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DOE OSTI2024

High-Fidelity Multiphysics Modeling of a Heat Pipe Microreactor Using BlueCrab

Researchers who are actively developing nuclear microreactors are planning to employ innovative designs and features using traditional commercial modeling tools that may be inadequate for their design and licensing activities. The codes developed under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) program provide flexibility in terms of geometry modeling and multiphysics coupling and are particularly well suited for modeling novel microreactor concepts. To test the maturity of these codes, this paper introduces a conceptual heat pipe microreactor (HP-MR) designed to gather various technologies of interest to microreactor developers such as control drums, heat pipes, and hydride moderators. Here, the objective of this effort is to demonstrate NEAMS tools capability to perform high-fidelity multiphysics simulations, using coupled neutronics (via the Griffin code), heat conduction (via the BISON code), heat pipe modeling (via the Sockeye code), and hydrogen redistribution in hydride metal moderator (via the SWIFT code). Codes are coupled in-memory through the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, which permits flexible multiphysics data transfer schemes. The analysis confirmed two key aspects of the HP-MR concept: (1) its ability to follow the power load requested from the heat pipe and (2) its ability to avoid heat pipe cascading failure unless designed with high power close to operating failure limits of its heat pipes. The developed computational model was distributed publicly on the Virtual Test Bed for training purposes to accelerate adoption by industry and to provide a high-fidelity multiphysics solution for benchmarking against other tools. Additional multiphysics analyses including other transients and coupled physics were identified as necessary future work, together with a focus on validating multiphysics behavior against experiments.

Microreactor↗

DOE OSTI2022

Data-Driven Generic Turbines for Distributed Wind Modeling, Optimization, and Economic Studies

As distributed energy resources (DER) become less expensive and more popular, utilities, project developers, and customers have an increasing need to model the performance of existing and proposed DER systems. Distributed wind has been shown to have widespread economic potential but is often represented by a simplified model in - or excluded from - DER modeling tools and studies. There is often no economic imperative to extend models and studies to give full consideration to distributed wind. We present a set of data-driven generic turbines derived from 16 years of annual distributed wind market survey data. The proposed methodology can be used to derive generic turbines from separate or updated data sets. Finally, a mixed-integer linear programming approach to optimal distributed wind project sizing is used to demonstrate the generic turbine models. Combined, these models and methods can reduce barriers to considering distributed wind in modeling tools and studies.

Reiman, Andrew P.↗

DOE OSTI2013

SHARP Assembly-Scale Multiphysics Demonstration Simulations

The NEAMS Reactor Product Line effort aims to develop an integrated multiphysics simulation capability for the design and analysis of future generations of nuclear power plants. The Reactor Product Line code suite’s multi-resolution hierarchy is being designed to ultimately span the full range of length and time scales present in relevant reactor design and safety analyses, as well as scale from desktop to petaflop computing platforms. In this report, we describe our efforts to integrate thermal/hydraulics, neutronics, and structural mechanics modeling codes to perform coupled analysis of a representative fast sodium-cooled reactor fuel assembly. Over the past five years, the Reactor Product Line effort has developed high-fidelity single-physics codes for neutron transport modeling, in the PROTEUS code, and Large Eddy Simulation-based thermal/fluid modeling in the Nek5000 code. Both these codes have been exercised on over 100,000 processors of the IBM Blue Gene/P. The Diablo code has been used to perform structural mechanics and thermo-mechanical modeling. MOAB, the Reactor Geometry Generator (RGG), and MeshKit have been developed to generate and manipulate mesh and mesh-based data, in both serial and parallel environments. These tools together form a strong basis on which to build a multi-physics modeling capability. The goal of developing such a tool is to perform multi-physics neutronics, thermal/fluid, and structural mechanics modeling of the components inside a reactor core. While the focus of this report is on modeling a fast sodium-cooled reactor, it is also the goal that this simulation tool be useful for most reactor types. Here we report on the integration of PROTEUS and Nek5000 into the NEAMS framework. Both codes have been modified to read and write data from and to the MOAB library, in both serial and parallel environments. We focused on broad support for as many original physics code options as possible, rather than focusing only on near-term needs. Both codes were demonstrated through this interface on a relatively simple, seven-pin hexagonal fuel assembly. To support coupled analysis, the new multi-physics driver library COUPE was developed; this library provides flexible support for both loose and tight coupling, and can interface flexibly with codes in multiple programming languages. To couple results between the separate meshes used in each physics, the driver, PROTEUS, and Nek5000 all interface with the MBCoupler solution transfer tool provided with MOAB. Together, these tools form the basis of a new, coupled neutronics and thermal/fluid modeling code, that works in both serial and parallel. In a related effort, a driver in the Diablo code was used to access Nek5000-computed results written to a MOAB database, as well as the temperature data used to drive structural mechanics computations.

