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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data

The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers automated computation and storage of quantum chemistry (QC) results. The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of QC computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface. Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at the website. The software infrastructure can be used as a standalone platform to compute, structure, and distribute hundreds of millions of QC computations for individuals or groups of researchers at any scale. The QCArchiveInfrastructure is open-source (BSD-3C), code repositories can be found at github, and releases can be downloaded via PyPI and Conda. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Data Science > Computer Algorithms and Programming

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

Biogeochemical controls on iron speciation and cycling across upland to shoreline gradients in freshwater and estuarine coastal soils (Lake Erie and Chesapeake Bay, United States)

Coastal environments are dynamic interfaces that mediate carbon and nutrient exchanges between terrestrial landscapes and open waters, and understanding the biogeochemical factors controlling these exchanges, particularly iron (Fe) redox transformations, is crucial for predicting coastal ecosystem functions. Here, we investigated the mechanisms controlling Fe speciation changes across upland-to-shoreline gradients in freshwater and estuarine soils using Fe K-edge X-ray absorption spectroscopy, solid and porewater composition analysis, and 16S rRNA sequencing analysis. We show that Fe transformations depend primarily on inundation patterns. In unsaturated uplands, Fe occurs as Fe(III) oxyhydroxides, mainly goethite (9–35 %), Fe(II,III)-phyllosilicates (39–89 %), and Fe(III)-organic species (0–61 %). Soils influenced by estuarine waters exhibit porewater sulfide concentrations reaching up to 221 μM, Fe- and S-cycling bacteria, and up to 81 % pyrite (FeS 2 ), indicating that sulfur-driven redox dynamics control Fe transformations. In lacustrine wetlands, Fe(III) reduction is indicated by porewater Fe(II) concentrations increasing to 1.0–2.1 mM, and ~10–15 % of Fe as Fe(II,III)-(hydr)oxides (green rust), vivianite (Fe 3 (PO 4 ) 2 ·8H 2 O), and/or adsorbed Fe(II) species. EXAFS data also indicate reduction of structural Fe(III) to Fe(II) in phyllosilicates. The presence of Fe- and S-cycling bacteria, as well as sulfide (0–10 μM), suggests that Fe-cycling is microbially driven and potentially coupled with cryptic S-cycling. Fe(II) oxidation was indicated above/near the water table by the presence of Fe(III) oxyhydroxides (ferrihydrite, lepidocrocite). Furthermore, negligible Fe(III) or sulfate reduction was observed at some water-saturated sites located at the upland-wetland transition, likely due to oxic (sub-)surface water inputs. Overall, our results highlight the importance of considering both Fe-speciation and hydro-biogeochemical dynamics when predicting Fe-cycling at coastal interfaces.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Delivering real-time multi-modal materials analysis with enterprise beamlines

Contemporary advancements in low-cost automation and computation, reduced barrier to entry in developing artificial intelligence/machine learning (AI/ML), and increased ability to represent complex materials in digital form have led to a number of accelerated materials discovery platforms. However, many of these approaches operate with completely rigid vertical integration in an isolated feedback loop using limited modalities. In order to make a substantial impact on discovering new energy materials, AI-driven experiments must operate collaboratively with each other and researchers and over multiple measurement modalities. Herein, we describe the potential for an “internet of things” approach to self-driving enterprise beamlines that merges core information technologies, robotics, and multi-modal AI. The approach will enable full utility of light sources, collaborate effectively with other remote materials acceleration platforms, and help stride toward the world’s energy future.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Instrumentation for In situ/Operando X-ray Scattering Studies of Polymer Additive Manufacturing Processes

With new opportunities and challenges from additive manufacturing (AM), novel characterization approaches are needed to realize reliable and industry-transferrable material systems and processes. The Complex Scattering Program at the National Synchrotron Light Source II (NSLS-II), a Department of Energy (DOE) Office of Science User Research Facility located at Brookhaven National Laboratory, has capabilities on three beamlines to support in situ and operando soft material additive manufacturing measurements. In this article, we describe some of the additive manufacturing capabilities that have been implemented on these beamlines, including in-line 3D printers for Continuous-flow Direct Writing (CDW), Fused Filament Fabrication (FFF) printing, and an instrument for Electrospray Deposition (ESD). We also describe a development program in autonomous experimentation that will be critical for addressing the complexity involved in optimizing additive manufacturing processes and materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The suite of small-angle neutron scattering instruments at Oak Ridge National Laboratory

