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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

NEAMS Workbench Status and Capabilities

The mission of the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is to develop, apply, deploy, and support state-of-the-art predictive modeling and simulation tools for the design and analysis of current and future nuclear energy systems. This is accomplished by using computing architectures that range from laptops to leadership-class facilities. The NEAMS Workbench is a new initiative that will facilitate the transition from conventional tools to highfidelity tools by providing a common user interface for model creation, review, execution, output review, and visualization for integrated codes. The Workbench can use common user input, including engineering-scale specifications that are expanded into application-specific input requirements through the use of customizable templates. The templating process can enable multifidelity analysis of a system from a common set of input data. Additionally, the common user input processor can provide an enhanced alternative application input that provides additional conveniences compared with native input, especially for legacy codes. Expansion of the integrated codes and application templates available in the Workbench will broaden the NEAMS user community and will facilitate system analysis and design. Current and planned capabilities of the NEAMS Workbench are detailed herein.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Elucidation of Design Criteria for V‐based Redox Mediators: Structure‐Function Relationships that Dictate Rates of Heterogeneous Electron Transfer

Redox mediators are attractive solutions for addressing the stringent kinetic stipulations required for efficient energy conversion processes. In this work, we compare the electrochemical properties of four vanadium complexes, namely [V(acac) 3 ], [V 6 O 7 (OMe) 12 ], [ n Bu 4 N] 3 [V 6 O 13 (TRIS NO2 ) 2 ], and [ n Bu 4 N] 5 [V 18 O 46 (NO 3 )] in non-aqueous solutions on glassy carbon electrodes. The goal of this study is to investigate the electron transfer kinetics and diffusivity of these compounds under identical experimental conditions to develop an understanding of structure-function relationships that dictate the physicochemical properties of vanadium oxide assemblies. Complex selection was dictated by two criteria – (1) nuclearity of the transition metal complexes (2) distribution of electron density in the native electronic configuration. In conclusion, our analyses establish that electronic communication between metal centers significantly impacts charge transfer kinetics of these vanadium-based compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

In situ infrared nanospectroscopy of the local processes at the Li/polymer electrolyte interface

Solid-state batteries possess the potential to significantly impact energy storage industries by enabling diverse benefits, such as increased safety and energy density. However, challenges persist with physicochemical properties and processes at electrode/electrolyte interfaces. Thus, there is great need to characterize such interfaces in situ, and unveil scientific understanding that catalyzes engineering solutions. To address this, we conduct multiscale in situ microscopies (optical, atomic force, and infrared near-field) and Fourier transform infrared spectroscopies (near-field nanospectroscopy and attenuated total reflection) of intact and electrochemically operational graphene/solid polymer electrolyte interfaces. We find nanoscale structural and chemical heterogeneities intrinsic to the solid polymer electrolyte initiate a cascade of additional interfacial nanoscale heterogeneities during Li plating and stripping; including Li-ion conductivity, electrolyte decomposition, and interphase formation. Moreover, our methodology to nondestructively characterize buried interfaces and interphases in their native environment with nanoscale resolution is readily adaptable to a number of other electrochemical systems and battery chemistries.

42 ENGINEERING↗
DOE OSTI2025

ILAMBv2.7 benchmarking results comparing E3SMv2.1 land-atmosphere coupled (BGCv2LNDATM) and stand alone land (ELM) simulations with CMIP6 emission driven historical simulations

This dataset contains land model benchmarking results for the Energy Exascale Earth System Model version 2.1 (E3SMv2.1), including outputs from both coupled biogeochemistry simulations and stand-alone land model simulations. These results are compared against several emission-driven historical simulations from the Coupled Model Intercomparison Project Phase 6 (CMIP6). Benchmarking was conducted using the International Land Model Benchmarking (ILAMB) package, version 2.7 (ILAMBv2.7). CMIP6 model outputs were sourced from the Earth System Grid Federation (ESGF), while the E3SMv2.1 results were derived from raw model outputs. These outputs underwent processing steps such as time serialization, conservative regridding, and data standardization to ensure comparability. For spatial interpolation, the Earth System Modeling Framework (ESMF) tool, ESMF_RegridWeightGen, was employed to generate regridding weights, enabling the transformation of E3SM’s native cubed-sphere grid to a regular latitude-longitude grid.

