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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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MolViewSpec: a Mol* extension for describing and sharing molecular visualizations
Data visualization is a pivotal component of a structural biologist’s arsenal. The Mol* Viewer makes molecular visualizations available to broader audiences via most web browsers. While Mol* provides a wide range of functionality, it has a steep learning curve and is only available via a JavaScript interface. To enhance the accessibility and usability of web-based molecular visualization, we introduce MolViewSpec (molstar.org/mol-view-spec), a standardized approach for defining molecular visualizations that decouples the definition of complex molecular scenes from their rendering. Scene definition can include references to commonly used structural, volumetric, and annotation data formats together with a description of how the data should be visualized and paired with optional annotations specifying colors, labels, measurements, and custom 3D geometries. Developed as an open standard, this solution paves the way for broader interoperability and support across different programming languages and molecular viewers, enabling more streamlined, standardized, and reproducible visual molecular analyses. MolViewSpec is freely available as a Mol* extension and a standalone Python package.
High-precision phase control of an optical lattice with up to 50 dB noise suppression
An optical lattice is a periodic light crystal constructed from the standing-wave interference patterns of laser beams. It can be used to store and manipulate quantum degenerate atoms and is an ideal platform for the quantum simulation of many-body physics. A principal feature is that optical lattices are flexible and possess a variety of multidimensional geometries with modifiable band structure. An even richer landscape emerges when control functions can be applied to the lattice by modulation of the position or amplitude with Floquet driving. However, the desire of realizing high-modulation bandwidths while preserving extreme lattice stability has been difficult to achieve. In this paper, we demonstrate an effective solution that consists of overlapping two counterpropagating lattice beams and controlling the phase and intensity of each with independent acousto-optic modulators. Our phase controller mixes sampled light from both lattice beams with a common optical reference. This dual heterodyne locking method allows exquisite determination of the lattice position, while also removing parasitic phase noise accrued as the beams travel along separate paths. Here, we report up to 50 dB suppression in lattice phase noise in the 0.1–1 Hz band, along with significant suppression spanning more than 4 decades of frequency. The absolute phase diffusion of the lattice position is only 10 Å when integrated over 10 s. This method permits precise, high-bandwidth modulation (greater than 50 kHz) of the optical lattice intensity and phase. We demonstrate the efficacy of this approach by executing intricate time-varying phase profiles for atom interferometry.
Validation of Spent Fuel Dose Rate Calculations Using NDA Measurement Campaign Data
The predicted radiation gamma dose rate is a key parameter to determine if a spent nuclear fuel assembly is self-protected from misuse as well as an indicator for worker/inspector safety. Recent studies showed that using state-of-the-art techniques for dose rate calculations, including the one adopted for this study, the numerical calculations of the gamma dose rates are three times lower than those from the most commonly-cited reference values for spent LWR fuel used by domestic and international agencies. With only a few publically available experimental data points worldwide for this type of benchmark study, the gamma flux measurements from the Spent Fuel Non Destructive Assay (NDA) measurement campaign can be used to help validate the physics approach used in calculating gamma dose rates. Specifically, this data would validate the gamma flux calculation from spent fuel, which is a key component of these multi-physics techniques for dose rate assessments; dose rate measurements were not part of the NDA campaign. These data are primarily the passive gamma measurements of the spent nuclear fuel assemblies from the Swedish Nuclear Fuel and Waste Management Company (SKB).
Towards a combination of LHC and TeVatron W-boson mass measurements
In this note methodological and modelling considerations towards a combination of the ATLAS, CDF and D0 measurements of the W -boson mass are discussed. As they were performed at different moments in time, each measurement employed different assumptions for the modelling of W -boson production and decay, as well as different fits of the parton distribution functions of the proton (PDFs). Methods are presented to accurately evaluate the effect of PDFs and other modelling variations on existing measurements, allowing to extrapolate them to any PDF set and to evaluate the corresponding uncertainties. Based on this approach, the measurements can be corrected to a common modelling reference and to the same PDFs, and subsequently combined accounting for PDF correlations in a quantitative way.
