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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Vadose Zone Flow and Transport Parameters Data Package for the Hanford Site Composite Analysis and Cumulative Impact Evaluation

This report provides a description of the basis for the development and implementation of a conceptual model for vadose zone flow and transport for the composite analysis (CA) groundwater pathway analysis and the cumulative impact evaluation (CIE). The parameterization for a numerical model is intimately linked to the conceptual model framework. The report describes the basis for the selection of hydraulic and transport parameters for the hydrostratigraphic units (HSUs) identified in the 200 East and 200 West Areas. Whenever data are sparse or unavailable, surrogate hydraulic properties are chosen based on samples collected within the 200 Areas and nearby locations that are representative of sediments characteristic of the HSUs identified elsewhere.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

National Opacity Program: Analysis of Opacity-relevant X-ray Emission Spectra (Milestone Report ID 7121)

We have produced high energy density iron plasmas at temperatures above 1 keV and electron densities exceeding 1023 cm -3 (~ 1 g/cm 3 ) using the Orion laser at the Atomic Weapons Establishment. These plasmas were created by irradiating 50 µm diameter layered targets with frequency doubled (λ = 527 nm), 1 ps laser pulses focused to a 100 µm diameter producing an irradiance of ~ 2 x 10 18 W/cm 2 . The buried layer targets consist of 160 nm iron sulfide (FeS), 60 nm potassium chloride (KCl), and 15 nm carbon. The combined layers are tamped on both sides with 3 µm of parylene-N. The x-ray emission from the plasma was measured using two time-resolved, and four time-integrated Bragg crystal spectrometers, as well as one time-integrated imaging system. One time-resolved x-ray spectrometer measured emission from L-shell transitions in highly charged iron, the other from K-shell transitions in helium-like S 14+ and hydrogen-like S 15+ . The time-integrated spectrometers are intensity-calibrated and measured emission from K-shell transitions in sulfur, potassium, chlorine, and both K-shell and L-shell transitions in iron. The density and temperature of the plasma were determined by modeling the x-ray spectra using different spectral and hydrodynamic modeling packages. A brief overview of the uncertainties associated with the measurements and models are presented. We also give an overview of our 1-D HYDRA-DCA radiation-hydrodynamics model and improvements for future work. Our results aid in assessing experimental uncertainties associated with plasma uniformity and with x-ray emission employed as diagnostics in opacity experiments at temperatures and densities not achievable elsewhere and represent a significant step in creating and diagnosing plasmas near LTE. These results are summarized as part of the completion requirements for milestone 7121

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A New Infrared Criterion for Selecting Active Galactic Nuclei to Lower Luminosities

We present a spectroscopic and photometric analysis of a sample of 416,288 galaxies from the Sloan Digital Sky Survey (SDSS) matched to mid-infrared (mid-IR) data from the Wide-field Infrared Survey Explorer (WISE). By using a new spectroscopic fitting package, GELATO (Galaxy/AGN Emission Line Analysis TOol), we are able to retrieve emission line fluxes and uncertainties for SDSS spectra and robustly determine the presence of broad lines and outflowing components, enabling us to investigate WISE color space as a function of optical spectroscopic properties. In addition, we pursue spectral energy distribution template fitting to assess the relative active galactic nucleus (AGN) contribution and nuclear obscuration to compare to existing mid-IR selection criteria with WISE. We present a selection criterion in mid-IR color space to select AGNs with an ~80% accuracy and a completeness of ~16%. This is the first mid-IR color selection defined by solely using the distribution of Type I and Type II optical spectroscopic AGNs in WISE mid-IR color space. Our selection is an improvement of ~50% in the completeness of targeting spectroscopic AGNs with WISE down to an SDSS r < 17.77 mag. In addition, our new criterion targets a less-luminous population of AGNs, with on average lower [O ιιι] luminosities by~30% ( > 0.1 dex) compared to typical WISE color–color selections. With upcoming large photometric surveys without corresponding spectroscopy, our method presents a way to select larger populations of AGNs at lower AGN luminosities and higher nuclear obscuration levels than traditional mid-IR color selections.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Polyolefin Innovations Toward Circularity and Sustainable Alternatives