Feng, Sha [PNNL]↗
NASA NTRS2010

Integration of In-Situ Resource Utilization Into Lunar/Mars Exploration Through Field Analogs

The NASA project to develop In-Situ Resource Utilization (ISRU) technologies, in partnership with commercial and international collaborators, has achieved full system demonstrations of oxygen production using native regolith simulants. These demonstrations included robotic extraction of material from the terrain, sealed encapsulation of material in a pressurized reactor; chemical extraction of oxygen from the material in the form of water, and the electrolysis of water into oxygen and hydrogen for storage and reuse. These successes have provided growing confidence in the prospects of ISRU oxygen production as a credible source for critical mission consumables in preparation for and during crewed missions to the moon and other destinations. Other ISRU processes, especially relevant to early lunar exploration scenarios, have also been shown to be practical, including the extraction of subsurface volatiles, especially water, and the thermal processing of surface materials for civil engineering uses and for thermal energy storage. This paper describes these recent achievements and current NASA ISRU development and demonstration activity. The ability to extract and process resources at the site of exploration into useful products such as propellants, life support and power system consumables; and radiation and rocket exhaust plume debris shielding, known as In-Situ Resource Utilization or ISRU, has the potential to significantly reduce the launch mass, risk, and cost of robotic and human exploration of space. The incorporation of ISRU into missions can also significantly influence technology selection and system development in other areas such as power, life support, and propulsion. For example. the ability to extract or produce large amounts of oxygen and/or water in-situ could minimize the need to completely close life support air and water processing system cycles, change thermal and radiation protection of habitats, and influence propellant selection for ascent vehicles and surface propulsive hoppers. While concepts and even laboratory work on evaluating and developing ISRU techniques such as oxygen extraction from lunar regolith have been going on since before the Apollo 11 Moon landing, no ISRU system has ever flown in space, and only recently have ISRU technologies been developed at a scale and at a system level that is relevant to actual robotic and human mission applications. Because ISRU hardware and systems have never been demonstrated or utilized before on robotic or human missions, architecture and mission planners and surface system hardware developers are hesitant to rely on ISRU products and services that are critical to mission and system implementation success. To build confidence in ISRU systems for future missions and assess how ISRU systems can best influence and integrate with other surface system elements, NASA, with international partners, are performing analog field tests to understand how to take advantage of ISRU capabilities and benefits with the minimum of risk associated with introducing this game-changing approach to exploration. This paper will describe and review the results of four analog field tests (Moses Lake in 6/08, Mauna Kea in 11/08. Flagstaff in 9/09; and Mauna Kea in 1/10) that have begun the process of integrating ISRU into robotic and human exploration systems and missions, and propose future ISRU-related analog field test activities that can be performed in collaboration with international space agencies.

Sanders, Gerald B.↗
DOE OSTI2022

Modelica-json: Transforming energy models to digitize the control delivery process

Building simulation models are typically not used to generate the documentation required for bidding and project delivery of commercial building systems, or for their semantic modeling and commissioning. This paper presents a software tool that aids in digitizing the control delivery process, spanning simulation during design to implementation and formal verification during commissioning. The tool can generate from Modelica models digital documentation of control sequences. This digital documentation, along with other project drawings and specifications can be used for project bidding. It can also be used for implementation of control sequences through machineto-machine translation to commercial legacy control products, for which we are currently developing the proposed ASHRAE Standard 231P based on the presented work. Moreover, as-installed control sequences can be formally verified against the design specification, and a semantic model in Brick can be exported to aid in configuration of building analytics and fault detection. The paper presents what we believe is the first translation of a Modelica-implemented control sequence to a native implementation on a commercial control platform, using the webCTRL product line from Automated Logic. The paper also shows how a webCTRL implementation can be formally verified against its Modelica specification. These use cases have all been demonstrated with a prototype implementation that is now being further developed.

