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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Fundamental studies of energy-and hole/electron- transfer in hydroporphyrin architectures

The long-term objective of the Bocian/Holten/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten group), and electrochemical, electron paramagnetic resonance, and resonance Raman studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (1) Determination of the rates of ground-state hole/electron transfer between (hydro)porphyrins in multipigment arrays as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (2) Examination of excited-state energy transfer among hydroporphyrins in multipigment arrrays, including both pairwise and non-adjacent transfer, with a chief aim to identify the relative contributions of through-space (Förster) and through-bond (Dexter) mechanisms of energy transfer, including the roles of site of linker connection and frontier molecular orbital composition. (3) Elucidation of the role of substituents in tuning the spectral and electronic properties of bacteriochlorins, with a primary aim of learning how to shift the long-wavelength absorption band deeper into the near-infrared region. (4) Continued development of the software package PhotochemCAD for spectral manipulations and calculations through the compilation of a database of spectra for naturally occurring and synthetic hydroporphyrins. The availability of such data should augment efforts in the design of light-harvesting systems where spectral coverage in the red and near-infrared regions is desired. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and characterization.

14 SOLAR ENERGY↗
DOE OSTI2020

Systematic Crosstalk Mitigation for Superconducting Qubits via Frequency-Aware Compilation

One of the key challenges in current Noisy Intermediate-Scale Quantum (NISQ) computers is to control a quantum system with high-fidelity quantum gates. There are many reasons a quantum gate can go wrong - for superconducting transmon qubits in particular, one major source of gate error is the unwanted crosstalk between neighboring qubits due to a phenomenon called frequency crowding. We motivate a systematic approach for understanding and mitigating the crosstalk noise when executing near-term quantum programs on superconducting NISQ computers. Here, we present a general software solution to alleviate frequency crowding by systematically tuning qubit frequencies according to input programs, trading parallelism for higher gate fidelity when necessary. The net result is that our work dramatically improves the crosstalk resilience of tunable-qubit, fixed-coupler hardware, matching or surpassing other more complex architectural designs such as tunable-coupler systems. On NISQ benchmarks, we improve worst-case program success rate by 13.3x on average, compared to existing traditional serialization strategies.

Computer architecture↗
DOE OSTI2017

OpenMP 4.5 Validation and Verification Suite

OpenMP, a directive-based programming API, introduce directives for accelerator devices that programmers are starting to use more frequently in production codes. To make sure OpenMP directives work correctly across architectures, it is critical to have a mechanism that tests for an implementation's conformance to the OpenMP standard. This testing process can uncover ambiguities in the OpenMP specification, which helps compiler developers and users make a better use of the standard. We fill this gap through our validation and verification test suite that focuses on the offload directives available in OpenMP 4.5.

Pophale, SwaroopS↗
DOE OSTI2016

Advanced Instrumentation, Information, and Control Systems Technologies Pathway: FY 2016 External Review

This report describes an External Review conducted by the LWRS Program Advanced Instrumentation, Information, and Control (II&C) Systems Technologies Pathway to solicit feedback on the topics and results of the ongoing II&C research program. This review was held in conjunction with the Nuclear Energy Institute (NEI) Digital I&C Working Group meeting that was held at Idaho National Laboratory (INL) on August 9-10, 2016. Given the opportunity to visit INL and see the pathway research projects, NEI agreed that the Working Group would serve as the External Review panel for the purpose of obtaining expert input on the value and timing of the research projects. This consisted of demonstrations in the Human Systems Simulation Laboratory followed by presentations on the II&C research program in general as well as the five technology development areas. Following the meeting, the presentations were sent to each of the attendees so they could review them in more detail and refer to them in completing the feedback form. Follow-up activities were conducted with the attendees following the meeting to obtain the completed feedback forms. A total of 13 forms were returned. The feedback forms were reviewed by the pathway to compile the data and comments received, which are documented in the report. In all, the feedback provided by the External Review participants is taken to be a strong endorsement of the types of projects being conducted by the pathway, the value they hold for the nuclear plants, and the general timing of need. The feedback aligns well with the priorities, levels of efforts allocated for the research projects, and project schedules. The feedback also represents realistic observations on the practicality of some aspects of implementing these technologies. In some cases, the participants provided thoughtful challenges to certain assumptions in the formulation of the technologies or in deployment plans. These deserve further review and revision of plans if warranted. The pathway will take all of the feedback and address the open issues that have been identified by the participants. This includes 11 actionable items for follow up by the II&C Pathway.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

