoscience questions concerning the origin and evolution of natural gas, oil and kerogen compounds, and forensic questions such as the sourcing of chemical weapons. The successes of these applications have laid the groundwork for the next phase of this field’s development, which will include larger scale and more ambitious studies of molecular isotopic structure as a means of diagnosing human diseases, such as cancer, and reconstructing detailed interpretations of the origin and evolution of organic molecules in modern and geological environments.

Cesar, Jaime↗
DOE OSTI2023

S4PST: Sustainability for Programming Systems and Tools: May Workshop Report

The US Department of Energy (DOE) Exascale Computing Project (ECP) has fostered and strengthened the use of modern software engineering practices for developing applications and libraries, and this effort has resulted in the coordinated and interoperable E4S1 and xSDK2 ecosystems. Although this approach is cost-effective, it relies on robust programming systems and tools (PST) as the underlying foundation for our HPC software. At present, our primary PST stack consists of traditional high-performance computing (HPC) languages, namely Fortran, C, C++, and the popular Python language for data analysis and AI workflows. These languages support various programming frameworks and run-time abstractions that enable parallelism and concurrency across multiple node architectures and thousands of nodes through a variety of interconnect systems. However, to accommodate users’ diverse needs, certain aspects of the HPC ecosystem are delegated to vendor-specific or third-party implementations that extend beyond a particular scientific domain. This broader scope results in a multitude of specifications and variations, which leads to a complex orchestration of many-ecosystems. Unfortunately, this complexity in the ecosystem imposes additional overhead costs on consumers during the latter stages of the development cycle. In addition to the software ecosystem challenge, the upcoming conclusion of the ECP by December 2023 has raised significant concerns within the HPC programming systems community, from both the economic and social perspectives. The ECP has implemented a management structure for software development and funding decisions across all ECP participants by following a conventional hierarchical and centralized approach. However, this structure has prompted certain considerations within the community, particularly in anticipation of the Software Sustainability initiative by the DOE’s Advanced Scientific Computing Research Program (ASCR). For the success of this new initiative, it is of utmost importance to secure consistent funding and foster close engagement with researchers and core developers of existing programming-system products. This collaboration is vital to maintaining the critical capabilities of the current software during the transition phase while proactively adapting to future technology and workforce trends. The community recognizes the significance of adapting to emerging trends and is aware of the inherent fragility of the HPC software ecosystem, particularly in relation to programming systems that cater to all users. The ability to adapt and evolve is essential to staying relevant and effectively addressing these technical, economic, and social challenges. The S4PST team, which represents one of the six ASCR Software Sustainability seedling projects, is dedicated to tackling these challenges through community-based approaches that go beyond the scope of the DOE. This involves collaboration between national laboratories with academia, non-DOE institutions, hardware and system vendors, and international partners. By fostering these partnerships, we aim to create a robust and sustainable HPC software ecosystem that can effectively meet the needs of the community. This new community effort, driven by the eight DOE labs, will take on the responsibility of guiding funding decisions for programming-systems development and maintenance with transparency and consistency across all decisions. Additionally, the team will offer common technical services to the programming systems community, irrespective of their funding situations, and facilitate community-wide incubation to proactively nurture the software ecosystem. By actively engaging with stakeholders and employing a collaborative approach, we can collectively shape the future of programming systems and ensure a robust and thriving HPC software landscape. On May 11–12, 2023, the S4PST team conducted its inaugural kick-off workshop at the Innovative Computing Laboratory (ICL) in the University of Tennessee, Knoxville, hosted by Hartwig Anzt. The workshop encompassed various sessions dedicated to presentations and discussions, with the aim of comprehending the team members’ perspectives on the vision of software sustainability. Additionally, the workshop aimed to identify the technical, economic, and social requirements for sustaining the programming-systems community in the field of HPC. This report provides a summary of the S4PST effort by highlighting five major thrust areas discussed during the workshop: (i) community, (ii) technical support, (iii) training and diversity, (iv) verification, validation and correctness, and (v) emerging technologies. It also encompasses an overview of the presentations and discussions held throughout the event, our views and potential synergies with other seedling efforts, along with the outcomes and key takeaways from our initial discussions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Development of an Improved RELAP5-3D Model for the High Temperature Test Facility