Wetter, Michael↗
DOE OSTI2024

Novel Mito-Nuclear Combinations Facilitate the Global Invasion of a Major Agricultural Crop Pest

A fundamental understanding of the underlying mechanisms involved in biological invasions is crucial to developing effective risk assessment and control measures against invasive species. The fall armyworm (FAW), Spodoptera frugiperda, is a highly invasive pest that has rapidly spread from its native Americas into much of the Eastern Hemisphere, with a highly homogeneous nuclear genetic background. However, the exact mechanism behind its rapid introduction and propagation remains unclear. Here, a systematic investigation is conducted into the population dynamics of FAW in China from 2019 to 2021 and found that FAW individuals carrying “rice” mitochondria (FAW-mR) are more prevalent (>98%) than that with “corn” mitochondria (FAW-mC) at the initial stage of the invasion and in newly-occupied non-overwintering areas. Further fitness experiments show that the two hybrid-strains of FAW exhibit different adaptions in the new environment in China, and this may have been facilitated by amino acid changes in mitochondrial-encoded proteins. FAW-mR used increases energy metabolism, faster wing-beat frequencies, and lower wing loadings to drive greater flight performance and subsequent rapid colonization of new habitats. In contrast, FAW-mC individuals adapt with more relaxed mitochondria and shuttle energetics into maternal investment, observed as faster development rate and higher fecundity. The presence of two different mitochondria types within FAW has the potential to significantly expand the range of damage and enhance competitive advantage. Overall, the study describes a novel invasion mechanism displayed by the FAW population that facilitates its expansion and establishment in new environments.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

On-Demand Column Joining for High Energy Physics

As the Large Hadron Collider (LHC) transitions into the High-Luminosity LHC (HL-LHC) era, the volume of data to be processed is expected to increase significantly. The CMS Experiment currently utilizes various data formats, including AOD, MiniAOD, and NanoAOD, each with different levels of detail and storage requirements. This paper addresses the challenges of data duplication and storage inefficiencies in high-energy physics (HEP) analyses by proposing an on-demand column-joining solution. This approach aims to reduce data duplication by enabling the dynamic combination of NanoAOD data with auxiliary information from larger data tiers, such as MiniAOD. The proposed solution leverages Trino, a high-performance distributed SQL query engine, to perform efficient and scalable data joins. Benchmarks using CMS OpenData demonstrate the feasibility of this approach, showing that it can handle large datasets with low latency. Integration with the scikit-hep ecosystem and the coffea analysis framework is also discussed, highlighting the potential for seamless end-to-end data processing and analysis. Ongoing and future work focuses on expanding benchmarks, integrating ServiceX for data transformation, and exploring the use of native object storage solutions.

Manganelli, Nicholas [Northeastern U.]↗
DOE OSTI2021

Comparative geochemistry of flowback chemistry from the Utica/Point Pleasant and Marcellus formations

