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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

PaRSEC: Scalability, flexibility, and hybrid architecture support for task-based applications in ECP

This paper highlights the most significant enhancements made to PaRSEC, a scalable task-based runtime system designed for hybrid machines, during the Exascale Computing Project (ECP). The enhancements focus on expanding the capabilities of PaRSEC to address the evolving landscape of parallel computing. Notable achievements include the integration of support for three major types of accelerators (NVIDIA, AMD, and Intel GPUs), the refinement and increased flexibility of the communication subsystem, and the introduction of new programming interfaces tailored for irregular applications. Additionally, the project resulted in the development of powerful debugging and performance analysis tools aimed at assisting users in understanding and optimizing their applications. We present a comprehensive demonstration of these advancements through a series of benchmarks and applications within ECP and beyond, thereby showcasing the enhanced capabilities of PaRSEC across the diverse architectures within the ECP, providing valuable insights into the runtime system’s adaptability and performance across varied computing environments.

Bouteiller, Aurelien↗
DOE OSTI2022

A comprehensive guide to the physics and usage of PYTHIA 8.3

This manual describes the Pythia event generator, the most recent version of an evolving physics tool used to answer fundamental questions in particle physics. The program is most often used to generate high-energy-physics collision “events”, i.e. sets of particles produced in association with the collision of two incoming high-energy particles, but has several uses beyond that. The guiding philosophy is to produce and re-produce properties of experimentally obtained collisions as accurately as possible. The program includes a wide ranges of reactions within and beyond the Standard Model, and extending to heavy ion physics. Emphasis is put on phenomena where strong interactions play a major role. The manual contains both pedagogical and practical components. All included physics models are described in enough detail to allow the user to obtain a cursory overview of used assumptions and approximations, enabling an informed evaluation of the program output. A number of the most central algorithms are described in enough detail that the main results of the program can be reproduced independently, allowing further development of existing models or the addition of new ones. Finally, a chapter dedicated fully to the user is included towards the end, providing pedagogical examples of standard use cases, and a detailed description of a number of external interfaces. The program code, the online manual, and the latest version of this print manual can be found on the Pythia web page: https://www.pythia.org/.

Bierlich, Christian↗
DOE OSTI2022

Codebase release 8.3 for PYTHIA

This manual describes the Pythia event generator, the most recent version of an evolving physics tool used to answer fundamental questions in particle physics. The program is most often used to generate high-energy-physics collision “events”, i.e. sets of particles produced in association with the collision of two incoming high-energy particles, but has several uses beyond that. The guiding philosophy is to produce and re-produce properties of experimentally obtained collisions as accurately as possible. The program includes a wide ranges of reactions within and beyond the Standard Model, and extending to heavy ion physics. Emphasis is put on phenomena where strong interactions play a major role. The manual contains both pedagogical and practical components. All included physics models are described in enough detail to allow the user to obtain a cursory overview of used assumptions and approximations, enabling an informed evaluation of the program output. A number of the most central algorithms are described in enough detail that the main results of the program can be reproduced independently, allowing further development of existing models or the addition of new ones. Finally, a chapter dedicated fully to the user is included towards the end, providing pedagogical examples of standard use cases, and a detailed description of a number of external interfaces. The program code, the online manual, and the latest version of this print manual can be found on the Pythia web page: https://www.pythia.org/.

Bierlich, Christian↗
DOE OSTI2022

Development of an Open-source Alloy Selection and Lifetime Assessment Tool for Structural Components in CSP