TH-AB-207A-07: Radiation Dose Simulation for a Newly Proposed Dynamic Bowtie Filters for CT Using Fast Monte Carlo Methods

Purpose: Dynamic bowtie filter is an innovative design capable of modulating the X-ray and balancing the flux in the detectors, and it introduces a new way of patient-specific CT scan optimizations. This study demonstrates the feasibility of performing fast Monte Carlo dose calculation for a type of dynamic bowtie filter for cone-beam CT (Liu et al. 2014 9(7) PloS one) using MIC coprocessors. Methods: The dynamic bowtie filter in question consists of a highly attenuating bowtie component (HB) and a weakly attenuating bowtie (WB). The HB is filled with CeCl3 solution and its surface is defined by a transcendental equation. The WB is an elliptical cylinder filled with air and immersed in the HB. As the scanner rotates, the orientation of WB remains the same with the static patient. In our Monte Carlo simulation, the HB was approximated by 576 boxes. The phantom was a voxelized elliptical cylinder composed of PMMA and surrounded by air (44cm×44cm×40cm, 1000×1000×1 voxels). The dose to the PMMA phantom was tallied with 0.15% statistical uncertainty under 100 kVp source. Two Monte Carlo codes ARCHER and MCNP-6.1 were compared. Both used double-precision. Compiler flags that may trade accuracy for speed were avoided. Results: The wall time of the simulation was 25.4 seconds by ARCHER on a 5110P MIC, 40 seconds on a X5650 CPU, and 523 seconds by the multithreaded MCNP on the same CPU. The high performance of ARCHER is attributed to the parameterized geometry and vectorization of the program hotspots. Conclusion: The dynamic bowtie filter modeled in this study is able to effectively reduce the dynamic range of the detected signals for the photon-counting detectors. With appropriate software optimization methods, the accelerator-based (MIC and GPU) Monte Carlo dose engines have shown good performance and can contribute to patient-specific CT scan optimizations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Metallic Fuels Handbook

This compilation of thermophyical and mechanical properties of certain metallic fuels is meant to be used as a common source of data in work related to the Integral Fast Reactor. Because research on these properties is an ongoing effort, this handbook must be continuously updated in order to provide the best data set to all involved in the IFR program. The use of common source of properties will facilitate comparison of various analyses of fuel behavior performed within the program. It also will facilitate uncovering gaps and weaknesses in the data base, and thus enable better direction for future work on experimental properties work. This handbook focuses on the two fuel compositions chosen for the IFR, namely, uranium-zirconium and uranium-plutonium-zirconium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Special Observing Period (SOP) data for the Year of Polar Prediction site Model Intercomparison Project (YOPPsiteMIP)

The rapid changes occurring in the polar regions require an improved understanding of the processes that are driving these changes. At the same time, increased human activities such as marine navigation, resource exploitation, aviation, commercial fishing, and tourism require reliable and relevant weather information. One of the primary goals of the World Meteorological Organization's Year of Polar Prediction (YOPP) project is to improve the accuracy of numerical weather prediction (NWP) at high latitudes. During YOPP, two Canadian “supersites” were commissioned and equipped with new ground-based instruments for enhanced meteorological and system process observations. Additional pre-existing supersites in Canada, the United States, Norway, Finland, and Russia also provided data from ongoing long-term observing programs. These supersites collected a wealth of observations that are well suited to address YOPP objectives. In order to increase data useability and station interoperability, novel Merged Observatory Data Files (MODFs) were created for the seven supersites over two Special Observing Periods (February to March 2018 and July to September 2018). All observations collected at the supersites were compiled into this standardized NetCDF MODF format, simplifying the process of conducting pan-Arctic NWP verification and process evaluation studies. This paper describes the seven Arctic YOPP supersites, their instrumentation, data collection and processing methods, the novel MODF format, and examples of the observations contained therein. MODFs comprise the observational contribution to the model intercomparison effort, termed YOPP site Model Intercomparison Project (YOPPsiteMIP). All YOPPsiteMIP MODFs are publicly accessible via the YOPP Data Portal (Whitehorse: https://doi.org/10.21343/a33e-j150, Huang et al., 2023a; Iqaluit: https://doi.org/10.21343/yrnf-ck57, Huang et al., 2023b; Sodankylä: https://doi.org/10.21343/m16p-pq17, O'Connor, 2023; Utqiagvik: https://doi.org/10.21343/a2dx-nq55, Akish and Morris, 2023c; Tiksi: https://doi.org/10.21343/5bwn-w881, Akish and Morris, 2023b; Ny-Ålesund: https://doi.org/10.21343/y89m-6393, Holt, 2023; and Eureka: https://doi.org/10.21343/r85j-tc61, Akish and Morris, 2023a), which is hosted by MET Norway, with corresponding output from NWP models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