Flowback/Produced fluid samples were collected from several wells from two Utica/Point Pleasant (UPP) sites (UPPW and UPPS) in Ohio, and one Marcellus (Marcellus Shale Energy and Environment Laboratory (MSEEL)) site in West Virginia over a period of approximately two years. Although these formations have different ages, depositional environments, diagenetic histories, and geochemical and mineralogical compositions (i.e. the UPP is significantly more carbonate rich than the Marcellus which is more siliceous), analysis of trends in fluid species over time shows that, overall, the TDS and major solubilized elements (Na, Ca, Cl) in the UPP and Marcellus brines are remarkably similar. Total dissolved solutes (TDS) in these brines ranged from approximately 40 to 250 g/L salt, and in general, concentrations increased with time elapsed since natural gas well completion and stimulation. The behavior of Na, Br, and Cl suggests that the produced water signatures from these formations are largely derived from the native formational brines which display evidence of originating from evaporated seawater. There is a strong correlation between Cl and Br, indicating that both species behave conservatively, and the similarity among each of these brines suggests no appreciable contribution of salt from halite dissolution because Br is excluded from the halite structure. Cl/Br ratios in the brines range from ~80 to 120 (mg/L/mg/L). Other elements, such as K, which readily reacts between fluids and ion exchange sites on clays, generally exhibit conservative behavior for an individual site, but show significant variations among each of the different well pads. The concentrations of Sr and Ba vary dramatically among well sites, and increase with respect to Cl- over time, suggesting increasing solubilization, presumably from desorption from clay minerals or dissolution of carbonates or sulfates from the source formation(s). The UPPW well site has very low Ba due to high-sulfate input fluid, which resulted in precipitation of barite/celestite in the brines. In contrast the UPPS well site had elevated Sr (~ 3500 mg/L), presumably due to the use of Sr-rich recycled brine used in hydraulic fracturing. The Marcellus site had the highest Ba concentrations (up to 10 g/L) and highest Ba/Sr ratios in the fluids, due to the high concentration of barium in the Marcellus target (~ 1000 ppm, as compared to ~200 ppm in the UPP). These observations suggest that solutes in the FP fluids are derived from native brines, water-rock interactions that have occurred over geologic time scales, as well as some contribution from contemporaneous reactions in the subsurface. The results also show that the composition of the injected fluid can influence flowback fluid chemistry and possibly production efficiency.

58 GEOSCIENCES↗
DOE OSTI2025

Database of low‐temperature absorption and fluorescence spectra of native photosynthetic tetrapyrrole macrocycles

Low-temperature (77 K) absorption and fluorescence spectra of 12 naturally occurring photosynthetic tetrapyrrole macrocycles have been recorded in a frozen glass (2-methyltetrahydrofuran). The compounds encompass distinct chromophore classes: porphyrin, chlorophyll c 2 ; chlorin, chlorophylls a, b, d, f and bacteriochlorophylls c, d, e, f; and bacteriochlorin, bacteriochlorophylls a, b, g. The spectra are compared with those of the same pigment in liquid solution (predominantly 2-methyltetrahydrofuran) at room temperature (293 K). The measured Stokes shifts at 77 K across the 12 macrocycles range from ~30 to 300 cm −1 . The spectral data in digital form are made available as part of the PhotochemCAD databases. Literature searches have revealed extensive published data for Chl a (often in biological matrices) but at best rather limited data for less common macrocycles. The availability of a systematic collection of curated spectral data collected at low temperature should be useful for a variety of assessments, including reconstruction of absorption spectra of (bacterio)chlorophyll-containing protein complexes, vibrational analysis of absorption and fluorescence spectra, and calculations where knowledge of energy levels is important.

Niedzwiedzki, Dariusz M. [Washington University in↗
DOE OSTI2021

Optimizing pollinator conservation and crop yield among perennial bioenergy crops

In order to both combat the decline of biodiversity and produce food, fuel, and fiber for a growing human population, current agricultural landscapes must transition into diversified, multifunctional systems. Perennial cellulosic biofuel crops have potential to meet both of these challenges, acting as multifunctional systems that can enhance biodiversity. What is not well understood, and what we test here, are the tradeoffs among different perennial crops in their performance as biofuels and in biodiversity conservation. Working in an established bioenergy experiment with four native, perennial, cellulosic biofuel crop varieties - ranging from monoculture to diverse restoration planting - we tested the effect of biofuel crop management on flower communities, pollinator communities, and crop yield. The greatest abundance and diversity of pollinators and flowers were in treatments that were successional (unmanaged), followed by restored prairie (seeded mix of native grasses and forbs), switchgrass, and a mix of native grasses. However, biofuel crop yield was approximately the inverse, with native grasses having the highest yield, followed by switchgrass and prairie, then successional treatments. Restored prairie was the optimal biofuel crop when both pollinator conservation and crop yield are valued similarly. We add to mounting evidence that policy is needed to create sustainable markets that value the multifunctionality of perennial biofuel systems in order to achieve greater ecosystem services from agricultural landscapes.