Lack of sufficient data on high temperature mechanical and corrosion behavior of structural materials is a huge barrier in the technological maturity of current and future Concentrating Solar Power (CSP) technologies. Rapid development and selection of materials cannot be achieved by expensive and time-consuming acquisition of experimental data. The goal of the proposed work is development of an open-source alloy selection and lifetime prediction tool that will integrate validated physics-based models to describe influence of temperature, alloy composition, environment and component geometry (thickness) on mechanical and corrosion behavior of Ni and Fe-based alloys employed in molten salts/sCO 2 heat exchangers. This one-year project leveraged the extensive dataset on the creep\corrosion behavior of candidate materials generated at ORNL through past projects and input from current collaborations with industrial partners. Based on previous experience and the feedback provided by industry (Brayton Energy and Echogen), three candidate materials of interest, Ni-based alloys 740H, 282 and 625 and application-specific operating conditions (max. temperature of 730 °C and stress of 150 MPa) were identified for the heat exchanger. An extensive corrosion and creep dataset was assimilated for the relevant operating conditions and was supported by detailed characterization of about 100 metallographic cross-sections. The corrosion dataset consisted of scanning electron microscopy images (secondary electron and backscatter electron), measured concentration profiles of alloying elements using energy dispersive X-ray spectroscopy (EDS), widths of denuded zones (dissolution of strengthening phases) and depths of attack in molten KCl-MgCl 2 mixtures using image analyses. The creep dataset comprised of creep rupture data and creep strain curves (for 740H and 282). Coupled thermodynamic-kinetic microstructure-based models were employed to predict the stress-corrosion induced compositional and phase evolutions in the alloy during operation under the identified operating conditions. Reduced order models were developed from advanced physics-based models and were integrated in a user-friendly alloy selection tool. The corrosion model was able to predict the time to a critical Cr concentration at the oxide/alloy interface (chemical lifetime) within ±10% (1 standard deviation) of typical statistical variation in corrosion tests and EDS measurement errors (±0.5 wt%). The initial scope of the project was limited to predict creep rupture times (Larson-Miller parameter). Based on the input provided by industry, the mechanical lifetime of the heat exchanger is governed by accumulated creep strains (2%) rather than creep rupture. To be able to predict the times to specific creep strains, a more extensive creep model development was undertaken largely beyond the initial scope of the project. The continuum damage mechanics creep model was able to predict times to 2% creep strain, t 2% with an accuracy of ±500h. Ultimately, a screening protocol for SiC was generated to demonstrate the pathway for integration of one of the currently immature materials from a commercial adoption standpoint in the current material evaluation tool. The modeling tool developed here is accessible to the science community and stakeholders and lays the foundation for methods that will enable a rapid evaluation of optimum materials for CSP applications and reliable prediction of material degradation thereby considerably reducing operational costs, improving reliability and increasing overhaul intervals. However, the complete potential of such a tool to include a wider range of materials and test conditions can only be realized with a more concentrated combined experimental-characterization-computation effort.

14 SOLAR ENERGY↗
DOE OSTI2025

Parallel Programming in MCNP6

Monte Carlo N-Particle (MCNP)1 is a general-purpose Monte Carlo particle transport code developed by Los Alamos National Laboratory (LANL). To efficiently handle long simulations, MCNP version 6 (MCNP6) supports parallel execution using two primary programming models: • Shared-memory task-based threading using OpenMP (Open Multi-Processing), and • Distributed-memory calculations using MPI (Message Passing Interface). The OpenMP and MPI programming models enable MCNP6 to scale from desktop systems to high-performance computing (HPC) clusters, allowing users to run MCNP in one of three parallel modes: • OpenMP-only, • MPI-only, and • Hybrid (MPI + OpenMP). The choice of parallelization mode depends on the underlying computer architecture and the characteristics of the simulation problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A comprehensive guide to the physics and usage of PYTHIA 8.3

This manual describes the PYTHIA 8.3 event generator, the most recent version of an evolving physics tool used to answer fundamental questions in particle physics. The program is most often used to generate high-energy-physics collision "events", i.e. sets of particles produced in association with the collision of two incoming high-energy particles, but has several uses beyond that. The guiding philosophy is to produce and reproduce properties of experimentally obtained collisions as accurately as possible. The program includes a wide ranges of reactions within and beyond the Standard Model, and extending to heavy ion physics. Emphasis is put on phenomena where strong interactions play a major role. The manual contains both pedagogical and practical components. All included physics models are described in enough detail to allow the user to obtain a cursory overview of used assumptions and approximations, enabling an informed evaluation of the program output. A number of the most central algorithms are described in enough detail that the main results of the program can be reproduced independently, allowing further development of existing models or the addition of new ones. Finally, a chapter dedicated fully to the user is included towards the end, providing pedagogical examples of standard use cases, and a detailed description of a number of external interfaces. The program code, the online manual, and the latest version of this print manual can be found on the PYTHIA web page: https://www.pythia.org/