Tautges, Timothy J.↗

DOE OSTI2015

Advanced Research Projects Agency - Energy Annual Report for FY 2014

This report presents a summary of the activities of the Advanced Research Projects Agency-Energy (ARPA-E) during Fiscal Year 2014 (FY2014). In FY2014, ARPA-E issued funding solicitations and selected projects for three new programs covering a broad array of energy technologies, including: 27 million dollars to develop next-generation power switching devices that improve energy efficiency in a wide range of applications; 30 million dollars for hybrid solar energy beyond current photovoltaic (PV) and concentrated solar power (CSP) technologies; and 33 million dollars for electrochemical technologies to enable low-cost distributed power generation. ARPA-E released three additional funding opportunities in FY2014 with project selections that were ultimately announced in FY2015. These programs include: 30 million dollars for localized heating and cooling devices to expand temperature ranges within buildings reducing energy consumption; 30 million dollars for low-cost, high-sensitivity systems to detect and measure methane emissions; and 30 million dollars for low-cost tools to aid in the future development of fusion power. ARPA-E also continued the use of a rolling open solicitation to quickly support innovative applied energy research that has the potential to lead to new focused programs. In addition to these new programs, ARPA-E hosted the fifth annual Energy Innovation Summit from February 24-26, 2014. The Summit brought together leaders from academia, government, and business to discuss the foremost energy issues, showcase the latest technology innovations, and cultivate relationships to help advance cutting-edge technologies to market. The event drew over 2,100 attendees and featured over 120 speakers and keynote addresses. At the Summit, ARPA-E announced at least 24 ARPA-E project teams that have formed new companies and more than 16 ARPA-E projects, which have partnered with other government agencies for further development. Additionally, 22 ARPA-E projects have attracted more than 625 million dollars in private-sector follow-on funding after ARPA-E’s investment of approximately 95 million dollars. Lastly, ARPA-E continued to focus on providing awardees with practical training and critical business information as part of the Agency’s Technology-to-Market program. This support equips projects with a clear understanding of market needs to guide technical development and help projects succeed the marketplace.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2017

Fabrication of First 4-m Coils for the LARP MQXFA Quadrupole and Assembly in Mirror Structure

The US LHC Accelerator Research Program is constructing prototype interaction region quadrupoles as part of the US in-kind contribution to the Hi-Lumi LHC project. The low-beta MQXFA Q1/Q3 coils have a 4-m length and a 150 mm bore. The design is first validated on short, one meter models (MQXFS) developed as part of the longstanding Nb3Sn quadrupole R&D by LARP in collaboration with CERN. In parallel, facilities and tooling are being developed and refined at BNL, LBNL, and FNAL to enable long coil production, assembly, and cold testing. Long length scale-up is based on the experience from the LARP 90 mm aperture (TQ-LQ) and 120 mm aperture (HQ and Long HQ) programs. A 4-m long MQXF practice coil was fabricated, water jet cut and analyzed to verify procedures, parts, and tooling. In parallel, the first complete prototype coil (QXFP01a) was fabricated and assembled in a long magnetic mirror, MQXFPM1, to provide early feedback on coil design and fabrication following the successful experience of previous LARP mirror tests.

43 PARTICLE ACCELERATORS↗

DOE OSTI2011

Runtime Detection of C-Style Errors in UPC Code

Unified Parallel C (UPC) extends the C programming language (ISO C 99) with explicit parallel programming support for the partitioned global address space (PGAS), which provides a global memory space with localized partitions to each thread. Like its ancestor C, UPC is a low-level language that emphasizes code efficiency over safety. The absence of dynamic (and static) safety checks allows programmer oversights and software flaws that can be hard to spot. In this paper, we present an extension of a dynamic analysis tool, ROSE-Code Instrumentation and Runtime Monitor (ROSECIRM), for UPC to help programmers find C-style errors involving the global address space. Built on top of the ROSE source-to-source compiler infrastructure, the tool instruments source files with code that monitors operations and keeps track of changes to the system state. The resulting code is linked to a runtime monitor that observes the program execution and finds software defects. We describe the extensions to ROSE-CIRM that were necessary to support UPC. We discuss complications that arise from parallel code and our solutions. We test ROSE-CIRM against a runtime error detection test suite, and present performance results obtained from running error-free codes. ROSE-CIRM is released as part of the ROSE compiler under a BSD-style open source license.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

