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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Flux in a 1D-Reactor Cell by Response Matrix

Legacy computational reactor physics software tools and protocols currently used in support of the Advanced Test Reactor (ATR) core fuel management and safety assurance, and to some extent, experiment management, are inconsistent with the state of modern nuclear engineering practice. Thus, they are difficult, if not impossible, to verify and validate (V and V) according to modern standards. Furthermore, the legacy staff knowledge required for effective application of their application and protocols from the 1960's and 1970's is rapidly being lost due to staff turnover and retirements. In late 2009, the Idaho National Laboratory (INL) initiated a focused effort, the ATR Core Modeling Update Project, to address this situation through the introduction of modern high-fidelity transport theory based computational software and models to replace the legacy methods, with appropriate (V and V) protocols according to applicable national standards. The new computational tools include: - The 2-dimensional HELIOS deterministic transport code for integrated ATR core fuel and experiment management and Core Safety Analysis Package (CSAP) physics data generation. The MCNP5 3-dimensional stochastic simulation (Monte Carlo) code for verification and validation applications and for specialized ATR core analysis along with its longstanding traditional role in experiment support - The 2-dimensional deterministic NEWT transport code and the 3-dimensional KENO6 stochastic simulation code, with their SCALE-based support infrastructure for use in V and V applications and as supporting modules for sensitivity-uncertainty analysis via the TSUNAMI system. The ATTILA 3-dimensional discrete-ordinates transport code for specialized experiment support and possibly additional applications. Regardless of application, every neutron transport code, new or legacy, requires verification. The aim of this presentation is to provide a neutron transport benchmark for a simple 1D-reactor cell in plane geometry. The benchmark finds use as a standard of comparison for the codes listed above intended for the ATR upgrade. The method developed here is in contrast to the finite Fourier transform solution found in Ref. 1, which is limited to isotropic scattering and particularly difficult to numerically implement unless the total cross section is constant over the cell.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Large Scale Screening of Low Cost Ferritic Steel Designs For Advanced Ultra Supercritical Boiler Using First Principles Methods

Advanced Ultra Supercritical Boiler (AUSC) requires materials that can operate in corrosive environment at temperature and pressure as high as 760°C (or 1400°F) and 5000psi, respectively, while at the same time maintain good ductility at low temperature. We develop automated simulation software tools to enable fast large scale screening studies of candidate designs. While direct evaluation of creep rupture strength and ductility are currently not feasible, properties such as energy, elastic constants, surface energy, interface energy, and stack fault energy can be used to assess their relative ductility and creeping strength. We implemented software to automate the complex calculations to minimize human inputs in the tedious screening studies which involve model structures generation, settings for first principles calculations, results analysis and reporting. The software developed in the project and library of computed mechanical properties of phases found in ferritic steels, many are complex solid solutions estimated for the first time, will certainly help the development of low cost ferritic steel for AUSC.

36 MATERIALS SCIENCE↗
DOE OSTI2024

RetroTide v1.0

RetroTide is a retrobiosynthesis software tool, designed to guide the design of biological pathways to make valuable small molecules. It takes as input a desired small molecule chemical structure, and outputs a design for a polyketide synthase enzyme (PKS) that has the closest possible chemical structure, as accessible by PKS chemistry. It is developed as a Python software library, and internally performs a search of the PKS design space, while simulating the chemicals produced by each design.

Backman, Tyler↗
DOE OSTI2014

Advanced Test Reactor Core Modeling Update Project: Annual Report for Fiscal Year 2014

Legacy computational reactor physics software tools and protocols currently used for support of Advanced Test Reactor (ATR) core fuel management and safety assurance, and to some extent, experiment management, are inconsistent with the state of modern nuclear engineering practice, and are difficult, if not impossible, to verify and validate (V&V) according to modern standards. Furthermore, the legacy staff knowledge required for effective application of these tools and protocols from the 1960s and 1970s is rapidly being lost due to staff turnover and retirements. In late 2009, the Idaho National Laboratory (INL) initiated a focused effort, the ATR Core Modeling Update Project, to address this situation through the introduction of modern high-fidelity transport theory based computational software and models to replace the legacy methods, with appropriate verification and validation (V&V) protocols according to applicable national standards. The project has now completed its fifth, and last, full year of development activity, and has entered an accelerated deployment phase that is expected to run through 2015.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Economic and embodied energy analysis of integrated circuit manufacturing processes