High-temperature gas-cooled reactors (HTGRs) are rapidly approaching deployment. Confidence in transient analysis of these systems for design, optimization, and licensing calculations requires modeling and simulation tools that have been validated against data relevant to HTGR conditions. The High Temperature Test Facility (HTTF) is an integral effects thermal hydraulics test facility for prismatic HTGRs. In spring and summer of 2019, HTTF was used for a series of experiments that now serve as the basis for the OECD/NEA Thermal Hydraulic Code Validation Benchmark for High Temperature Gas-Cooled Reactors using HTTF Data (HTGR T/H Benchmark). This benchmark contains problems for systems code, computational fluid dynamics (CFD), and coupled systems code/CFD modeling representing lower plenum mixing and both the depressurized and pressurized conduction cooldown (DCC and PCC respectively) transients. Benchmark problems include exercises for code-to-code and code-to-data comparisons as well as an exercise for error scaling between HTTF and the Modular High Temperature Gas-Cooled Reactor, which serves as the basis for the HTTF design. Previous analysis as part of the HTGR T/H benchmark used a RELAP5-3D model developed at Idaho National Laboratory (INL) and demonstrated an ability to reproduce trends in the measured data but difficulties reproducing experimental values within their uncertainty. These difficulties were largely attributed to assumptions made during the development of the initial RELAP5-3D model, which predated the HTTF experiments. A significant cause of difficulty reproducing the measured temperatures may be the radial nodalization of the previous RELAP5-3D model. The new model provides a finer nodalization to assess the impact of radial nodalization and allows for asymmetric heating within the core, which was a feature of multiple HTTF experiments. In this paper, we present the new RELAP5-3D model of HTTF. In addition to describing the new model, this paper compares the new and old models and provides results for a full-power steady state, a DCC, and a PCC in HTTF. These analyses are based on the code-to-code comparison exercises for the DCC and PCC problems of the HTGR T/H benchmark. We present the results of these exercises from the new model and compare them to the results of the old model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Retrospective Search for Strongly Lensed Supernovae in the DESI Legacy Imaging Surveys

The introduction of deep wide-field surveys in recent years and the adoption of machine-learning techniques have led to the discoveries of $\mathcal{O}$(10 4 ) strong gravitational lensing systems and candidates. However, the discovery of multiply-lensed transients remains a rarity. Lensed transients and especially lensed supernovae are invaluable tools to cosmology because they allow us to constrain cosmological parameters via lens modeling and the measurements of their time delays. In this paper, we develop a pipeline to perform a targeted lensed transient search. We apply this pipeline to 5807 strong lenses and candidates, which were identified in the literature, in the DESI Legacy Imaging Surveys Data Release 9 (DR9) footprint. For each system, we analyze every exposure in all of the observed bands (DECam g, r, and z). Our pipeline finds, groups, and ranks detections that are in sufficient proximity temporally and spatially. After the first round of inspection, for promising candidate systems, we further examine the newly available DR10 data (with additional i and Y bands). Here we present our targeted lensed supernova search pipeline and seven new lensed supernova candidates, including a very likely lensed supernova—probably a Type Ia—in a system with an Einstein radius of ~1$^{"}_{.}$5.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Extreme Compression for Large Scale Data Store

For the last 5 years Accelogic pioneered and perfected a radically new theory of numerical computing codenamed “Compressive Computing”, which has an extremely profound impact on real-world computer science [1]. At the core of this new theory is the discovery of one of its fundamental theorems which states that, under very general conditions, the vast majority (typically between 70% and 80%) of the bits used in modern large-scale numerical computations are absolutely irrelevant for the accuracy of the end result. This theory of Compressive Computing provides mechanisms able to identify (with high intelligence and surgical accuracy) the number of bits (i.e., the precision) that can be used to represent numbers without affecting the substance of the end results, as they are computed and vary in real time. The bottom line outcome would be to provide a state-of-the-art compression algorithm that surpasses those currently available in the ROOT framework, with the purpose of enabling substantial economic and operational gains (including speedup) for High Energy and Nuclear Physics data storage/analysis. In our initial studies, a factor of nearly x4 (3.9) compression was achieved with RHIC/STAR data where ROOT compression managed only x1.4.In this contribution, we will present our concepts of “functionally lossless compression”, have a glance at examples and achievements in other communities, present the results and outcome of our current, ongoing R&D, as well as present a high-level view of our plan to move forward with a ROOT implementation that would deliver a basic solution readily integrated into HENP applications. As a collaboration of experimental scientists, private industry, and the ROOT Team, our aim is to capitalize on the substantial success delivered by the initial effort and produce a robust technology properly packaged as an open-source tool that could be used by virtually every experiment around the world as means for improving data management and accessibility.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

