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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

White Paper on Leading-Edge technology And Feasibility-directed (LEAF) Program aimed at readiness demonstration for Energy Frontier Circular Colliders (pp, μμ) by the next decade

In this White Paper for the Snowmass 2021 Process, we propose the establishment of a magnet Leading-Edge technology And Feasibility-directed Program (LEAF Program) to achieve readiness for a future collider decision on the timescale of the next decade. The LEAF Program would rely on, and be synergetic with, generic R&D efforts presently covered - in the US - by the Magnet Development Program (MDP), the Conductor Procurement and R&D (CPRD) Program and other activities in the Office of HEP supported by Early Career Awards (ECA) or Lab Directed R&D (LDRD) funds. Where possible, ties to synergetic efforts in other Offices of DOE or NSF are highlighted and suggested as wider Collaborative efforts on the National scale. International efforts are also mentioned as potential partners in the LEAF Program. We envision the LEAF Program to concentrate on demonstrating the feasibility of magnets for muon colliders as well as next generation high energy hadron colliders, pursuing, where necessary and warranted by the nature of the application, the transition from R&D models to long models/prototypes. The LEAF Program will naturally drive accelerator-quality and experiment-interface design considerations. LEAF will also concentrate, where necessary, on cost reduction and/or industrialization steps.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Applications of GIS and remote sensing in public participation and stakeholder engagement for watershed management

The use of Geographic Information Systems (GIS) and remote sensing technologies for the development of water quality management programs and for post-implementation assessments has increased dramatically in the past decade. This increase in adoption has been made more accessible through the interfaces of many popular software tools used in the regulation and assessment of water quality. Customized applications of these tools will increase, as ease of access and affordability of directly monitored and remotely sensed datasets improve over time. Concurrently, there is a need for inclusive participatory engagement with stakeholders to achieve solutions to current watershed management challenges. This paper explores the potential of these GIS and remote sensing datasets, tools, models, and immersive engagement technologies from other domains, for improving public participation and stakeholder engagement throughout the watershed planning process. To do so, an initial review is presented about the use of GIS and remote sensing in watershed management and its role in impairment identification, model development, and planning and implementation. Then, ways in which GIS and remote sensing can be integrated with stakeholder engagement through (1) leveraging GIS and remote sensing datasets, and (2) stakeholder engagement approaches including outreach and education, modeler-led development, and stakeholder-led involvement and feedback, are discussed. Finally, future perspectives on the potential for transforming public participation and stakeholder engagement in the watershed management process through applications of GIS and remote sensing are presented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Light Water Reactor Sustainability Program: Upgrade of EMRALD to a Modern JavaScript-based Framework

Event Modeling Risk Assessment using Linked Diagrams (EMRALD) is a software tool developed at Idaho National Laboratory for researching the capabilities of dynamic probabilistic risk assessment. It provides a simple interface to represent complex interactions often seen when developing dynamic models. EMRALD can also interface with other applications by modifying inputs, running, and using their results within EMRALD for dynamic and integrated assessment. This report goes over the work performed as part of the Risk-Informed Systems Analysis Pathway under the Light Water Reactor Sustainability program to upgrade the EMRALD software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

thevenin: An Equivalent Circuit Modeling Package [SWR-24-132]

This package is a wrapper for the well-known Thevenin equivalent circuit model for simulating battery behavior with a focus on ease of use. The model is comprised of a single series resistor followed by any number of parallel RC pairs. The package includes an intuitive "experiment" interface, which simplifies the programming of constant or dynamic current, voltage, and/or power-driven loads, making it ideal for a wide range of applications, from basic tests to complex simulations. It also supports state-of-charge (SOC) and temperature-dependent properties, allowing the model to be more easily calibrated against real cells.

Randall, Corey↗
DOE OSTI2020

Application Note: Mixed Signal Simulation with Xyce™ 7.1

This application note describes how Release 7.1 of the Xyce circuit simulator can be coupled with external simulators via either a Python-based interface that leverages the Python ctypes foreign function library or via the Verilog Procedural Interface (VPI). It also documents the usage of these interfaces on RHEL7 with Python 2.6 or 2.7. These interfaces are still under development and may change in the future. So, a key purpose of this application note is to solicit feedback on these interfaces from both internal Sandia Xyce users and other performers on the DARPA Posh Open Source Hardware (POSH) program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