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

ReVise: A Human-AI Interface for Incremental Algorithmic Recourse

The recent adoption of artificial intelligence in socio-technical systems raises concerns about the black-box nature of the resulting decisions in fields such as hiring, finance, admissions, etc. If data subjects—such as job applicants, loan applicants, and students—receive an unfavorable outcome, they may be interested in algorithmic recourse, which involves updating certain features to yield a more favorable result when re-evaluated by algorithmic decision-making. Unfortunately, when individuals do not fully understand the incremental steps needed to change their circumstances, they risk following misguided paths that can lead to significant, long-term adverse consequences. Existing recourse approaches focus exclusively on the final recourse goal but neglect the possible incremental steps to reach the goal with real-life constraints, user preferences, and model artifacts. To address this gap, we formulate a visual analytic workflow for incremental recourse planning in collaboration with AI/ML experts and contribute an interactive visualization interface that helps data subjects efficiently navigate the recourse alternatives and make an informed decision. We also present one of the many usage scenarios, developed during exploratory feedback sessions with twelve graduate students using a real-world dataset, which demonstrates that our approach can be instrumental for data subjects in choosing a suitable recourse path.

algorithmic recourse↗
DOE OSTI2022

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Improved Distributed-memory Triangle Counting by Exploiting the Graph Structure

Graphs are ubiquitous in modeling complex systems and representing interactions between entities to uncover structural information of the domain. Traditionally, graph analytics workloads are challenging to efficiently scale (both strong and weak cases) on distributed memory due to the irregular memory-access driven nature (with little or no computations) of the methods. The structure of graphs and their relative distribution over the processing elements poses another level of complexity, making it difficult to attain sustainable scalability across platforms. In this paper, we discuss enhancements to TriC, a distributed-memory implementation of graph triangle counting using Message Passing Interface (MPI), which was featured in the 2020 Graph Challenge competition. We have made some incremental enhancements to TriC, primarily adopting a user-defined buffering strategy to overcome the startup problem for large graphs (by fixing the memory for intermediate data), and experimenting with probabilistic data structures such as bloom filter to improve the query response time for assessing edge existence, at the expense of increasing the overall false positive rate. These adjustments have led to a modest improvements in most cases, as compared to the previous version.

Graph Analytics, HPC↗
DOE OSTI2020

Serial2Parallel

In the era of machine learning, we often need to run the same code/script many times with little or no variations (e.g., performance evaluation, data preprocessing, data generation, hyperparameter tuning, etc.). It is not a problem when you just need to do that a few times, but when the number of repetitions becomes very large, it can be a daunting task. The code “Serial2Parallel” provides an easy way for users to be able to run many numbers of any serial code/scripts in a parallel manner across multiple nodes in an message passing interface (MPI) cluster. The code includes the server program that deals with task pool management and client program that processes task. The server gets the tasks ready and waits for clients' connections. The client code pulls tasks from the server and processes them. The client code will run in parallel.

Sangkeun, MattLee↗
DOE OSTI2022

Deployment Readiness Framework Subtask 1.1 (Literature Review)