The unprecedented growth and socioeconomic impacts of polyolefins clearly outline a major success story in the world of polymer science. Polyolefins revolutionizes industries such as health care, construction, and food packaging. Despite the benefits of polyolefins, there is a rising concern for the environment due to high production volume (i.e., fossil fuel consumption), often short usage time, and problems related to waste management and accumulation in the natural environment. Creating a circular economy for polyolefins through effective recycling technologies has the potential to decrease the environmental impact of these materials. This perspective discusses polyolefins and their impact, existing and emerging recycling/upcycling solutions, and recycle-by-design alternatives that are challenging the status quo.

circular economy↗
DOE OSTI2024

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Compressed multistate pair-density functional theory (CMS-PDFT) is a multistate version of multiconfiguration pair-density functional theory that can capture the correct topology of coupled potential energy surfaces (PESs) around conical intersections. Here, in this work, we develop interstate coupling vectors (ISCs) for CMS-PDFT in the OpenMolcas and PySCF/mrh electronic structure packages. Yet, the main focus of this work is using ISCs to calculate minimum-energy conical intersections (MECIs) by CMS-PDFT. This is performed using the projected constrained optimization method in OpenMolcas, which uses ISCs to restrain the iterations to the conical intersection seam. We optimize the S 1 /S 0 MECIs for ethylene, butadiene, and benzene and show that CMS-PDFT gives smooth PESs in the vicinities of the MECIs. Furthermore, the CMS-PDFT MECIs are in good agreement with the MECI calculated by the more expensive XMS-CASPT2 method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

AC to AC Solid State Transformer with Bidirectional Switches

This report details the work of the 3-year project for the AC-to-AC Solid State Transformer with Bidirectional Switches project devoted to developing and demonstrated a Type I Solid State Transformer. This report details the design, fabrication, and evaluation of both three-phase and single-phase versions of this solid state transformer operating as a single module, modules in parallel, and modules in cascade. Additionally, this report details the fabrication and evaluation of custom Silicon Carbide bidirectional switches to enable this topology with a comparison between monolithically integrated bidirectional switches as well as co-packaged back-to-back unidirectional devices. Finally, results for custom-fabricated Fe 4 N/ferrite laminated toroidal cores for high frequency transformers are present.

42 ENGINEERING↗
DOE OSTI2019

Interpretation of proton radiography experiments of hohlraums with three-dimensional simulations

Proton radiography experiments of laser-irradiated hohlraums performed at the OMEGA laser facility are analyzed using three-dimensional (3D) hydrodynamic simulations coupled to a proton trajectography package. Experiments with three different laser irradiation patterns were performed, and each produced a distinct proton image. By comparing these results with synthetic proton images obtained by sending protons through plasma profiles in the hohlraum obtained from 3D radiation hydrodynamic simulations, it is found that the simulated images agree favorably with the experimental images when electric fields, due to the electron pressure gradients that arise from 3D structures occurring during plasma expansion, are included. These comparisons provide quantitative estimates of the electric field present inside the hohlraums

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Manuscript Workflows from and Processed Organic Matter Composition of Experimentally Burned Open Air and Muffle Furnace Vegetation Chars across Differing Burn Severity and Feedstock Types from Pacific Northwest, USA (v3)