Oak Ridge National Laboratory is home to the High Flux Isotope Reactor (HFIR), a high-flux research reactor, and the Spallation Neutron Source (SNS), the world's most intense source of pulsed neutron beams. The unique co-localization of these two sources provided an opportunity to develop a suite of complementary small-angle neutron scattering instruments for studies of large-scale structures: the GP-SANS and Bio-SANS instruments at the HFIR and the EQ-SANS and TOF-USANS instruments at the SNS. This article provides an overview of the capabilities of the suite of instruments, with specific emphasis on how they complement each other. As a result, a description of the plans for future developments including greater integration of the suite into a single point of entry for neutron scattering studies of large-scale structures is also provided.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Assessing the Importance and Impact of Glycomics and Glycosciences Phase II

Glycans form one of the four basic classes of macromolecules in living systems, along with nucleic acids, proteins, and lipids. They are composed of individual sugar units that can be linked to one another in multiple ways, enabling them to form complex three-dimensional structures. In living systems, glycans are involved in myriad processes that are part of normal cellular physiology, development, and signaling, as well as in the development of both chronic and infectious diseases. Because of their ubiquity on cell surfaces, they are key components of biological interfaces and are involved in molecular recognition and signaling. They are also important molecules in cell adhesion and cell movement. Meanwhile, glycans on proteins inside cells participate in the cell’s responses to incoming signals, for example by helping to modulate gene expression and protein functions. Glycan polymers such as cellulose are important components of plant cell walls. Understanding how such walls are assembled and how they can be deconstructed is fundamental to basic plant biology, but also in the development of applications such as efficient conversion of biomass into fuels. Glycan polymers derived from plants and other organisms can also serve as sources of new materials with wide-ranging applications from tissue engineering scaffolds to flexible electronic displays. Achieving an understanding of the structures and functions of glycans is fundamental to understanding biology. The National Research Council report resulting from this project, Transforming Glycoscience: A Roadmap for the Future, discusses the impact glycoscience can have across health, energy, and materials science and lays out a roadmap of research goals whose achievement could help the field become a widely-recognized and integrated discipline rather than a niche area studied by a small number of specialists. Despite advances, gaps remain in the current suite of tools for investigating glycans and these tools often require expert users and facilities, presenting a barrier for many investigators. The field is poised to benefit from the pursuit of the framework laid out in the study, which incorporates not only human physiology and health but also plant, animal, and microbial research and efforts to improve tools for synthesis, analysis, data management, and other fundamental research infrastructure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

As-Run Physics Analysis for the UCSB-1 Experiment in the Advanced Test Reactor

The University of California Santa Barbara (UCSB) -1 experiment was irradiated in the A-10 position of the ATR. The experiment was irradiated during cycles 145A, 145B, 146A, and 146B. Capsule 6A was removed from the test train following Cycle 145A and replaced with Capsule 6B. This report documents the as-run physics analysis in support of Post-Irradiation Examination (PIE) of the test. This report documents the as-run fluence and displacements per atom (DPA) for each capsule of the experiment based on as-run operating history of the ATR. Average as-run heating rates for each capsule are also presented in this report to support the thermal analysis.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Final Performance Progress Report for AMP! Advanced Manufacturing Prototyping Center of East Tennessee

AMP! is using funding from the DOE’s Advanced Manufacturing Office (DOE-AMO) to support activities designed to develop, demonstrate, and exploit energy efficient, rapid, and flexible manufacturing technologies to advance U.S. competitiveness. These initiatives are designed to complement and leverage the Manufacturing Demonstration Facility (MDF) User Program at Oak Ridge National Laboratory (ORNL).