SPC-70486 Rev 0 Stirling Engine Prototype Performance Specification

Idaho National Laboratory (INL) is developing a small microreactor to produce electrical power utilizing a small nuclear core and Stirling engines under the Microreactor Application Research Validation and Evaluation (MARVEL) program. The purpose of this performance specification is to define requirements to build and test the Stirling Engine prototype, including interfacing with Kinnetech in the development/test of the engines. This specification includes prototyping components only and are not for use in the reactor. Prototype testing is a preliminary test to be conducted with conceptual equipment from which a final design will be developed. The results of the testing defined herein will not be used as a qualification test. The Stirling Engines have an engine controller module (QEC). Currently, the QEC doesn’t have a means to stop the engine. An analog controlled engine braking system must be developed and tested with the engine prototype. Any conflict between this specification and any supplementary specifications in the procurement documents requires written clarification from the Contractor prior to proceeding with any work. Any deviation from the procurement documents requires approval by the Contractor with the change request process.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2022

NIRP Core Software Suite v.5.1

SAND2023-06610O The Nuclear Incident Response Program (NIRP) Core Software Suite is a set of code that supports multiple applications. It includes miscellaneous base code for data objects, mathematic equations, and user interface components that are used for developing large applications, including those used for data management. Among the types of applications: • Analyst Manager is used for managing contact information, which is also often included in reports and identifies the owners of calculations. • Radionuclide Viewer provides access to the Dose Coefficient File Package (DCFPAK) radiological data, and it complements the Mixture Manager tool. • Mixture Manager creates and manages radionuclides mixtures that are commonly used in other applications. • High Explosive Manager manages explosives and properties. • Chart Viewer is used for data charts such as meteorology charts and other charts specific to data needs. • Unit Converter converts numeric values to/from different units. This package includes object-oriented base code such as data objects describing the date, time, and location of an event; weather conditions; data types that support predefined ranges of values; a unit library, and others. The package also includes mathematic equations such as determining the distance between two points; erf functions; factorial functions; incidence fractions of probit curves; and others. Other features are customized user interface components for text fields; unit selectors (combo boxes); menus; panels; bug-tracking; and automated checks for software updates. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Collins, Ian↗
DOE OSTI2023

TeraChem protocol buffers ( TCPB ): Accelerating QM and QM/MM simulations with a client–server model

The routine use of electronic structures in many chemical simulation applications calls for efficient and easy ways to access electronic structure programs. Here, we describe how the graphics processing unit (GPU) accelerated electronic structure program TeraChem can be set up as an electronic structure server, to be easily accessed by third-party client programs. We exploit Google’s protocol buffer framework for data serialization and communication. The client interface, called TeraChem protocol buffers (TCPB), has been designed for ease of use and compatibility with multiple programming languages, such as C++, Fortran, and Python. To demonstrate the ease of coupling third-party programs with electronic structures using TCPB, we have incorporated the TCPB client into Amber for quantum mechanics/molecular mechanics (QM/MM) simulations. The TCPB interface saves time with GPU initialization and I/O operations, achieving a speedup of more than 2× compared to a prior file-based implementation for a QM region with ~250 basis functions. We demonstrate the practical application of TCPB by computing the free energy profile of p-hydroxybenzylidene-2,3-dimethylimidazolinone (p-HBDI - )—a model chromophore in green fluorescent proteins—on the first excited singlet state using Hamiltonian replica exchange for enhanced sampling. All calculations in this work have been performed with the non-commercial freely-available version of TeraChem, which is sufficient for many QM region sizes in common use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Software Defined Architectures for Portability and Performance

The Software Defined Architectures for Portability and Performance (SODAPOP) project developed a co-design framework to partition and map converged applications on specialized heterogeneous architectures. We started from key domain applications that combine scientific simulation with data analytics and machine learning as drivers to integrate our framework. The framework includes high-level compilers that interfaces with high-level programming frameworks, domain-specific optimization passes, and hardware-oriented optimizations. The framework leverages hardware generators to enable specialization and facilitate exploration of custom system designs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

HIPLZ: Enabling performance portability for exascale systems

While heterogeneous computing has emerged as a dominant trend in current and future High-Performance Computing (HPC) systems, it is also widely recognized that this shift has led to increased software complexity due to a proliferation of programming systems for different heterogeneous processors. One such example is the Heterogeneous-Compute Interface for Portability from AMD (HIP ), which is composed of a C Runtime API and C++ Kernel Language. Many HPC applications will likely use HIP on future exascale systems (e.g., Frontier and El Capitan), but HIP currently only targets AMD and NVIDIA processors. This limitation creates challenges for users who would also like to run their applications on exascale systems based on other architectures (e.g., Aurora, which is based on Intel hardware) that are currently not targeted by HIP . In this paper, we introduce the design and implementation of HIPLZ , a compiler and runtime system that uses the Intel Level Zero API to support HIP on Intel GPU architectures. We discuss the design of HIPLZ , derived from HIPCL (an implementation of HIP on top of OpenCL ), and portability issues that occur from using the Level Zero runtime as a backend. We evaluate our implementation by running several performance benchmarks and mini-apps written in HIP on Intel architectures using HIPLZ . Our results show that this approach provides competitive performance relative to Intel's OpenCL implementations on Intel Gen9 and UHD Graphics 770 GPUs, while providing good coverage of features needed by HPC applications. Overall, this approach is a promising demonstration of enabling performance portability for exascale systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Complete Demonstration of a Prototype Version of FORCE User Interface and Conduct Analyst Survey Collecting Feedback on Interface Features and Usability