This dataset includes processed organic matter chemistry data from an experimental study designed to compare how the chemical composition of organic matter changes across different burn conditions and vegetation materials representative of major land cover types of the Pacific Northwest, USA. Chars were created in a closed muffle furnace or on an open burn table from four different feedstock species representing vegetation commonly impacted by fire regimes across the Pacific Northwest, USA. Source data and associated metadata (including methods and geospatial information) can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1894135 (Grieger et al. 2022). This dataset provides processing scripts and processed data for both solid and dissolved phase organic matter characterization data from experimentally generated chars. These processed data can be used to compare how different burn conditions may influence resultant organic matter chemistry and help further our understanding of potential biogeochemical impacts on river corridors post-fire. The processed data were subsequently analyzed; and the results and ecological implications of the findings were published in peer-reviewed manuscripts. The scripts and workflows used to develop the manuscripts are also included in this data package.This data package was originally published June 2024. It was updated September 2024 (new and modified files) and in January 2025 (modified files). See the change history section in the readme for more details.This dataset is comprised of one data package readme, one data dictionary (dd), one file level metadata (flmd), and folders containing (A) processed data; (B) general processing scripts; and (C) additional folders with specific manuscript analysis scripts and processed data. Step-by-step instructions to assist the user in recreating the workflow used to generate the results in the manuscripts is also provided. The processed data folder includes (1) a folder of processed Parallel Factor Analysis (PARAFAC) and spectra indices outputs from excitation emissions matrix (EEM) fluorescence and absorbance data; (2) a folder of processed solid state carbon-13 (13-C NMR) integrals; (3) folder of high resolution characterization of organic matter via 21 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory) processed data outputs from Formultitude (https://github.com/PNNL-Comp-Mass-Spec/Formultitude), blank corrections and data aggregation, and calculated molecular indices. All files are .pdf, .csv, .html, .Rmd, .R, or .RData.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

SciPy 1.0: fundamental algorithms for scientific computing in Python

SciPy is an open-source scientific computing library for the Python programming language. Since its initial release in 2001, SciPy has become a de facto standard for leveraging scientific algorithms in Python, with over 600 unique code contributors, thousands of dependent packages, over 100,000 dependent repositories and millions of downloads per year. In this work, we provide an overview of the capabilities and development practices of SciPy 1.0 and highlight some recent technical developments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Sensor Placement Optimization Software Applied to Site-Scale Methane-Emissions Monitoring

Advances in sensor technology have increased our ability to monitor a wide range of environments. However, even as the cost of sensors decline, only a limited number of sensors can be installed at any given site. The physical placement of sensors, along with the sensor technology and operating conditions, can have a large impact on our ability to adequately monitor environmental change. This paper introduces a new open-source Python package, called Chama, that determines optimal sensor placement and technology to improve a sensor network’s detection capabilities. Additionally, the methods are demonstrated using site-specific methane emission scenarios that capture uncertainty in wind conditions and emission characteristics. Mixed-integer linear programming formulations are used to determine sensor locations and detection thresholds that maximize detection of the emission scenarios. The optimized sensor networks consistently increase the ability to detect leaks, as compared to sensors placed near each potential emission source or along the perimeter of the site.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in Chem. Mater., 34, 6702 (2022). The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio Simulation Package. Our database contains 2681 S K-edge XAS spectra for 66 crystalline and glassy structure models, making it the largest collection of first-principles computational XAS spectra for glass/ceramic lithium thiophosphates to date. This database can be used to correlate S spectral features with distinct S species based on their local coordination and short-range ordering in sulfide-based solid electrolytes. The data is openly distributed via the Materials Cloud, allowing researchers to access it for free and use it for further analysis, such as spectral fingerprinting, matching with experiments, and developing machine learning models.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

The implementation of the GPU support in DFTB+, as described in Sec. III C of the original publication,1 was developed based on a previous unpublished implementation by Jacek Jakowski. In order to acknowledge his work on this first implementation, the authors of the original publication wish to include J. Jakowski as co-author. The scientific content of the original publication is not affected.