36 MATERIALS SCIENCE↗
DOE OSTI2017

FY 2017 Status Report Nuclear Fuels and Materials Library Including Leve 3 Milestone: Report on the Status of Legacy Samples for the NFML

The Nuclear Fuels and Materials Library (NFML), which is owned by DOE-NE and curated by the NSUF, is a collection of specialized information and nuclear fuel and material samples from past and ongoing irradiation test campaigns, as well as real-world components retrieved from decommissioned power reactors, and donations from other sources. The NFML can be accessed through a web portal at the NSUF web page NSUF.INL.gov or directly at https://nsuf-infrastructure.inl.gov/. This document is intended to provide a status on the NFML for FY 2017, however it includes considerable historical information pertinent to FY 2017 activities.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

As-Run Neutronics Evaluation for the CSM-10584 Experiment in the ATR

This engineering calculations and analysis report (ECAR) documents the results of the Advanced Test Reactor (ATR) detailed Monte Carlo N-Particle (MCNP) code full-core model as-run physics analysis performed to support the Colorado School of Mines (CSM) experiment in the B-5 position.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

As-Run Thermal Analysis for the CSM-10584 Experiment

The purpose of this document is to present the as-run specimen temperatures for the CSM-10584 experiment irradiated in position B-5 of the Advanced Test Reactor (ATR) for Cycles 164A and 164B.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

High-Performance/-Precision/-Z(HPPZ) Scintillator Grids via Advanced Electrochemistry. Phase I – Project # 20210572MFR- Mid year review [Slides]

Scintillation grids with improved imaging resolution in time and space, are required for future mission needs at various facilities (pRad user station, LANSCE, DARHT, Scorpius etc). Current technologies use inorganic crystal scintillators, which are positioned within a high-Z scintillator septa. Dense and high-Z materials are optimal for gamma-ray detection making them promising candidates for development of high -performance/-precision/-Z (HPPZ) scintillator grids. The current resolution of standard chemical etching and fabrication processes of high-Z materials is very low, leading to undesired undercutting and ultimately reducing crystal performance efficiency. Goals are to: Perform initial feasibility studies with the aim of producing complex parts for applications with difficult-to-process high-Z material; Use of pulse and pulse-reverse electrochemical methods on additive approaches to produce high-precision Au and Re scintillator grids at a small scale; and, Follow up in Phase II with the delivery of a large-scale scintillator grid of the best material candidate with unprecedented properties for LANL needs determined in Phase I.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ECAR 4951 BSU-8242 3 DPA As-Run Physics Analysis

The purpose of this report is to document the as-run physics analysis for the Boise State University (BSU-8242) experiment in the A6, A7 and A8 positions, correlating with the 3 DPA specimens irradiated in Cycles 164A, 164B, and 166A. In this paper the heat rate, flux, fluence, and DPA for all specimens are scaled to the appropriate as-run lobe powers for an accurate assessment and description of the irradiated materials. Source terms per capsule are provided, and a bounded source term per specimen type is given on a per gram basis. Verified and validated MCNP full-core models were used for the neutronics analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

TRACER NASA Goddard Space Flight Center TOLNet Field Campaign Report

In September 2021, the National Aeronautics and Space Administration (NASA) deployed assets to the Houston, Texas region to measure air-quality-relevant constituents at high spatial and temporal resolutions. This effort was conducted in partnership with the Texas Commission on Environmental Quality, the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility-led Tracking Aerosol Convection interactions ExpeRiment (TRACER) field campaign, and several academic collaborators.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

NSUF Industry Engagement Meeting Summary

NSUF held its FY23 industry engagement committee (NIEC) meeting at EPRI in Charlotte, NC during September 26-27, 2023. Over 50 participants from 25 organizations joined the meeting in person or virtually. The Objectives of the meeting were to inform the industry about the NSUF program, to collect industry feedback, and to strengthen industry collaboration and partnerships. Invitees were encouraged to come prepared with questions for NSUF and to consider ways NSUF can be leveraged for the advancement of nuclear energy. The NIEC is one of the NSUF stakeholder communities that can provide input to NSUF and inform program decisions. For this meeting, NSUF partnered with EPRI, USNRC, GAIN, and the US nuclear energy industry to exchange information and provide feedback on topics within irradiation effects on nuclear fuels and materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