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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Citizen Green #1 Well : Sidewall Core Permeability Studies

This submission includes information on porosity & permeability measurements conducted on sidewall cores from the Citizen Green #1 well drilled on King Island, CA (API 07720688) as part of the WESTCARB partnership basin characterization effort. Cores were acquired with a rotary sidewall tool at a range of depths; only deeper cores were sufficiently consolidated for analysis. SidewallCoreFormationDepthNotes.xls provides details on available samples. Helium porosimetry, air permeability, and brine permeability measurements were conducted on all competent samples (~15). Samples were largely in the Mokelumne, H&T shale, and Starkey formations. All measurements were conducted by Core Laboratories (Bakersfield) on behalf of Lawrence Berkeley National Laboratory (LBNL) with final reports provided in November of 2012. Further measurements were conducted on some sidewalls with data in other submissions.

pemeability↗
DOE OSTI2021

Demystifying asynchronous I/O Interference in HPC applications

With increasing complexity of HPC workflows, data management services need to perform expensive I/O operations asynchronously in the background, aiming to overlap the I/O with the application runtime. However, this may cause interference due to competition for resources: CPU, memory/network bandwidth. The advent of multi-core architectures has exacerbated this problem, as many I/O operations are issued concurrently, thereby competing not only with the application but also among themselves. Furthermore, the interference patterns can dynamically change as a response to variations in application behavior and I/O subsystems (e.g. multiple users sharing a parallel file system). Without a thorough understanding, I/O operations may perform suboptimally, potentially even worse than in the blocking case. To fill this gap, here we investigate the causes and consequences of interference due to asynchronous I/O on HPC systems. Specifically, we focus on multi-core CPUs and memory bandwidth, isolating the interference due to each resource. Then, we perform an in-depth study to explain the interplay and contention in a variety of resource sharing scenarios such as varying priority and number of background I/O threads and different I/O strategies: sendfile, read/write, mmap/write underlining trade-offs. The insights from this study are important both to enable guided optimizations of existing background I/O, as well as to open new opportunities to design advanced asynchronous I/O strategies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

CdTe Core: Final Technical Report (FTR)

CdTe is presently the cost-leading thin-film PV technology, directly competing with Si at scale, even when domestically manufactured. While an impressive technology, its efficiency remains much below the detailed balance limit with the largest cause due to its low photovoltage and fill factor. To realize gains, the carrier concentration, minority carrier lifetime, and interface recombination all need to be improved simultaneously over historic levels. Using a new defect chemistry (group V doping instead of copper) has been identified as a viable route using single crystal systems. This project focused on implementing this new defect chemistry in scalable, polycrystalline thin-film photovoltaic CdTe devices with tasks focusing improvements to the front interface, absorber, and rear interface as well as capability development & stakeholder engagement. The goal of the project was to establish a strategy using devices, test structures, detailed characterization, and modeling to quantify the sources of losses in state-of-the-art CdTe photovoltaic devices. Using this strategy and advanced synthesis, losses at the front interface, absorber, and rear interface were worked on in parallel. The final objective was to significantly improve the voltage deficit in CdTe devices to enable improvements in photovoltage and efficiency that can be implemented by industry in the near-term. Over the course of the project, the team developed new characterization techniques, analysis, and modeling which were then applied to state-of-the-art materials generated internally and collaboratively. In particular to enable rapid progress, NREL worked closely with First Solar where NREL grew complete devices as well as ones that interleaved process steps where First Solar had completed different steps such as absorber growth or absorber growth and activation using their baseline methods. Using detailed characterization and analysis including photoemission, photoluminescence, and scanning probe techniques enabled understanding of the loss pathways and area for improvements in our own and First Solar s materials. Ultimately, this contributed to the first series of new world record CdTe efficiencies since 2016, culminating in a 23.1% certified cell that was P-doped along with As-doped cells of similar performance. Internally, NREL improved the statistical variation in baseline As-doped devices and improved average photovoltage by over 100 mV. This was done through an improvement in absorber quality, changed front interface, and improved back contact. In addition to materially improving the fabrication processes at NREL, characterization, analysis, and modeling were developed and disseminated. NREL also played a pivotal role in community building over the course of this project working closely with the Cadmium Telluride Accelerator Consortium. NREL worked in a series of collaborations with academic and industry partners, leveraging knowledge and innovations from this project, as well as helped organize a series of workshops to ensure rapid progress in the field. Working closely with the academic community has led to a dissemination of knowledge; working with First Solar as increased US competitiveness First Solar expanded domestic production to ~10 GW and opened new facilities.