Island and remote coastal communities face some of the most challenging environments for building, operating, and maintaining energy infrastructure, as well as the highest costs for electricity, fuels, and other essential energy sources. As sea-levels rise and storms become more intense and frequent, these communities and the energy infrastructure that supports coastal lives and livelihoods are also at increasing risk from natural hazards. To address these challenges, many coastal communities are envisioning energy solutions that will support the triple bottom line goals of the blue economy: economic growth, environmental sustainability, and social equity. Yet, island and remote coastal communities often face limited resources and capacity to tackle complex energy and coastal resilience issues. To support community-driven energy transitions in island and remote communities, and to better understand relationships between energy, community, and ecosystem resilience, the Department of Energy’s Water Power Technologies Office (WPTO) has initiated the development of a Deployment Readiness Framework (DRF). The objective of the work is to co-produce and test practical tools and approaches that assess the readiness of coastal communities for marine energy demonstration, deployment, and operation. The DRF aims to build on and support the Energy Transitions Initiative Partnership Program (ETIPP) and other community-oriented energy transition programs. This project is jointly led by Pacific Northwest National Laboratory (PNNL) and the National Renewable Energy Laboratory (NREL). The development of the DRF includes three main phases: 1) a learning phase involving stakeholder engagement and literature review to synthesize metrics of community readiness to advance through an energy transition and to understand the state of the research and practice of participatory science-policy processes in various sectors, 2) a design phase to define readiness approaches and tools that will be developed as part of the DRF, and 3) an implementation phase to create the applications and interfaces for WPTO and the national laboratories to interact with the DRF. All three phases include close collaboration with communities and end-users of the framework, first to identify gaps in the science and tools needed to achieve community-driven energy transition goals and second, to test and improve the framework iteratively. Through technical assistance programs like ETIPP and utilizing the completed DRF to understand the influencing factors which motivate or deter energy transitions, WPTO hopes to engage a number of near-term marine energy demonstration opportunities. Here we report on the results from the literature review (Subtask 1.1) to inform the stakeholder engagement (Subtask 1.2) and design phase (Task 2) of the project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

eDNAjoint: An R package for interpreting paired or semi‐paired environmental DNA and traditional survey data in a Bayesian framework

Abstract Environmental DNA (eDNA) sampling is increasingly used in surveys of species distribution as a potentially sensitive and efficient monitoring method. Yet access to modelling tools designed specifically for interpreting this new data type lags behind its ubiquity. While occupancy modelling software has dominated the analytical landscape for eDNA data analysis of single species, this type of model may not always be the most appropriate. The rate of eDNA detection often corresponds to species density, rather than just occupancy, and researchers often have access to observations from non‐genetic sampling methods at the same sites. To provide users access to a modelling framework designed to maximize the use of all available data, we developed an R package, eDNAjoint . The package provides an easy‐to‐use interface for fitting a ‘joint’ model that integrates data from paired or semi‐paired eDNA and traditional surveys in a Bayesian framework. The model can be used to estimate parameters like the probability of a false positive eDNA detection and mean catch rate at a site, and the package allows access to multiple model variations and Bayesian prior customization. Additional functionality can be used for model selection, summarising posteriors and comparing the relative sensitivities of the two survey methods. We demonstrate the use of eDNAjoint by fitting a variation of the model with site‐level covariates that scale the sensitivity of eDNA sampling relative to traditional sampling. The example workflow uses binary eDNA and seine count data for the endangered tidewater goby ( Eucyclogobius newberryi ) from a study by Schmelzle and Kinziger (2016). This use case includes a prior sensitivity analysis and an evaluation of the relationship between detection rates and environmental variables. eDNAjoint has the potential to greatly increase the range of users who will be able to rigorously analyse eDNA and traditional survey data in a Bayesian framework, understand if and how eDNA can improve monitoring practices, and gain confidence in the interpretability of eDNA data.

Keller, Abigail G. [Department of Environment Scie↗
DOE OSTI2020

Additive and Subtractive Manufacturing Augmented Reality Interface (ASMARI)

Industry 4.0 represents the next evolution of industrial technology. Some of the key characteristics of Industry 4.0 include augmented reality and additive manufacturing. In support of this evolution, researchers at Oak Ridge National Lab created a prototype augmented reality (AR) interface, ASMARI. This prototype acts as a common interface for both industrial additive and subtractive machines. Additionally, in the changing industrial workspace of Industry 4.0, the role of humans will also change. This interface focuses on increasing productivity and situational awareness, while providing new interaction modalities for interacting with hardware. The prototype was also evaluated by multiple users who provided positive feedback on the system. Ultimately, the prototype represents a first step towards significant integration between augmented reality and additive manufacturing.