MCNP ® Code Version 6.3.0 Build Guide

This is a build guide for the MCNP ® code, version 6.3.0, that expands upon the README.md included with the source code. It covers compilers, dependencies, building, testing, and installing the code in one of its supported configurations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Oak Ridge National Laboratory FY 2023 Site Sustainability Plan With FY 2022 Performance Data

At the close of each fiscal year, the US Department of Energy (DOE) Sustainability Performance Division (SPD) issues guidance documents and technical resource aids/tools necessary for DOE sites and national laboratories to complete sustainability reporting requirements. SPD is part of the DOE Office of Asset Management. As required by DOE Order 436.1, Departmental Sustainability, “each site will develop and commit to an annual Site Sustainability Plan (SSP) that identifies its respective contribution toward meeting the DOE’s sustainability goals.” SPD collects and compiles information reported by each site to develop an agency-wide Sustainability Report and Implementation Plan, which is used to report DOE sustainability progress to the federal government as required by all major federal agencies. DOE launched a formal Sustainability Office and annual SSP process in 2011. Each year, Oak Ridge National Laboratory (ORNL), in concert with the Office of Science (SC), provides the resources essential to fulfill its commitment to deliver a complete and accurate SSP report and quality performance data for entry into the DOE Sustainability Dashboard as managed by SPD. The performance data entered by each DOE site are then combined to disclose the progress of each DOE Program Office and are further combined to show comprehensive progress for the agency. The Office of Asset Management provides assistance to program offices in sustaining their missions, freeing up resources by reducing waste, avoiding excess expenditure on utilities, maximizing productivity, and improving the efficiency of facilities and processes. By focusing on mission needs, programs and associated DOE sites can help the agency meet its sustainability goals, as outlined in federal statutory and regulatory requirements. In FY 2022, the SSP guidance was updated to capture requirements from Executive Order (EO) 14008, Tackling the Climate Crisis at Home and Abroad, the Energy Act of 2020 (EAct 20), actions outlined in DOE’s Climate Adaptation & Resilience Plan and Sustainability Plan, and EO 14057, Catalyzing Clean Energy Industries and Jobs Through Federal Sustainability. Updates in SSP guidance help to minimize and streamline reporting while simultaneously addressing updated federal requirements. Per DOE, each SSP report should provide an overview of the site’s planned actions, as well as an overview of efforts and accomplishments during the reporting period. SPD collects and compiles information reported by each site to develop DOE’s Annual Sustainability Report, Climate Adaptation & Resilience Plan, and Annual Energy Management Report to Congress. The agency goal has been to lower the reporting burden for sites and increase and improve the consistency of information available to decision makers, allowing them to better identify projects and potential for increased efficiency, as well as to reduce waste, lower emissions, and enhance operational resilience. Sites may elect to produce a more polished publication for their leadership and stakeholders, but this step is no longer required. The ORNL SSP narrative report (this document) and the reporting of DOE SPD Sustainability Dashboard performance data is a collaborative effort of approximately 30 subject matter experts (SMEs) from ORNL facility management and research divisions. Annually, these associates come together to provide a report that can be used by DOE to demonstrate continued agency progress in energy efficiency and sustainable federal operations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Data Mining Scientific Literature Demonstrates Use of Biological and Medical Data Across Scientific Disciplines