In 2024 the US Department of Energy (DOE) Office of Nuclear Energy (NE) Integrated Energy System (IES) program continued to develop the Framework for Optimization of Resources and Economics (FORCE) analysis ecosystem into a more traditional toolset with simplified software installation, automated workflows, and interactive results visualization. The DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench continued to be leveraged for user input, application workflow and runtime environment, and interactive results visualization capabilities. This report documents the demonstration of a FORCE User Interface (UI) prototype and the results of a survey of analysts’ using the Holistic Energy Resource Optimization Network (HERON) tool in FORCE with the prototype UI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Catalytic oxidative coupling of arenes and alkanes: applications for efficient chemical synthesis and for hydrocarbon oligomerization. Progress Report 2016-7. Final report

This is the final report for DE-FG02-08ER15997 with a grant period of 8/15/2008-8/14/2018 (plus 1 year NCE); Program: Basic Energy Sciences; PI: Melanie S. Sanford; co-PI: Adam J. Matzger. The project resulted in 20 publications, 12 supported entirely by this grant and 8 supported substantially by this grant. The overall goals of this project were design catalysts (both homogeneous catalysts and MOF-supported catalysts) to control reactivity and selectivity in energy relevant C–H bond functionalization reactions. The proposed research led to a variety of new catalysts and catalytic processes which are currently finding application in organic synthesis. These efforts were well aligned with the goals of the DOE BES Catalysis Science Program. C–H functionalization reactions have extensive applications in energy-related industries, including petroleum and biofuels processing. The research activities also matched many of the priority areas identified by the Catalysis Science Program, including: investigating problems at the interface of heterogeneous and homogeneous catalysis as a means to derive new catalysts; incorporating 2° interactions to modulate catalyst stability, reactivity, and selectivity; using these new catalysts to tune molecular-level catalytic activity and selectivity; and studying structure-reactivity relationships of inorganic, organic, or hybrid catalytic materials in solution.

02 PETROLEUM↗
DOE OSTI2024

Designing and prototyping extensions to the Message Passing Interface in MPICH

As HPC system architectures and the applications running on them continue to evolve, the MPI standard itself must evolve. The trend in current and future HPC systems toward powerful nodes with multiple CPU cores and multiple GPU accelerators makes efficient support for hybrid programming critical for applications to achieve high performance. However, the support for hybrid programming in the MPI standard has not kept up with recent trends. The MPICH implementation of MPI provides a platform for implementing and experimenting with new proposals and extensions to fill this gap and to gain valuable experience and feedback before the MPI Forum can consider them for standardization. Here, in this work, we detail six extensions implemented in MPICH to increase MPI interoperability with other runtimes, with a specific focus on heterogeneous architectures. First, the extension to MPI generalized requests lets applications integrate asynchronous tasks into MPI’s progress engine. Second, the iovec extension to datatypes lets applications use MPI datatypes as a general-purpose data layout API beyond just MPI communications. Third, a new MPI object, MPIX_Stream, can be used by applications to identify execution contexts beyond MPI processes, including threads and GPU streams. MPIX stream communicators can be created to make existing MPI functions thread-aware and GPU-aware, thus providing applications with explicit ways to achieve higher performance. Fourth, MPIX Streams are extended to support the enqueue semantics for offloading MPI communications onto a GPU stream context. Fifth, thread communicators allow MPI communicators to be constructed with individual threads, thus providing a new level of interoperability between MPI and on-node runtimes such as OpenMP. Lastly, we present an extension to invoke MPI progress, which lets users spawn progress threads with fine-grained control to adapt the communication performance to their application designs. We describe the design and implementation of these extensions, provide usage examples, and highlight their expected benefits with performance results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