Borish, Michael↗
DOE OSTI2022

WATTS: Workflow and template toolkit for simulation

Modeling and simulation in many science and engineering domains often involves the execution and/or iteration of a sequence of applications, with data transfer between applications typically required. These applications often do not have a formal application programming interface (API). Instead, executing an application requires first writing a text-based input file, the format of which is typically defined in a user’s manual. While text-based input files are suitable for simple one-off calculations, they can become cumbersome if a user wants to execute the applications multiple times and systematically vary input parameters, especially when a complex workflow is involved. In this case, they must resort to either manually making changes in the input file or developing their own script that modifies the input file and executes the application. Depending on the format of the input file, writing such a script can be a non-trivial and error-prone task.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Chemist: A Domain-Specific Language by Chemists for Chemists

Managing the complexity of quantum chemistry (QC) software is key to ensuring it remains accessible, maintainable, and reusable. Noticeably missing from the QC ecosystem are modules targeting bottleneck routines. Here we argue that this is likely due to the difficulty in defining interfaces for such modules. To that end, we introduce the open-source, publicly available Chemist library https://github.com/NWChemEx/Chemist. Chemist is a domain-specific language targeting the QC domain. Chemist has been developed focusing on performance and user-friendliness. Using Chemist, QC tasks are defined using familiar domain concepts such as molecules, wave functions, and operators. The domain objects are hierarchical to ensure a systematic encapsulation of information. Key features of Chemist include: extensibility, the ability to alias existing data, and the ability to succinctly define many common QC tasks. The usefulness of Chemist is demonstrated by discussing the interface of NWChemEx’s Fock build module and by showcasing a proof-of-concept self-consistent field algorithm containing uncertainty propagation.

Algorithms↗
DOE OSTI2020

Obtain3D_open

This computer code uses the concept of the parallax to compute the x, y and z coordinates of points found using transmission electron microscopy (TEM), or any transmission imaging technique, using two images, each taken at a different perspective of the region containing the points. Points correspond, but are not limited, to the center of cavities or precipitates, positions of irradiation black dot damage, positions along a dislocation line, or positions along where an interface meets a free surface. Features can include dislocations, interfaces, cavities, precipitates, inclusions etc. The x, y and z coordinates of the points are output in a text file. The code also allows the user to visualize the features containing the points in three dimensions.

Eftink, Benjamin↗
DOE OSTI2020

Status and Availability of OPTD, the Out-of-Pile Transient Database

The DOE Advanced Reactor Technology program has supported knowledge preservation efforts to recover and preserve fuel data from the US sodium cooled fast reactor (SFR) program. Databases have been established containing experimental data generated during the Integral Fast Reactor program (from in-pile experiments at EBR-II, FFTF, and TREAT) and during related outof-pile examinations of EBR-II-irradiated fuels. The information in these databases is essential to support further development and licensing activities for advanced fast reactor designs. OPTD, the Out-of-Pile Transient Database, is an organized, searchable archive of records describing out-ofpile furnace transient tests conducted on metallic fuels. It includes records of over 150 tests on irradiated fuel pins conducted in furnace apparatuses constructed in the Alpha-Gamma Hot Cell Facility at ANL. This report presents the content, functions, and accessibility of the Out-of-Pile Transient Database (OPTD). It describes the information presently available in the database, the web interface created to provide access to this information, the activities undertaken to build OPTD, and the enabling of online access to the database for DOE users. Plans for FY2021 and beyond are also included.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Improving Frequency Stability and Minimizing Load Shedding Events by Adopting Grid-Scale Energy Storage with Grid Forming Inverters

The upward adoption trend of renewable generation not only means cleaner energy integrated into modern power grids, but also that most new generation sources are based on front-end inverter bridges, used as interfaces to most wind generation and all the solar PV. It is well known that due to their power electronics-based construction rather than rotational shafts, these sources do not provide inertia inherently, nor substantial amounts of short-circuit currents. However, stable energy such as what can be stored in energy storage systems, although interfaced via inverters, can be controlled to respond to system disturbances in a manner that emulates inertial behavior. This paper focuses on the application of such energy storage systems to augment inertia in the island of Puerto Rico. To do so, a user defined inverter model that contains grid forming capabilities and fast frequency response is modeled and integrated into the real transmission system in power flow and dynamics software. Energy storage is then connected to two selected areas so that it not only provides frequency regulation to avoid widespread load shedding events, but also other tangible benefits. The simulated cases suggest that even relatively small energy storage systems can avert load shedding events if adequately placed in the transmission network.

Grid-forming inverters, IBR, Inertia↗