CFD simulations of electric motor end ring cooling for improved thermal management

Proper thermal management of an electric motor for vehicle applications extends its operating range. One cooling approach is to impinge Automatic Transmission Fluid (ATF) onto the rotor end ring. Increased ATF coverage correlates to enhanced heat transfer. Computational Fluid Dynamics (CFD) analytical tools provide a mechanism to assess motor thermal management prior to hardware fabrication. The complexity of the fluid flow (e.g., jet atomization, interface tracking, wall impingement) and heat transfer makes these simulations challenging. Computational costs are high when solving these flows on high-speed rotating meshes. Typically, a Volume-of Fluid (VOF) technique (i.e., two-fluid system) is used to resolve ATF dynamics within this rotating framework. Suitable numerical resolution of the relevant physics for thin films under strong inertial forces at high rotor speeds is computationally expensive, further increasing the run times. In this work, a numerical study of rotor-ring cooling by ATF is presented using a patent automated Cartesian cut-cell based method coupled with Automatic Mesh Refinement (AMR). This approach automatically creates the Cartesian mesh on-the-fly and can effectively handle complex rotating geometries by adaptively refining the mesh based on local gradients in the flow field which results in better resolution of the air-ATF interface. A Single non-inertial Reference Frame (SRF) approach is used to account for the rotating geometry and to further improve the overall computational efficiency. Quasi-steady state conditions are targeted in the analysis of the results. Important physics such as ATF jet structure, velocity detail near the air-jet interface, ATF coverage/accumulation on the ring surface, and cooling capacity are presented for a low-resolution Reynolds averaged Navier-Stokes (RANS), high-resolution RANS, and high-resolution Large-Eddy Simulation (LES) models. Computations are scaled over hundreds of cores on a supercomputer to maximize turnaround time. Each numerical approach is shown to capture the general trajectory of the oil jet prior to surface impingement. The high-resolution LES simulation, however, is superior in capturing small scale details and heat transfer between the free jet and surrounding air.

42 ENGINEERING↗
DOE OSTI2024

Providing Experimental Infrastructure for Accelerating Advanced Reactor Demonstrations through the National Reactor Innovation Center

A suite of experimental infrastructure projects has been developed by the National Reactor Innovation Center to accelerate advanced reactor demonstrations and facilitate their development, addressing crucial gaps in data, materials characterization, and modeling. First, the Molten Salt Thermophysical Examination Capability (MSTEC) provides a specialized platform for post-irradiation characterization of molten salt reactor fuel, coolant salts, and structural materials, essential for supporting the design and operation of advanced reactors and future commercial molten salt reactor development and licensing. The Virtual Test Bed (VTB) complements these efforts by leveraging advanced modeling and simulation tools to evaluate reactor performance and safety. Serving as a library of reference models, the VTB offers a database of multiphysics reactor models, facilitating rapid safety evaluations and includes continuous software quality assurance, crucial for accelerating deployment while maintaining reliability. Additionally, the Helium Component Test Facility (HeCTF) addresses the need for high-temperature helium-cooled reactor component testing. As the first-of-its-kind facility in the United States, HeCTF emulates high-temperature gas reactor conditions, reducing time and cost associated with component validation, thereby accelerating reactor development. Finally, In-cell Thermal Creep Frames provide a unique solution for obtaining thermal creep data from irradiated materials, critical for materials qualification and licensing. Developed by the National Reactor Innovation Center, these compact frames enable the examination of previously irradiated materials, overcoming traditional limitations and enhancing the understanding of mechanical properties crucial for reactor development. Collectively, these experimental infrastructure projects form a comprehensive framework aimed at expediting advanced reactor demonstrations, fostering innovation, and ensuring the viability of next-generation nuclear energy solutions.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