The Official Website of the U.S. Department of Energy's Nuclear Criticality Safety Program

The U.S. Department of Energy (DOE) Nuclear Criticality Safety Program (NCSP) mission is to provide sustainable expert leadership, direction, and the technical infrastructure necessary to develop, maintain, and disseminate the essential technical tools, training, and data to support safe, efficient fissionable material operations within the DOE. The NCSP Website site makes a variety of information available to the criticality safety practitioner, including reference materials, training modules and links to related sites. It assists criticality safety personnel to keep abreast of NCSP activities or current developments in criticality safety via a "What’s New" section within the Website. Convenient access to the many useful features of the Website is available via drop-down menus. The Website is also available to non-DOE and international professionals tasked with ensuring safe operations involving fissionable nuclear materials.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

A Community-Based Approach to Leading the Nation in Smart Energy Use

Project Objectives The AEP Ohio gridSMART® Demonstration Project (Project) achieved the following objectives: • Built a secure, interoperable, and integrated smart grid infrastructure in northeast central Ohio that demonstrated the ability to maximize distribution system efficiency and reliability and consumer use of demand response programs that reduced energy consumption, peak demand, and fossil fuel emissions. • Actively attracted, educated, enlisted, and retained consumers in innovative business models that provided tools and information reducing consumption and peak demand. • Provided the U.S. Department of Energy (DOE) information to evaluate technologies and preferred smart grid business models to be extended nationally. Project Description Ohio Power Company (the surviving company of a merger with Columbus Southern Power Company), doing business as AEP Ohio (AEP Ohio), took a community-based approach and incorporated a full suite of advanced smart grid technologies for 110,000 consumers in an area selected for its concentration and diversity of distribution infrastructure and consumers. It was organized and aligned around: • Technology, implementation, and operations • Consumer and stakeholder acceptance • Data management and benefit assessment Combined, these functional areas served as the foundation of the Project to integrate commercially available products, innovative technologies, and new consumer products and services within a secure two-way communication network between the utility and consumers. The Project included Advanced Metering Infrastructure (AMI), Distribution Management System (DMS), Distribution Automation Circuit Reconfiguration (DACR), Volt VAR Optimization (VVO), and Consumer Programs (CP). These technologies were combined with two-way consumer communication and information sharing, demand response, dynamic pricing, and consumer products, such as plug-in electric vehicles and smart appliances. In addition, the Project incorporated comprehensive cyber security capabilities, interoperability, and a data assessment that, with grid simulation capabilities, made the demonstration results an adaptable, integrated solution for AEP Ohio and the nation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2015

Healthcare Providers’ Perceptions and Self-Reported Fall Prevention Practices: Findings from a Large New York Health System

Among older adults, falls are the leading cause of injury-related deaths and emergency department visits, and the incidence of falls in the United States is rising as the number of older Americans increases. Research has shown that falls can be reduced by modifying fall-risk factors using multifactorial interventions implemented in clinical settings. However, the literature indicates that many providers feel that they do not know how to conduct fall-risk assessments or do not have adequate knowledge about fall prevention. To help healthcare providers incorporate older adult fall prevention (i.e., falls risk assessment and treatment) into their clinical practice, the Centers for Disease Control and Prevention’s (CDC) Injury Center has developed the Stopping Elderly Accidents, Deaths, and Injuries (STEADI) tool kit. This study was conducted to identify the practice characteristics and providers’ beliefs, knowledge, and fall-related activities before they received training on how to use the STEADI tool kit. Data were collected as part of a larger State Fall Prevention Project funded by CDC’s Injury Center. Completed questionnaires were returned by 38 medical providers from 11 healthcare practices within a large New York health system. Healthcare providers ranked falls as the lowest priority of five conditions, after diabetes, cardiovascular disease, mental health, and musculoskeletal conditions. Less than 40% of the providers asked most or all of their older patients if they had fallen during the past 12 months. Less than a quarter referred their older patients to physical therapists for balance or gait training, and <20% referred older patients to community-based fall prevention programs. Less than 16% reported they conducted standardized functional assessments with their older patients at least once a year. These results suggest that implementing the STEADI tool kit in clinical settings could address knowledge gaps and provide the necessary tools to help providers incorporate fall-risk assessment and treatment into clinical practice.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Impact of model predictive control-enabled home energy management on large-scale distribution systems with photovoltaics