14 SOLAR ENERGY↗
DOE OSTI2021

Sensitivity and reliability of key electrochemical markers for detecting lithium plating during extreme fast charging

Lithium plating is one of the key challenges for enabling extreme fast charging (XFC, ≤10 to 15 min charging at ≥6C) in graphite-based lithium-ion batteries. Significant R&D effort has been focused on how to mitigate Li plating. Parallel effort is also being devoted to developing methods to detect Li plating when and if it happens during fast charging. In that regard, electrochemical (EC) signature-based detection techniques are less resource intensive, more convenient, and more practical from an end-user application perspective. However, a comprehensive understanding of key plating related EC signatures for extreme fast charging is presently unavailable. In particular, there exist distinct issues of unreliability with key plating-related EC signatures—e.g., incremental capacity (dQ.dV -1 ), differential OCV (dOCV.dt -1 ), end of lithiation (EOL) rest voltage—at XFC conditions, and the underlying reasons have not been explored and identified methodically. Using a comprehensive test matrix and XFC conditions with Li/graphite half cells, this article highlights the unreliability issues associated with the EC Li plating diagnostics and explains the underlying root cause. This study finds distinct sensitivity and unreliability issues with plating related dQ.dV -1 , dOCV.dt -1 , and EOL rest voltage signatures with charging rates. Furthermore, the complex interaction between graphite and plated Li that happens through multiple competing mechanisms —Li stripping and chemical intercalation— at different charging rates is at the core of the sensitivity and unreliability issue.

25 ENERGY STORAGE↗
DOE OSTI2023

Supporting Risk-informed Decision-making During Reactor Accidents

Uncertainty in severe accident evolution and outcome is driven by event bifurcations that represent distinctive challenges to defensive layers and tend to promote the emergence of discrete classes of core damage and accident risk. This discrete set of "attractor" states arise from the complex networks of competing physical phenomena and conditional event cascades occurring as the overall system degrades – a process that yields increasing degrees of freedom and accident progression pathways. Characterization of these event spaces has proven elusive to more traditional data interrogation methods, but proves tractable by application of more advanced data collection and machine learning approaches. Through application of these approaches we demonstrate a conceptual framework that enables real-time/robust, risk-informed decision-making support to improve accident mitigation and encourage “graceful exits” during low probability, extreme events limiting accident consequences. In this analysis, we simulated over 8,000 short-term station blackout (STSBO) accidents with the state-of-the-art integral severe accident code, MELCOR, and demonstrate the potential for ML approaches to predict simulation outcomes. We chose to pair ML tools with interpretable and mechanistic event trees for the considered STSBO accident space to predict the likelihood of future event paths along the tree. In addition to the current state of the system, we use information from recent trajectories of temperature, pressure, and other physical features, combining both the current state and past trajectories to forecast future event paths. Finally, we simulate the random injection of variable amounts of water to quantify the efficacy of available actions at reducing risks along the many branches in the event tree. We identify scenarios and windows of opportunity to mitigate risk as well as scenarios in which such actions are unlikely to alter the accident end-state.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Multiple valence-space and core-excited band terminations in Ho and Er isotopes

High-spin structures of holmium (𝑍 = 67) and erbium (𝑍 = 68) isotopes are presented near mass 160, a region where collective and single-particle modes of excitation compete in the generation of angular momentum at the highest experimentally attainable spins in atomic nuclei. The level schemes of the 156,157,158 Ho isotopes have been significantly extended, reaching spins in the 40⁢ℏ to 55⁢ℏ range, through multiple experiments utilizing the Gammasphere spectrometer. In particular, several new noncollective band-terminating states are reported for these nuclei. The nature of these states, including both valence-space terminations and core-excited oblateconfigurations, is discussed in terms of proton particle-hole (p-h) excitations across the semimagic 𝑍 = 64 shell closure. Cranked-Nilsson–Strutinsky (CNS) calculations have been used to interpret the nature of these noncollective states. The corresponding terminating states in 154–159 Er are also included, providing a systematic description of band termination in this mass region. In addition, three weak rotational structures have been assigned to 157 Ho at the highest spins. These collective bands are proposed to be based on a triaxial strongly deformed nuclear shape, involving neutron p-h excitations across the 𝑁 = 82 shell gap.

150 ≤ A ≤ 189↗
DOE OSTI2021

Potent strategy towards strongly emissive nitroaromatics through a weakly electron-deficient core

Nitroaromatics seldom fluoresce. The importance of electron-deficient (n-type) conjugates, however, has inspired a number of strategies for suppressing the emission-quenching effects of the strongly electron-withdrawing nitro group. Here, we demonstrate how such strategies yield fluorescent nitroaryl derivatives of dipyrrolonaphthyridinedione (DPND). Nitro groups near the DPND core quench its fluorescence. Conversely, nitro groups placed farther from the core allow some of the highest fluorescence quantum yields ever recorded for nitroaromatics. This strategy of preventing the known processes that compete with photoemission, however, leads to the emergence of unprecedented alternative mechanisms for fluorescence quenching, involving transitions to dark nπ* singlet states and aborted photochemistry. Forming nπ* triplet states from ππ* singlets is a classical pathway for fluorescence quenching. In nitro-DPNDs, however, these ππ* and nπ* excited states are both singlets, and they are common for nitroaryl conjugates. Understanding the excited-state dynamics of such nitroaromatics is crucial for designing strongly fluorescent electron-deficient conjugates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Multi-cation perovskites prevent carrier reflection from grain surfaces