Integrated circuits (ICs) are the fundamental microelectronic building blocks of typical information and communication technology (ICT) devices such as laptops and smartphone. With the emergence of faster and cheaper low-power ICs for the growing ICT market, there is a limited information on their manufacturing energy and economic impacts owing to the lack of recurrent upgradation of proprietary IC manufacturing process data. In this work, economic and life cycle energy assessments (LCAs) of IC manufacturing and assembly processes were conducted using the latest bill of materials (BOM) manufacturing data in a state-of-the-art IC manufacturing cost software tool developed by IC Knowledge, LLC. IC manufacturing cost was estimated to be $\$$1.00-$\$$5.00/cm 2 ; the high-end cost represents the most advanced 3D NAND IC technology with the Wafer Level Chip Scale Package cost of $4/cm 2 . Total cumulative energy demand (CED) estimates of IC manufacturing using the OpenLCA software ranged from 9 to 38 MJ/cm 2 or 56–235 BJ/month with the largest share (~ 75%) from on-site energy. The IC manufacturing CED is projected to increase with the progress in IC technology node, which has increased by more than two times for technology node evolution from 110 to 14 nm. Furthermore, the representative detailed BOM data were considered to reduce the CED uncertainties of the estimated standard deviation of 35%- 42%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Interactive visualization of multi-data-set Rietveld analyses using Cinema:Debye-Scherrer [nteractive Visualization of Multi-Dataset Rietveld Analyses using Cinema:Debye-Scherrer]

A tool named Cinema:Debye-Scherrer to visualize the results of a series of Rietveld analyses is presented. The multi-axis visualization of the high-dimensional data sets resulting from powder diffraction analyses allows identification of analysis problems, prediction of suitable starting values, identification of gaps in the experimental parameter space and acceleration of scientific insight from the experimental data. The tool is demonstrated with analysis results from 59 U–Nb alloy samples with different compositions, annealing times and annealing temperatures as well as with a high-temperature study of the crystal structure of CsPbBr 3 . A script to extract parameters from a series of Rietveld analyses employing the widely used GSAS Rietveld software is also described. Finally, both software tools are available for download.

36 MATERIALS SCIENCE↗
DOE OSTI2013

JAva GUi for Applied Research (JAGUAR) v 3.0

JAGUAR is a Java software tool for automatically rendering a graphical user interface (GUI) from a structured input specification. It is designed as a plug-in to the Eclipse workbench to enable users to create, edit, and externally execute analysis application input decks and then view the results. JAGUAR serves as a GUI for Sandia's DAKOTA software toolkit for optimization and uncertainty quantification. It will include problem (input deck)set-up, option specification, analysis execution, and results visualization. Through the use of wizards, templates, and views, JAGUAR helps uses navigate the complexity of DAKOTA's complete input specification. JAGUAR is implemented in Java, leveraging Eclipse extension points and Eclipse user interface. JAGUAR parses a DAKOTA NIDR input specification and presents the user with linked graphical and plain text representations of problem set-up and option specification for DAKOTA studies. After the data has been input by the user, JAGUAR generates one or more input files for DAKOTA, executes DAKOTA, and captures and interprets the results

Chan, Ethan↗
DOE OSTI2018

pnnl/SHAD

Scalable High-performance Algorithms and Data-structures. Scalable High-performance Algorithms and Data-structures (SHAD) is an application programming interface based on a generic software library. It has a modular design that enables reuse of modules. The core of this software tool set is built on an Abstract Runtime interface and it's library includes the common data structures such as array, vector, map and set. It is designed to accommodate significant amount of data which can be accessed in massively parallel environments, and used as building blocks for SHAD extensions, i.e. higher level software libraries.

Castellana, Vito↗
DOE OSTI2023

GNATFinder

SAND2023-05510O GNATFinder is a software tool for extracting graphical neural activity threads (GNATs) from spiking neural networks. GNATFinder efficiently extracts GNATs from spiking neural network data. A GNAT is a graph that represents the causal relationships between individual spikes in a spiking network using a combination of the network connectivity structure and the timing of individual spikes. The software allows for identifying similar, repeating threads that often reappear in a dataset. Using quadtree data structures to recursively subdivide the time interval over which spikes were produced by the spiking network, GNATFinder allows for efficient pairwise comparisons of spike times to determine the degree of causal relatedness among all pairs of spikes in a dataset. 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.