Residential customers use more than one-quarter of the electricity in the world. Optimally managing home energy consumption is an effective way of easing the operational challenges facing the electric grid with increasing solar photovoltaics (PV). This paper studies the impact of the future proliferation of home energy management systems (HEMS) in the presence of PV on large-scale distribution systems. First, we present a stochastic HEMS model that minimizes residential customers' thermal discomfort and energy costs under uncertainty. The HEMS model schedules the optimal operations of residential appliances in the presence of PV within a mixed-integer linear programming-based model predictive control framework that links the proposed HEMS to a quasi-steady-state time-series simulation tool. Additionally, extensive simulations are conducted for a stand-alone residential home using two tariff structures and for 1977 homes on an 8,500-node distribution feeder. Simulation results quantify the impact of the future proliferation of HEMS on the large-scale distribution system with PV.

14 SOLAR ENERGY↗

DOE OSTI2023

Phase-based design of CO 2 capture, transport, and storage infrastructure via SimCCS 3.0

The design of optimal infrastructure is essential for the deployment of commercial and large-scale carbon capture and storage (CCS) technology. During the design process, it is important to consider CO 2 capture and storage locations and CO 2 transportation pipelines to minimize the total project cost. SimCCS, first introduced in 2009, is an integrated open-source tool to optimize CCS infrastructure. The core CCS infrastructure design problem in SimCCS is structured as a mixed-integer linear programming problem by selecting the optimal pipeline routes, searching CO 2 source capture and storage locations, and determining the corresponding CO 2 amounts to meet desired capture targets. Multiple important and practical features have been developed to the latest version of SimCCS, SimCCS 3.0 . One of these features is phase-based modeling which enables users to dynamically design the CCS infrastructure. We demonstrate the phased-based modeling capability using two CCS infrastructure optimization case studies. The results from these case studies reveal that the phase-based modeling capability in SimCCS is particularly useful to optimize the dynamic deployment of CCS projects.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

SIM-RIBRAS: A Monte-Carlo simulation package for RIBRAS system

SIM-RIBRAS is a Root-based Monte-Carlo simulation tool designed to help RIBRAS users on experience planning and experimental setup enhancing and caracterization. It is divided into two main programs: CineRIBRAS, aiming beam kinematics, and SolFocus, aiming beam optics. SIM-RIBRAS replaces other methods and programs used in the past, providing more complete and accurate results and requiring much less manual labour. Moreover, the user can easily make modifications in the codes, adequating it for specific requirements of an experiment.

43 PARTICLE ACCELERATORS↗

DOE OSTI2012

Graphical tools for macromolecular crystallography in PHENIX

A new Python-based graphical user interface for the PHENIX suite of crystallography software is described. This interface unifies the command-line programs and their graphical displays, simplifying the development of new interfaces and avoiding duplication of function. With careful design, graphical interfaces can be displayed automatically, instead of being manually constructed. The resulting package is easily maintained and extended as new programs are added or modified.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Architecture Independent Integrated Early Performance and Energy Estimation

The end of Dennard’s scaling, coupled to the necessity to keep increasing computational performance in constrained power envelopes, is leading developers towards the need to opti- mize applications not only for performance, but also for energy consumption. In such a scenario, solutions that enable estimating performance and energy consumption of a program as early as possible, even during development and without the necessity to access the final target hardware, can become fundamental tools to reduce the design space, the optimization effort, and provide potential opportunities to automate the optimization process itself. In this position paper, we discuss the design of a performance and energy estimation framework based on a retargetable com- piler. Our proposed approach targets the Intermediate Repre- sentation (IR) of the LLVM compiler. The IR based approach enables, after a model is built, estimation from a host different from the target architecture, even considering dynamic infor- mation. We present the rationale behind such a framework, identify opportunities and components readily available (such as the provided static analysis, quick ways to add instrumentation for dynamic profiling, and the multiple backends), and aspects that still need further research efforts (such as more effective non-linear, or machine learning based models). We also discuss a hand-developed case study, based on a simple sparse matrix vector multiplication with a linear model, to motivate the needs for such a framework.