Advances in benchmarking and round robin testing for PEM water electrolysis: Reference protocol and hardware
While the number of publications in the PEM water electrolysis community increases each year, no common ground concerning reference hardware (test cells and test bench) and testing protocols has been yet established. This would, however, be necessary for the comparability of experimental results. First attempts for such reference hardware and procedures have been made in the framework of the Task 30 Electrolysis within the Technology Collaboration Programme on Advanced Fuel Cells (AFC TCP) of the International Energy Agency (IEA). Since then, improvements of both the test hardware (test cell and components) as well as the measurement protocol were identified, and a revised methodology and key results based on a comprehensive measurement series have been obtained. A detailed protocol for testing commercial reference components with a reference laboratory test cell developed in-house by Fraunhofer ISE is presented. For evaluation of the protocol and the hardware, it was tested at three different institutions at the same time. Impedance spectroscopic and polarization data was acquired and analyzed. The obtained differences in performance were calculated to give the community an expectation window to compare own data to. Finally, the importance of a thorough temperature control and the conditioning phase are demonstrated.
Elastic thermobarometry on metapelites across the crustal section of the Famatinian Arc, Argentina
We applied elastic thermobarometry on garnet-bearing migmatites along two transects through the crustal section at Sierra Valle Fértil-La Huerta, Argentina. We performed quartz-in-garnet barometry and zircon-in-garnet thermometry on metapelites from different paleo-depths across the crustal section. Our work recovers entrapment pressures ranging from 240 to 1330 MPa and entrapment temperatures between 691 and 1574 °C. The entrapment conditions are broadly consistent with anticipated pressures and temperatures along the crustal section derived previously using conventional, thermodynamic thermobarometers. The quartz-in-garnet barometer reproduces those conventionally established entrapment conditions when samples only experienced conditions within the alpha-quartz stability field. Raman-derived pressures for samples that experienced beta-quartz reference conditions are commonly much higher than those established by conventional barometry. Samples that preserve compressive (positive) residual pressures best reproduce reference entrapment pressures. Entrapment temperatures show high variability and overestimation of temperature conditions compared to conventional results. These results indicate elastic thermobarometry over- or under-estimates crystallization conditions in rocks crystallized at high temperatures, as is common in the Famatinian Arc deep-crust. We suggest that modeling quartz behavior across the alpha–beta transition may present challenges, as does shape maturation, viscous deformation, and radiation damage in zircon.
Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model
In this work, we describe a machine learning approach to rapidly tune density functional tight binding models for the description of detonation chemistry in organic molecular materials. Resulting models enable simulations on the several 10s of ps scales characteristic to these processes, with “quantum-accuracy.” We use this approach to investigate early shock chemistry in 3,4-bis(3-nitrofurazan-4-yl)furoxan, a hydrogen-free energetic material known to form onion-like nanocarbon particulates following detonation. We find that the ensuing chemistry is significantly characterized by the formation of large C x N y O z species, which are likely precursors to the experimentally observed carbon condensates. Beyond utility as a means of investigating detonation chemistry, the present approach can be used to generate quantum-based reference data for the development of full machine-learned interatomic potentials capable of simulation on even greater time and length scales, i.e., for applications where characteristic time scales exceed the reach of methods including Kohn–Sham density functional theory, which are commonly used for reference data generation.
DECOVALEX-2023, Task F Specification, Revision 8
This report is the revised (Revision 8) Task F specification for DECOVALEX-2023. Task F is a comparison of the models and methods used in deep geologic repository performance assessment. The task proposes to develop a reference case for a mined repository in a fractured crystalline host rock and a reference case for a mined repository in a salt formation. Teams may choose to participate in the comparison for either or both of the reference cases. For each reference case, a common set of conceptual models and parameters describing features, events, and processes that impact performance will be given, and teams will be responsible for determining how best to implement and couple the models. The comparison will be conducted in stages, beginning with a comparison of key outputs of individual process models, followed by a comparison of a single deterministic simulation of the full reference case, and moving on to uncertainty propagation and uncertainty and sensitivity analysis. This report provides background information, a summary of the proposed reference cases, and a staged plan for the analysis.