SciDAC↗
DOE OSTI2024

Introduction to LANMAS and LAMCAS, Course #50061 [Slides]

This course is designed to offer a detailed introduction to the LAMCAS program, and the software tools used to support the Nuclear Material Control and Accountability (NMC&A) mission. The course covers the importance of NMC&A in LANL's operations, as well as its significance on a national and global scale. Completion of this course is required before an employee can access the inquiry features of the LAMCAS software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Flux in a 1D-Reactor Cell by Response Matrix

Legacy computational reactor physics software tools and protocols currently used for support of the Advanced Test Reactor (ATR) core fuel management and safety assurance, and to some extent, experiment management, are inconsistent with the state of modern nuclear engineering practice, and are difficult, if not impossible, to verify and validate (V&V) according to modern standards. Furthermore, the legacy staff knowledge required for effective application of these tools and protocols from the 1960s and 1970s is rapidly being lost due to staff turnover and retirements. Thus in late 2009, the Idaho National Laboratory (INL) initiated a focused effort, the ATR Core Modeling Update Project, to address this situation through the introduction of modern high-fidelity transport theory based computational software and models to replace the legacy methods, with appropriate (V&V) protocols according to applicable national standards.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

An Open-Source Tool for Automated Power Grid Stress Level Prediction at Balancing Authorities

The behavior of modern power systems becomes more stochastic and dynamic, due to the increased penetration of variable generation, demand response, new power market structure, extreme weather conditions, contingencies, and unexpected events. It is critically important to predict potential system operational issues so that grid planners and operators can take preventive actions to mitigate the impact, e.g., lack of operational reserves. In this paper, an innovative software tool is presented to assist power grid operators in a balancing authority (BA) to predict the grid stress level over the next operating day. It periodically collects necessary information from public domain such as weather forecasts, electricity demand, and automatically estimates the stress levels on a daily basis. Advanced Neural Network and regression tree algorithms are developed as the prediction engines to achieve this goal. The tool has been tested on a few key balancing authorities that successfully predicates the growing system peak load and increased stress levels under extreme heat waves in the United States of America.

Berscheid, Alan P.↗
DOE OSTI2018

Assessment of the Area of Review and Leakage Impact for Site 7 using the NRAP-IAM-CCS Tool, Northern Michigan Basin-CarbonSAFE Phase 1 Pre-Feasibility Study

U.S. Environmental Protection Agency’s (EPA’s) Class VI regulations require owners or operators of carbon storage projects to determine an Area of Review (AoR) representative of project risk to underground sources of drinking water (USDWs). The AoR is an estimate of the project footprint and is used to develop monitoring plans to ensure protection of USDWs. In this syudy, the NRAP-IAM-CS software tool was applied to estimate the AoR and the leakage potential of legacy wells located within the AoR to impact groundwater quality at a carbon storage screening site for the NMB-CS, Phase 1 project. The NRAP-IAM-CS is a science-based toolset developed by the U.S. Department of Energy for quantitative risk assessment of geologic sequestration of carbon dioxide (CO 2 ) (Pawar et al., 2016). The toolset adopts a stochastic approach in which predictions include site uncertainties using storage reservoir, leakage scenario, and shallow groundwater impact reduced order models (ROMs). Risk-based analysis done using the NRAP-IAM-CS yielded an AoR that was comparable to estimates defined by the critical pressure needed move fluid from the reservoir to the overlying USDW through an open wellbore. The risk-based AoR was slightly smaller than that based on the critical pressure (234 km 2 compared to 269 km 2 ), because small fluxes did not impact groundwater quality. Leakage from two legacy wells located within the AoR should not impact groundwater quality over the 30-year injection period. Legacy Well 1 penetrates the simulated CO 2 plume and would require a permeability of 5 x 10 -12 m 2 (~5 Darcy) to impact groundwater quality after about 20 years of injection. Legacy Well 2 falls outside of the CO 2 plume footprint, where reservoir pressures are too small to generate large enough leakage flux to change groundwater quality even with well permeabilities as high as 5 x 10 -11 m 2 (~50 Darcy). This work represents one of the first applications of the NRAP toolset for the screening of potential CO 2 storage sites. The toolset provides a risk-based method of evaluating the AoR and the impact of CO 2 or brine leakage through legacy wells. The following recommendations will strengthen the use of probabilistic assessments for site selection and permitting of Class VI CO 2 injection wells.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