09 BIOMASS FUELS↗
DOE OSTI2021

Degradation mechanisms of 1.3 μm C-doped quantum dot lasers grown on native substrate

Here, the aim of this paper is to analyse the degradation modes of 1.3 μm InAs quantum dot laser diodes (QD LDs) grown by using carbon as a p-type dopant, as an alternative to beryllium. The devices were stressed at high current densities, to favor the onset of excited-state (ES) emission, and to study the related degradation phenomena. The study of QD LDs is of fundamental importance for the photonic integrated circuits (PICs). The investigation is based on two types of stress tests: 1) a current step stress and 2) a constant current stress. With these experiments we demonstrate that a) the current is a determining factor for the onset of the ES during the operation of such devices. b) the onset of ES is responsible for a rapid quenching of the ground state (GS) emission. c) stress induces a significant increase in the threshold current of the devices, that is ascribed to the lowering of the injection efficiency, which in turn can be explained by the easier escape of carriers from quantum dots (QDs) from ES energy levels. d) the contribution of defects on the optical and electrical degradation is also discussed.

42 ENGINEERING↗
DOE OSTI2023

Thermal insulation versus capacitance: A simulation experiment comparing effects of shade and hyporheic exchange on daily and seasonal stream temperature cycles

In streams where water temperatures stress native biota, management of riparian shade or hyporheic exchange are both considered viable management strategies for reducing the peaks of daily and seasonal stream channel temperature cycles. Although shade and hyporheic exchange may have similar effects on stream temperatures, their mechanisms differ. Improved understanding of the heat-exchange mechanisms influenced by shade and hyporheic exchange will aid in the appropriate application of either stream temperature management strategy. To illustrate a conceptual model highlighting shade as ‘thermal insulation’ and hyporheic exchange imparting ‘thermal capacitance’ to a stream reach, we conducted an in-silico simulation modelling experiment increasing shade or hyporheic exchange parameters on an idealized, hypothetical stream. We assessed the potential effects of increasing shade or hyporheic exchange on a stream reach using an established process-based heat-energy budget model of stream-atmosphere heat exchange and incorporated an advection-driven hyporheic heat exchange routine. The model tracked heat transport through the hyporheic zone and exchange with the stream channel, while including the effects of hyporheic water age distribution on upwelling hyporheic temperatures. Results showed that shade and hyporheic exchange similarly damped diurnal temperature cycles and differentially altered seasonal cycles of our theoretical stream. In winter, hyporheic exchange warmed simulated channel temperatures whereas shade had little effect. In summer, both shade and hyporheic exchange cooled channel temperatures, though the effects of shade were more pronounced. Our simple-to-grasp analogies of ‘thermal insulation’ for shade effects and ‘thermal capacitance’ for hyporheic exchange effects on stream temperature encourage more accurate conceptualization of complex, dynamic heat exchange processes among the atmosphere, stream channel, and alluvial aquifer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Gas-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model

This report details a fully coupled neutronics thermal hydraulics reference plant model for a gas-cooled high-temperature pebble-bed reactor. The multiphysics model is developed on the Nuclear Regulatory Commission's Comprehensive Reactor Analysis Bundle (BlueCRAB) available on the Idaho National Laboratory high performance computer, which natively and seamlessly couples Griffin, Pronghorn, and the BISON MOOSE-based applications. Griffin provides the reactor physics capabilities including depletion to the equilibrium core, k-eigenvalue, adjoint, and transient solutions. Pronghorn solves the porous medium equations for the fluid regions and conduction in the solid regions. BISON solves thermal conduction problems for the average pebble and TRISO in the pebble-bed core thus providing the fuel and moderator spatial fields for each pebble burnup group. The neutronics feedback relies primarily on fuel and moderator temperatures. We present results for the coupled steady state equilibrium core and a protected loss of flow event. Although this model is to be considered prototypical with regard to the capabilities in BlueCRAB, its results are consistent with published work by the Institute of Nuclear and New Energy Technology (INET) in China and other research entities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Simulating Meson Scattering on Spin Quantum Simulators