DECOVALEX-2023 Task F Specification (Rev. 9)
This report is the revised (Revision 9) Task F specification for DECOVALEX-2023. Task F is a comparison of the models and methods used in deep geologic repository performance assessment. The task proposes to develop a reference case for a mined repository in a fractured crystalline host rock (Task F1) and a reference case for a mined repository in a salt formation (Task F2). Teams may choose to participate in the comparison for either or both reference cases. For each reference case, a common set of conceptual models and parameters describing features, events, and processes that impact performance will be given, and teams will be responsible for determining how best to implement and couple the models. The comparison will be conducted in stages, beginning with a comparison of key outputs of individual process models, followed by a comparison of a single deterministic simulation of the full reference case, and moving on to uncertainty propagation and uncertainty and sensitivity analysis. This report provides background information, a summary of the proposed reference cases, and a staged plan for the analysis.
DECOVALEX-2023: Task F Specification (Revision 10)
This report is the revised (Revision 10) Task F specification for DECOVALEX-2023. Task F is a comparison of the models and methods used in deep geologic repository performance assessment. The task proposes to develop a reference case for a mined repository in a fractured crystalline host rock (Task F1) and a reference case for a mined repository in a salt formation (Task F2). Teams may choose to participate in the comparison for either or both reference cases. For each reference case, a common set of conceptual models and parameters describing features, events, and processes that impact performance will be given, and teams will be responsible for determining how best to implement and couple the models. The comparison will be conducted in stages, beginning with a comparison of key outputs of individual process models, followed by a comparison of a single deterministic simulation of the full reference case, and moving on to uncertainty propagation and uncertainty and sensitivity analysis. This report provides background information, a summary of the proposed reference cases, and a staged plan for the analysis.
Global wave energy resource classification system for regional energy planning and project development
Efforts to streamline and codify wave energy resource characterization and assessment for regional energy planning and wave energy converter (WEC) project development have motivated the recent development of resource classification systems. Given the unique interplay between WEC absorption and resource attributes, viz, available wave power frequency, directionality, and seasonality, various consensus resource classification metrics have been introduced. However, the main international standards body for the wave energy industry has not reached consensus on a wave energy resource classification system designed with clear goals to facilitate resource assessment, regional energy planning, project site selection, project feasibility studies, and selection of WEC concepts or archetypes that are most suitable for a given wave energy climate. In this work, a primary consideration of wave energy generation is the available energy that can be captured by WECs with different resonant frequency and directional bandwidths. Therefore, the proposed classification system considers combinations of three different wave power classifications: the total wave power, the frequency-constrained wave power, and the frequency-directionally constrained wave power. The dominant wave period bands containing the most wave power are sub-classification parameters that provide useful information for designing frequency and directionally constrained WECs. The bulk of the global wave energy resource is divided into just 22 resource classes representing distinct wave energy climates that could serve as a common language and reference framework for wave energy resource assessment if codified within international standards.
Understanding the limits of Li-NMC811 half-cells
As we push the boundaries of state-of-the-art lithium-ion intercalation materials, such as nickel-rich chemistries, the ability to isolate and understand specific degradation and performance limitations is becoming increasingly important. Half-cells, wherein lithium metal is employed as a dual counter and reference electrode, are commonly used in industry and academia for this purpose. However, the high reactivity of lithium metal drives premature electrolyte degradation and limits cell lifetime, bringing into question the reliability and validity of this cell configuration. Here we explore the limitations of half-cell studies of LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) electrodes with commercially relevant loading. We identify the failure mechanism of this cell configuration through a combination of electrochemical, chemical, and spectroscopic techniques and show that the Li has a direct detrimental impact on the NMC811 chemistry. Our measurements show that vinylene carbonate is critical for these half-cell studies and underpins the cycle limits. Furthermore, we demonstrate the use of Li 4 Ti 5 O 12 (LTO) as an alternative counter electrode for understanding the performance of NMC positive electrode materials, due to its high coulombic efficiency and low reactivity with the organic carbonates routinely employed in lithium-ion battery cell chemistries. These data confirm that NMC811 electrodes can tolerate high voltages (stressed) conditions and that cell failure is mainly a result of crossover effects.