An MLIR-based Compiler Flow for System-Level Design and Hardware Acceleration

The generation of custom hardware accelerators for applications implemented within high-level productive programming frameworks requires considerable manual effort. To automate this process, we introduce \sodaopt, a compiler tool that extends the MLIR infrastructure. \sodaopt automatically searches, outlines, tiles, and pre-optimizes relevant code regions to generate high-quality accelerators through high-level synthesis. \sodaopt can support any high-level programming framework and domain-specific language that interface with the MLIR infrastructure. By leveraging MLIR, \sodaopt solves compiler optimization problems with specialized abstractions. Backend synthesis tools connect to \sodaopt through progressive intermediate representation lowerings. \sodaopt interfaces to a design space exploration engine to identify the combination of compiler optimization passes and options that provides high-performance generated designs for different backends and targets. We demonstrate the practical applicability of the compilation flow by exploring the automatic generation of accelerators for deep neural networks operators outlined at arbitrary granularity and by combining outlining with tiling on large convolution layers. Experimental results with kernels from the PolyBench benchmark show that \sodaopt high-level optimizations improve execution delays of synthesized accelerators up to 60x. We also show that for the selected kernels, our solution outperforms the current of state-of-the art in more than 70% of the benchmarks and provides better average speedup in 55% of them.

Bohm Agostini, Nicolas↗
DOE OSTI2022

pnnl/mcl-runtime

The Minos Computing Library (MCL) is a task-based programming language and runtime for extremely heterogeneous systems. MCL facilitates writing program for heterogeneous devices and porting applications across different systems and devices. MCL supports asynchronous execution of computing tasks on all available heterogeneous devices, including GPUs, FGPAs, fixed-point accelerators, and AI accelerators. MCL provides a high-level programming interface and automatically and autonomously performs resource management, load balancing, and locality-aware scheduling.

Central, PNNL Developer↗
DOE OSTI2026

SPAROW: Stochastic Programming and Related Optimization Workflows

SAND2026-16703O SPAROW: Stochastic Programming and Related Optimization Workflows is a Python library tool that facilitates the development and solution of stochastic programming problems. It provides a user-friendly class structure for defining stochastic programs through scenario-based representations of uncertainties. SPAROW incorporates multiple optimization strategies, including integer programming with all scenarios, progressive hedging, Benders decomposition, and Snoglode, a novel technique developed by Carnegie Mellon University. It also features interfaces to external solvers and functions that are commonly used in analysis workflows, making it applicable to a wide range of scientific and engineering design challenges, particularly in power grid planning. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hart, William [Sandia National Lab. (SNL-NM), Albu↗
DOE OSTI2022

GaN HEMT Fabrication for Radiation-Hardened Sensing and Communications Electronics

Gallium nitride (GaN), a wide bandgap semiconductor, has vast potential to address two environment conditions associated with the application of electronics to nuclear power: elevated temperatures, and high levels of radiation. A process was developed at The Ohio State University (OSU) to enable fabrication of complex digital and analog electronics circuits for application to nuclear power environments such as locations near or in the reactor core or in spent nuclear fuel casks. Radio frequency (RF)-grade GaN high electron mobility transistor (HEMT) devices were fabricated as part of this process. These were fabricated as depletion mode and enhancement mode devices. They have been electrically characterized and have demonstrated the expected performance. Behavioral models (Verilog-A) were developed from these device measurements to enable electrical simulation of GaN HEMT devices and circuits using common electronics simulation tools based on Simulation Program with Integrated Circuit Emphasis (SPICE). A similar set of GaN HEMT devices is being developed to provide lower speed devices for logic and analog functions. These accomplishments position this technology for effective application to sensor interfacing, signal processing, and data communications in nuclear power plants, including operation in or near the reactor core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Methods and Usability Enhancements in Shift for Non-LWR Applications

Several development and analysis tasks were undertaken in FY21 under the Nuclear Energy Advanced Modeling and Simulation program to enhance modeling of non light–water reactors (LWRs) with Shift. Specifically, these efforts targeted enhancements for tristructural isotropic (TRISO) fuel modeling. A new Shift user interface was developed that allows for much better usability and ease of modeling for non-LWR problems and TRISO fuel. Performance studies were conducted using an HTR-10 fuel pebble model by comparing different geometry packages in Shift, KENO-VI, and Serpent. These studies showed that the new geometry package in Shift performs well compared to Serpent for TRISO fuel modeling with consistent tracking options between both packages. The studies also identified the most critical areas of improvement for more efficiently performing Monte Carlo transport on TRISO fuel models with Shift. Tally calculations in Shift were optimized for non-LWR cross section generation and depletion calculations, and areas for further optimization and accuracy improvements were identified. Finally, initial collaboration efforts were formed between Idaho National Laboratory, Argonne National Laboratory, and the Nuclear Regulatory Commission to use Shift for Comprehensive Reactor Analysis Bundle support.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