Studying high-energy collisions of composite particles, such as hadrons and nuclei, is an outstanding goal for quantum simulators. However, preparation of hadronic wave packets has posed a significant challenge, due to the complexity of hadrons and the precise structure of wave packets. This has limited demonstrations of hadron scattering on quantum simulators to date. Observations of confinement and composite excitations in quantum spin systems have opened up the possibility to explore scattering dynamics in spin models. In this article, we develop two methods to create entangled spin states corresponding to wave packets of composite particles in analog quantum simulators of Ising spin Hamiltonians. One wave-packet preparation method uses the blockade effect enabled by beyond-nearest-neighbor Ising spin interactions. The other method utilizes a quantum-bus-mediated exchange, such as the native spin-phonon coupling in trapped-ion arrays. With a focus on trapped-ion simulators, we numerically benchmark both methods and show that high-fidelity wave packets can be achieved in near-term experiments. We numerically study scattering of wave packets for experimentally realizable parameters in the Ising model and find inelastic-scattering regimes, corresponding to particle production in the scattering event, with prominent and distinct experimental signals. Our proposal, therefore, demonstrates the potential of observing inelastic scattering in near-term quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enabling the broader adoption of fusion simulation on complex geometry

This project addressed a key barrier to advanced fusion and nuclear simulation: the difficulty of performing high-fidelity Monte Carlo neutronics directly on complex, real-world CAD geometry. Traditional workflows require engineers to rebuild CAD models as simplified constructive solid geometry, a time-consuming and error-prone process that limits design iteration and broader adoption of simulation tools. The goal of this Phase I SBIR was to make CAD-based neutronics practical, accessible, and robust for industrial and research users. During the project, Coreform significantly enhanced the Direct Accelerated Geometry Monte Carlo (DAGMC) workflow and fully integrated it into Coreform Cubit as a first-class capability. Major achievements include optimized material assignment and surface meshing workflows, substantial performance improvements to geometry imprinting and preparation, native export of DAGMC models, and new visualization tools to support OpenMC source definition and lost-particle debugging. Coreform also expanded Cubit’s capabilities as a full OpenMC preprocessor, including the ability to convert OpenMC constructive solid geometry models back into CAD for visualization, multiphysics coupling, and debugging. In collaboration with Argonne National Laboratory, the project delivered comprehensive new DAGMC documentation and training materials, transforming DAGMC from a research-oriented tool into a production-ready workflow. Results were disseminated through tutorials, conference training, and multiple well-attended webinars demonstrating integrated CAD-based neutronics and multiphysics workflows. Overall, this project demonstrated that high-fidelity Monte Carlo simulations can be performed directly on complex CAD geometry, reducing setup time, improving usability, and enabling faster, more informed design decisions for fusion and nuclear energy systems.

42 ENGINEERING↗
DOE OSTI2022

Comment on “Microhydration of Biomolecules: Revealing the Native Structures by Cold Ion IR Spectroscopy”

This paper presents a re-examination of the conclusions of a study reported in The Journal of Physical Chemistry Letters (Saparbaev et al., 2021, 12, 907) that compared the structure of microsolvated ions formed by electrospray ionization to those formed in the gas-phase via a previously published cryogenic ion trap approach. We conducted additional experiments that clearly show that most of the observed differences in the IR spectra can be accounted for by considering the different spectroscopic action schemes used to obtain them. In particular, the presence of the D 2 -tag induces shifts in some of the N-H and O-H peaks which need to be carefully considered before comparing spectra. Furthermore, once these spectral effects are taken into account, we show that both clustering approaches yields similar clusters structures for the small GlyH + (H 2 O)n species. Using unimolecular reaction rate theory, we also show that for the small complexes considered here, only the gas-phase equilibrium distribution of conformers should be expected in both experimental approaches. In addition, the barrier heights necessary to kinetically trap high-energy conformers at 298K is explored using a series of model polyalanine chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