The Protein Data Bank (PDB) was established as the 1st open access digital data resource in biology and medicine. Today, the PDB archive contains over 140,000 atomic‐level biomolecular structures determined by crystallography, NMR spectroscopy, and 3D electron microscopy. About 20 new structures are deposited daily. PDB data is used in basic and applied research, patent applications, discovery of lifesaving drugs, product innovation, and education. About 80% of all PDB structures deposited have a “primary citation,” which is the first paper to describe the molecule and its structure and function. In turn, these primary citations have contributed to more than 1 million publications. An initial study by Clarivate Analytics on the Nucleic Acids Research publication demonstrated that PDB data drive high‐impact research in diverse scientific fields. To build on this study, we used Python programming to perform several data mining studies to understand the impact of these structures in fundamental biology, biomedicine, and energy in the scientific literature. The scientific literature database, Web of Science, tracks scientific article metrics such as the number of times cited, subject category, year published, funding source, and keywords. Web of Science data for PDB primary citations was compiled as used as the data set. Two main investigations were performed. In the first, we examined the number of citations per article (data overall and by individual subject categories) to develop “top 10 cited structures” lists and analyzed for trends. In the second investigation, we extended our data mining analysis to consider for each main subject category, the papers with the most citations and the structures they cite, and the most frequently occuring keywords. We have observed different aspects of biological data utility in various subject areas, at times in ways unanticipated from the structures' primary citation. This research demonstrates the value of biological data from the PDB by showing the diverse ways in which the data are being used. Support or Funding Information RCSB PDB is funded by a grant (DBI‐1338415) from the National Science Foundation, the National Institutes of Health, and the US Department of Energy. This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Verdiguel, Natalie↗
DOE OSTI2017

THE KEPLER FOLLOW-UP OBSERVATION PROGRAM. I. A CATALOG OF COMPANIONS TO KEPLER STARS FROM HIGH-RESOLUTION IMAGING

We present results from high-resolution, optical to near-IR imaging of host stars of Kepler Objects of Interest (KOIs), identified in the original Kepler field. Part of the data were obtained under the Kepler imaging follow-up observation program over six years (2009–2015). Almost 90% of stars that are hosts to planet candidates or confirmed planets were observed. We combine measurements of companions to KOI host stars from different bands to create a comprehensive catalog of projected separations, position angles, and magnitude differences for all detected companion stars (some of which may not be bound). Our compilation includes 2297 companions around 1903 primary stars. From high-resolution imaging, we find that ∼10% (∼30%) of the observed stars have at least one companion detected within 1″ (4″). The true fraction of systems with close (≲4″) companions is larger than the observed one due to the limited sensitivities of the imaging data. We derive correction factors for planet radii caused by the dilution of the transit depth: assuming that planets orbit the primary stars or the brightest companion stars, the average correction factors are 1.06 and 3.09, respectively. The true effect of transit dilution lies in between these two cases and varies with each system. Applying these factors to planet radii decreases the number of KOI planets with radii smaller than 2 R{sub ⊕} by ∼2%–23% and thus affects planet occurrence rates. This effect will also be important for the yield of small planets from future transit missions such as TESS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

AFC Metal Fuel Workshop Presentations

Compilation of PowerPoint slide decks from presentations given at the 3rd Annual AFC Metal Fuels Workshop. The purpose of this workshop is to bring the national metallic fuel stakeholders together to discuss status and needs of metallic fuel and review the DOE AFC Metal Fuel R&D. Desired Outcomes - Advance Metallic Fuel Technology: 1. Stakeholder Community Building 2. National Program R&D Accountability, Planning Support, and Increased Stakeholder Advocation.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Domain-Specific Type-Safe APIs for Hierarchical Scientific Data with Modern C++

General-purpose library application programming interfaces (APIs) for self-describing hierarchical scientific data storage, such as the HDF5 and NetCDF libraries, are traditionally of runtime nature. Runtime errors for entry existence and data types are typically caught later in the development process of higher-level application-specific APIs. In this paper, we propose exploiting modern C++ metaprogramming features to add compile-time type-safety to improve the interaction with a well-defined metadata-rich scientific schema in domain-specific hierarchical datasets. We tackle two aspects of common use: (i) direct data access, (ii) flexible “in-memory” index models for efficient search and data processing. The proposed APIs use C++17’s template type auto deduction features, C++11’s enum class for type-safety and C-style preprocessor macros for generative templated code. We showcase the pros and cons of our initial work on the standard NeXus schema used for annotating and storing experimental neutron scattering data at several facilities around the world on top of HDF5. Extendable compile-time type-safe APIs are a desirable feature that could be indexed by any modern integrated development environment (IDE). Hence, such APIs can help ease the learning curve for domain scientists using a less error-prone software interaction to enhance the findability of their data without resorting to a domain-specific language (DSL).