What's in a Name? Developing a Standardized Taxonomy for HVAC System Faults

Faults occurring in heating, ventilation and air-conditioning (HVAC) systems have significantly negative impacts on building energy consumption, occupant comfort, and indoor air quality. In the past thirty years, extensive research has been conducted on fault detection and diagnostics (FDD) methods, and there are now dozens of commercially available FDD software tools. Growing adoption of FDD tools has the potential to generate a massive and useful data set on fault characteristics. However, the lack of a unifying taxonomy is a significant barrier to efficient analysis and evaluation of FDD outputs. Therefore, there is a strong need to develop a robust taxonomy which can better represent and interpret FDD output data. This paper documents the development of a unifying taxonomy for HVAC system faults in commercial buildings, with initial focus on air handling units, variable air volume terminal units, and roof top unit systems. The developed fault taxonomy employs both a physical hierarchy of HVAC equipment and a cause-effect relationship model as tools to better understand and support root cause analysis for HVAC faults. A variable air volume terminal unit is used as an example to demonstrate the application of the developed fault taxonomy. The taxonomy has short-term application in a major U.S. study on fault prevalence, and promises longer term benefits to FDD software developers and building operators by creating a foundation for improved approaches to identifying and resolving HVAC faults.

Chen, Yimin↗
DOE OSTI2017

The International Database of Efficient Appliances (IDEA): A new tool to support appliance energy-efficiency deployment

Appliance energy-efficiency programs are a central component of many countries’ energy-policy portfolios. A major barrier to optimal implementation of these programs is lack of data to determine market baselines, assess the potential for cost-effective energy savings, and track markets over time to evaluate and verify program impacts. To address this gap, we have developed the International Database of Efficient Appliances (IDEA), a suite of software tools that automatically gathers data that is currently dispersed across various online sources and compiles it into a unified repository of information on efficiency, price, and features for a diversity of appliances and devices in markets around the world. In this article we describe the framework and functionality of IDEA, and we demonstrate its power as a resource for research and policy development related to appliance energy efficiency. Using IDEA data for refrigerators in China and India, we assess the potential for cost-effective energy savings within each market by computing robust indicators that can also be easily compared across different appliances and markets. We find that significant cost-effective savings are available on both markets. We discuss implications for the development of future energy-efficiency deployment programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Locust: C++ software for simulation of RF detection

The Locust simulation package is the new C++ software tool developed to simulate the measurement of time-varying electromagnetic fields using RF detection techniques. Modularity and flexibility allow for arbitrary input signals, while concurrently supporting tight integration with physics-based simulations as input. External signals driven by the Kassiopeia particle tracking package are discussed, demonstrating conditional feedback between Locust and Kassiopeia during software execution. An application of the simulation to the Project 8 experiment is described. Locust is publicly available at https://github.com/project8/locust_mc

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

High-Resolution Mass Spectrometry Quantification: Impact of Differences in Data Processing of Centroid and Continuum Data

High-resolution mass spectrometry (HRMS) in full scan mode acquires all ions present in the sample of interest offering a lot of qualitative information. This, in combination with the improved performance of the new generation HRMS systems, triggers more (bio) analysts to switch from triple quad MS systems to HRMS for quantitative analysis. Quantitative processing of HRMS data is performed based on narrow mass extraction windows rather than on nominal mass product ion chromatograms (SRM or MRM). Optimal processing of HRMS data requires different considerations and software tools and can have an impact on data processing and final results. The selection of centroid versus continuum/profile data for processing, selection of the optimal narrow mass extraction window, using theoretical versus measured accurate mass for the extraction of the ion chromatograms as well as differences in calculations and data handling residing in the different vendor software packages are tackled in the presented manuscript. These differences are illustrated on HRMS data acquired for the same plasma samples on three different platforms, i.e., a Sciex QToF, a Waters QToF, and a Thermo Orbitrap system, and processed in four different software packages, i.e., Sciex Analyst® TF, Waters Masslynx, Waters Unifi, and Thermo Xcalibur. The impact of these differences on quantitative HRMS performance was evaluated on calibration curves of eight small molecule compounds in plasma using four different ways of processing. Simple guidelines are provided for the selection of an optimal mass extraction window for continuum and centroided data. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