42 ENGINEERING↗
DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗
DOE OSTI2019

Repair of Cracks and Spalls within the Concrete Façade Covering the Runit Island Waste Containment Structure (V.2.0)

The concrete repair shall be performed using a combination of pre-packaged cement-based mortar (Structural Concrete® V/O) supplied by Five Star Products, Inc., and CRACKBOND® products from Adhesive Technology Corp., Pompano Beach, Florida. Five Star Structural Concrete® V/O is a high strength, rapid setting, one component, permanent concrete repair material used primarily for vertical and overhead structural repairs. The material produces a repair which is dimensionally stable, develops an integral bond to existing concrete, and restores structural integrity within hours of placement (Five Star DESIGN-A-SPEC™ Guidelines). The CRACKBOND® family of products are two component, high strength structural epoxy formulations specifically designed to repair cracks in concrete.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Dataset for 'Ombadi et al. (2023). A warming-induced reduction in snow fraction amplifies rainfall extremes, Nature'

This package contains the main codes, sample input data and main result files to reproduce the analysis and results presented in the article: “Ombadi et al. (2023), A warming-induced reduction in snow fraction amplifies rainfall extremes, Nature”. The folder consists of the following: (1) “Raw data”: a folder that contains sample input data which is used in some of the codes for demonstration purposes. It also contains data that was not pre-processed such as Elevation data; (2) “Results”: this folder contains files of the main results presented in the paper including: “Annual-Max-Series”, “Change-rainfall-extremes”, “Change-snow-fraction”, “Warming levels_By scenario_model_year” and “Masks”. Description of these folders is detailed in the "Readme.rtf" file; (3) Python jupyter notebooks (Extract_Annual Max Series (AMS).ipynb, Elevation-dependent amplification of rainfall extremes.ipynb, Sensitivity_to_global_warming.ipynb) demonstrate the main steps of analysis. Further description of those notebooks is provided in the "Readme.rtf" file; (4) R code for extreme value analysis (Extreme_Value_Analysis.R). The sample and pre-processed dataset in "Raw data" is obtained from publicly available repositories of CMIP6 and ERA5 datasets; see Methods for more detail. This research was supported by Office of Science, Office of Biological and Environmental Research of the US Department of Energy under contract no. DE-AC02-05CH11231 for the CASCADE Scientific Focus (funded by the Regional and Global Model Analysis Program area within the Earth and Environmental Systems Modeling Program) and the iNAIADS Early Career Research Project (funded by the Environmental Systems Science program).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evaluation of Potential Impacts of Free Chlorine during Washing of Fresh-Cut Leafy Greens on Escherichia coli O157:H7 Cross-Contamination and Risk of Illness

Addition of chlorine-based antimicrobial substances to fresh-cut leafy green wash water is done to minimize microbial cross-contamination during processing. We developed the FDA Leafy Green Risk Assessment Model (FDA-LGRAM) to quantify the impact of free chlorine concentration in wash water during fresh-cut lettuce processing on the extent of water-mediated cross-contamination between shredded lettuce and the associated risk of illness due to exposure to Escherichia coli O157:H7. At different contamination prevalence and levels of E. coli O157:H7 on incoming lettuce heads, the model compared the predicted prevalence of contaminated fresh-cut lettuce packages and the risk of illness per serving between: (1) a scenario where fresh-cut lettuce was packaged without washing; and (2) scenarios involving washing fresh-cut lettuce with different levels of free chlorine (0 ppm, 5 ppm, 10 ppm, 15 ppm, and 20 ppm) prior to packaging. Our results indicate that the free chlorine level in wash water has a substantial impact on the predicted prevalence of contaminated fresh-cut lettuce packages and the risk of illness associated with E. coli O157:H7 in fresh-cut lettuce. Results showed that the required level of free chlorine that can minimize water-mediated cross-contamination and reduce the corresponding risk of illness depended on contamination prevalence and levels of E. coli O157:H7 on incoming lettuce heads. Our model also indicated that the pathogen inactivation rate in wash water via free chlorine was a key model parameter that had a significant impact on the extent of cross-contamination during washing and the predicted associated risk of illness.

59 BASIC BIOLOGICAL SCIENCES↗