Godoy, William↗
DOE OSTI2015

Multiscale Multiphysics Developments for Accident Tolerant Fuel Concepts

U 3 Si 2 and iron-chromium-aluminum (Fe-Cr-Al) alloys are two of many proposed accident-tolerant fuel concepts for the fuel and cladding, respectively. The behavior of these materials under normal operating and accident reactor conditions is not well known. As part of the Department of Energy’s Accident Tolerant Fuel High Impact Problem program significant work has been conducted to investigate the U 3 Si 2 and FeCrAl behavior under reactor conditions. This report presents the multiscale and multiphysics effort completed in fiscal year 2015. The report is split into four major categories including Density Functional Theory Developments, Molecular Dynamics Developments, Mesoscale Developments, and Engineering Scale Developments. The work shown here is a compilation of a collaborative effort between Idaho National Laboratory, Los Alamos National Laboratory, Argonne National Laboratory and Anatech Corp.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Development of Yield and Tensile Strength Design Curves for Alloy 617

The U.S. Department of Energy Very High Temperature Reactor Program is acquiring data in preparation for developing an Alloy 617 Code Case for inclusion in the nuclear section of the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel (B&PV) Code. A draft code case was previously developed, but effort was suspended before acceptance by ASME. As part of the draft code case effort, a database was compiled of yield and tensile strength data from tests performed in air. Yield strength and tensile strength at temperature are used to set time independent allowable stress for construction materials in B&PV Code, Section III, Subsection NH. The yield and tensile strength data used for the draft code case has been augmented with additional data generated by Idaho National Laboratory and Oak Ridge National Laboratory in the U.S. and CEA in France. The standard ASME Section II procedure for generating yield and tensile strength at temperature is presented, along with alternate methods that accommodate the change in temperature trends seen at high temperatures, resulting in a more consistent design margin over the temperature range of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Speeding up software with VecCore

Portable and efficient vectorization is a significant challenge in large software projects such as GeantV, ROOT, and experiments’ frameworks. Nevertheless, fully exploiting SIMD parallelism will be a required step in order to bridge the widening gap between the needs and availability of computing resouces for data analysis and processing in particle physics. Although there are SIMD libraries that wrap compiler intrinsics into a convenient interface, they do not always support all available architectures, or they only perform well in some of them. The VecCore library was created to address some of these performance and portability issues by providing a unified abstraction layer on top of existing libraries, such as Vc or UME::SIMD. In this article, we discuss VecCore’s programming model for SIMD code and some use cases in HEP software packages such as VecGeom and GeantV.

Amadio, G.↗
DOE OSTI2017

Practical Considerations for the Implementation of a World Information Library (WIL) - 17112

The U.S. Department of Energy's (DOE) Waste Isolation Pilot Plant (WIPP) is a deep geologic repository for the permanent disposal of defense-generated transuranic waste. Title 40 Code of Federal Regulations (CFR) Part 194.43, Passive institutional controls, requires that measures be employed, '...to preserve knowledge about the location, design, and contents of the [WIPP] disposal system'. These measures include the, 'Placement of records in the archives and land record systems of local, State, and Federal governments, as well as international archives, that would likely be consulted by individuals in search of unexploited resources'. One possibility for allowing individuals to quickly and easily access information on the location, design, and contents of a disposal system and its relation to unexploited resources is the development of an electronic geographic information system (GIS) that would be used to interpret spatial data. In 2016, R. Patterson proposed such a system, known as the 'World Information Library (WIL)'. Information in this database system would be designed to be publicly accessible through a simple web-based user interface that would focus on spatial databases with categories such as; waste repositories, resources, historical sites, wildlife, infrastructure, medicine, agriculture, and technology. The conceptual WIL would be a compilation of searchable libraries and databases. A category in the WIL would consist of spatial databases created for the purpose of preserving knowledge and providing a means of communicating location information in a GIS-based Land Use Information System (LUIS) user interface. The successful implementation of the WIL would require the robust use of project controls, an effective Quality Assurance program, and the development of international standards in collaboration with industry experts. The purpose of this paper is to identify and discuss known practices and industry standards that could be utilized for the implementation of a WIL as was introduced by Patterson et al. in 'A Conceptual World Information Library (WIL) and Land Use Information System (LUIS)'. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling. The two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface which accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

chemical dynamics simulation↗