Estimation, Compilers, Performance Analysis↗

DOE OSTI2020

Raytracing the long trace profiler

The optical design of the Long Trace Profiler optical system is explored with a commercial raytrace program, Zemax OpticStudio™ (ZOS)1, with the intent of finding and correcting sources of systematic error. ZOS provides both geometric raytracing tools and physical optics Gaussian beam propagation and diffraction image calculation tools, and two design modes, sequential component (SC) and non-sequential component (NSC) that are optimized for different aspects of the design process. The original LTP-II system employs a singlet lens with a 1250 mm focal length. It is optimized to provide minimum distortion over a surface slope angle range of ±5 mrad. Using the ZOS tools, we are able to simulate ghost rays that produce distortion in the beam spot image and can minimize the distortion by deliberate misalignment of the beamsplitter (BS) components. Unfortunately, the reference beam is compromised because of the component tilts. The most recent LTP500 system design simplifies the optical system and makes the reference beam usable again, even with misalignment of the polarizing beamsplitter (PBS). Two lenses are designed for the LTP500 - a cemented doublet that has been fabricated, and a singlet with one aspheric surface. Both have focal distances of 500 mm with an expanded angular measurement range of ±10 mrad. The aspheric singlet provides superior performance. ZOS allows the import of wavefront measurement data produced by commercial interferometer software. We apply the wavefront error measurement from the cemented doublet to the model to show that the 19nm RMS wavefront error needs to be improved by at least a factor of ten in order to reduce the systematic error to a level that will allow the LTP to approach its design limit of a few tens of nanoradians.

Takacs, Peter Z.↗

DOE OSTI2022

Operational Forecasting of Induced Seismicity

Operational Forecasting of Induced Seismicity (ORION) is an open-source toolkit developed as part of the US Department of Energy SMART and NRAP programs. ORION is designed to help both expert and non-expert users understand the seismic hazard at a site. This tool analyzes how the seismic hazard evolves during injection of fluid, and can be used to identify potential mitigation strategies for observed or forecasted seismic activity. ORION is built using Python, and has an optional GUI where users can easily configure model parameters, evaluate temporal and spatial forecasts, and inspect key data (seismicity, fluid injection, pressure models, etc.).

Kroll, Kayla↗

DOE OSTI2026

AstraAI v1

AstraAI is an open-source, structure-aware AI coding agent designed for large scientific and DOE-HPC codebases such as AMReX-based applications. Unlike general-purpose coding assistants, AstraAI combines retrieval-augmented generation (RAG) with compiler-level Abstract Syntax Tree (AST) analysis to perform precise, scope-constrained code modifications. It identifies exact function spans, enforces locality of edits, and maintains cross-file invariants, enabling deterministic and build-safe transformations in complex C++/GPU environments. AstraAI is intended for developers working on large, evolving HPC frameworks where correctness, reproducibility, and structural integrity are critical. Typical use cases include modifying physics kernels, updating GPU device lambdas, and performing multi-file refactors without breaking compilation or runtime semantics. Compared to conventional LLM-based coding agents - even those with repository access - AstraAI provides structural guarantees rather than free-form text patches. It minimizes unintended diffs, prevents scope drift, preserves formatting and build stability, and reduces structural hallucinations. By integrating compiler tooling directly into the generation loop, AstraAI transforms AI-assisted coding from probabilistic text editing into deterministic, structure-preserving program transformation suitable for mission-critical scientific software.

Natarajan, Mahesh [Lawrence Berkeley National Labo↗

DOE OSTI2019

PAPI software-defined events for in-depth performance analysis

The methodology and standardization layer provided by the Performance Application Programming Interface (PAPI) has played a vital role in application profiling for almost two decades. It has enabled sophisticated performance analysis tool designers and performance-conscious scientists to gain insights into their applications by simply instrumenting their code using a handful of PAPI functions that “just work” across different hardware components. In the past, PAPI development had focused primarily on hardware-specific performance metrics. However, the rapidly increasing complexity of software infrastructure poses new measurement and analysis challenges for the developers of large-scale applications. In particular, acquiring information regarding the behavior of libraries and runtimes—used by scientific applications—requires low-level binary instrumentation, or APIs specific to each library and runtime. No uniform API for monitoring events that originate from inside the software stack has emerged. In this article, we present our efforts to extend PAPI’s role so that it becomes the de facto standard for exposing performance-critical events, which we refer to as software-defined events (SDEs), from different software layers. Upgrading PAPI with SDEs enables monitoring of both types of performance events—hardware- and software-related events—in a uniform way, through the same consistent PAPI. The goal of this article is threefold. First, we motivate the need for SDEs and describe our design decisions regarding the functionality we offer through PAPI’s new SDE interface. Second, we illustrate how SDEs can be utilized by different software packages, specifically, by showcasing their use in the numerical linear algebra library MAGMA-Sparse, the tensor algebra library TAMM that is part of the NWChem suite, and the compiler-based performance analysis tool Byfl. Third, we provide a performance analysis of the overhead that results from monitoring SDEs and discuss the trade-offs between overhead and functionality.

Jagode, Heike↗