Imperfectly Perfect: Applying ACOM to Study Nanoscale Defects [Slides]
Industry is producing amazing new products every day from cell phones to aircraft and it’s all thanks to the creation of complicated materials. Now in an ideal world these materials would be perfect such as in this picture where all the atoms align. Perfect materials are great because they are easy to understand but in reality we are not living ideal world and most materials are far from perfect. We refer to the common imperfections in materials as defects. These defects are at the atomic level and can be anything from missing single atoms to entire neighborhoods of atoms that are arranged slightly differently such as shown here.
From Raw to Curated Data: A Lakehouse Approach for Scientific Workflows
This report provides a technical overview of how to go from raw to curated data in three stages using a lakehouse approach. We focus on the application of open source tools in scientific use cases (while noting parallels to enterprise and commercial alternatives). Our goal is to provide scientific data managers and infrastructure providers with a common frame of reference for understanding and applying modern lakehouse technologies and approaches.
Design of a Preliminary Family of Airfoils for High Reynolds Number Wind Turbine Applications
For the past 30 years, offshore wind turbines exhibited a continual pattern of growth that is expected to continue as the industry pushes for higher efficiency. Current designs for the next generation of wind turbines are so large that the chordwise Reynolds number of the blades is well beyond the design range of existing open-source airfoil families. This paper presents a preliminary family of new airfoils designed specifically for the needs of these next-generation offshore turbines, ranging from 21% thick to 30% thick with operating Reynolds numbers between 12 million and 18 million. These airfoils are intended to be alternative to the FFA airfoils that are commonly used on reference turbines such as the IEA 15MW and 22MW designs. In this work, airfoil performance metrics and design targets are developed, the design process is outlined, an optimization scheme is presented, and finally the airfoils and their simulated performance are compared to existing baselines. Lift to drag ratios in a clean condition were improved by up to 49.3% from the baseline FFA airfoil, and rough condition lift to drag ratio was improved by up to 9.3%. It is estimated that the cumulative improvements provided by this airfoil family would result in an approximately 1% increase of Annual Expected Power (AEP) for the 22 MW turbine compared to the current baseline.
Reference Materials for Laser and Xenon Flash Thermal Diffusivity Systems
This report presents the status of current standard reference materials for thermal diffusivity testing. In most thermal properties testing systems, it is common to use standard reference materials to show the reproducibility of the tests and certify the instrument is producing results within expected uncertainty range. The definition of reference materials or standards vary depending on the quality control protocols of the project. For thermal diffusivity, although there were standards available by the National Bureau of Standards (NBS) 40 years ago, there has been no recent NIST standard reference material (SRM). There are only a few sources that produce and provide traceable reference standards for thermal diffusivity. The certificate typically expires in 5 years and only applies to the specific lot of materials. Other reference materials are provided by the testing systems manufacturers. They are mostly well-known reference materials or materials used by the equipment manufacturers with historic data. However, most these reference materials no longer carry valid certificates. Various reference materials will be discussed along with the industry practice when only secondary standards are available.
Benchmark probabilistic solar forecasts: Characteristics and recommendations
We illustrate and compare commonly used benchmark, or reference, methods for probabilistic solar forecasting that researchers use to measure the performance of their proposed techniques. A thorough review of the literature indicates wide variation in the benchmarks implemented in probabilistic solar forecast studies. To promote consistent and sensible methodological comparisons, we implement and compare ten variants from six common benchmark classes at two temporal scales: intra-hourly forecasts and hourly resolution forecasts. Using open-source Surface Radiation Budget Network (SURFRAD) data from 2018, these benchmark methods are compared using proper probabilistic metrics and common diagnostic tools. Practical implementation issues, such as the impact of missing data and applicability for operational forecasting, are also discussed. Furthermore, we make recommendations for practitioners on the appropriate selection of benchmark methods to properly showcase state-of-the-art improvements in forecast reliability and sharpness. All code and open-source data are available on Github for reproducibility and for other researchers to apply the same benchmark methods to their own data.