The composition of perovskite has been optimized combinatorially such that it often contains six components (A x B y C 1-x-y PbX z Y 3-z ) in state-of-art perovskite solar cells. Questions remain regarding the precise role of each component, and the lack of a mechanistic explanation limits the practical exploration of the large and growing chemical space. Here, aided by transient photoluminescence microscopy, we find that, in perovskite single crystals, carrier diffusivity is in fact independent of composition. In polycrystalline thin films, the different compositions play a crucial role in carrier diffusion. In this work, we report that methylammonium (MA)-based films show a high carrier diffusivity of 0.047 cm 2 s -1 , while MA-free mixed caesium-formamidinium (CsFA) films exhibit an order of magnitude lower diffusivity. Elemental composition studies show that CsFA grains display a graded composition. This curtails electron diffusion in these films, as seen in both vertical carrier transport and surface potential studies. Incorporation of MA leads to a uniform grain core-to-edge composition, giving rise to a diffusivity of 0.034 cm 2 s -1 in CsMAFA films. A model that invokes competing crystallization processes allows us to account for this finding, and suggests further strategies to achieve homogeneous crystallization for the benefit of perovskite optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

One-directional polarization transport in electron/nuclear spin chains with loss and gain

Understanding the joint dynamics of electron and nuclear spins is central to core concepts in solid-state magnetic resonance such as spin-lattice relaxation and dynamic nuclear polarization, but a generalization that capitalizes on competing polarization loss and gain channels is still lacking. Here, we study theoretically the non-Hermitian dynamics of hybrid electron/nuclear spin systems in the simultaneous presence of electron spin pumping and spin-lattice relaxation. Focusing on periodic, one-dimensional chains, we find that, by adjusting the electron spin pumping to a critical level, it is possible to steer the flow of nuclear polarization to create site-dependent distributions where either end of the array polarizes in opposite ways, irrespective of the initial state. By contrast, we show that ring-like patterns—where the limit nuclear polarization is uniform—exhibit a non-decaying, externally driven nuclear spin current. Interestingly, cyclic magnetic field modulation can render these processes largely robust to defects in the chain, a response featuring some interesting similarities—and differences—with recent findings in other non-Hermitian physical platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Citizen Green #1 Well: Quantitative XRD & Thin Section Data

This submission includes information on quantitative x-ray diffraction measurements and thin section photography conducted on sidewall cores from the Citizen Green #1 well drilled on King Island, CA (API 07720688) as part of the WESTCARB partnership basin characterization effort. Cores were acquired with a rotary sidewall tool at a range of depths; only deeper cores were sufficiently consolidated for analysis. SidewallCoreFormationDepthNotes.xls provides details on available samples. Helium porosimetry, air permeability, and brine permeability measurements were conducted on all competent samples (~15). Samples were largely in the Mokelumne, H&T shale, and Starkey formations. All measurements were conducted at Lawrence Berkeley National Laboratory.

Thin Section↗
DOE OSTI2020

Chapter 1: Introduction - Motivation of Polycrystalline Thin-Film Solar Cells

Thin-film solar cell development may be conceptualized as improving processes to lower costs and improve performance, with characterization as a guide along the way. Yet, pushing the boundaries of characterization is as much at the core of thin-film solar cell development as material synthesis. As PV continues to mature, there is an endless drive to improve performance to compete. Hence, PV technology is striving for increasing levels of perfection, requiring a corresponding sophistication in characterization and understanding. Consequently, the topic of this book -advanced characterization-is timely and critical to develop the potential of thin-film solar technology.

material synthesis↗
DOE OSTI2020

Imaging multiphoton ionization dynamics of CH 3 I at a high repetition rate XUV free-electron laser

XUV multiphoton ionization of molecules is commonly used in free-electron laser experiments to study charge transfer dynamics. However, molecular dissociation and electron dynamics, such as multiple photon absorption, Auger decay, and charge transfer, often happen on competing time scales, and the contributions of individual processes can be difficult to unravel. We experimentally investigate the Coulomb explosion dynamics of methyl iodide upon core–hole ionization of the shallow inner-shell of iodine (4d) and classically simulate the fragmentation by phenomenologically introducing ionization dynamics and charge transfer. Under our experimental conditions with medium fluence and relatively long XUV pulses (~75 fs), we find that fast Auger decay prior to charge transfer significantly contributes to the charging mechanism, leading to a yield enhancement of higher carbon charge states upon molecular dissociation. Furthermore, we argue for the existence of another charging mechanism for the weak fragmentation channels leading to triply charged carbon atoms. This study shows that classical simulations can be a useful tool to guide the quantum mechanical description of the femtosecond dynamics upon multiphoton absorption in molecular systems.

Optics↗
DOE OSTI2024

Effects of temperature inversion on densification in chemical vapor infiltration

In a classical chemical vapor infiltration (CVI) process, the competing effects of chemical kinetics and reagent gas transport lead to non–uniform depositions such that outer layers of a preform densify faster leaving the core highly porous. Currently, CVI must be performed at a sufficiently low temperature to achieve good densification quality which leads to high processing time and cost. Volumetric heating of the preform, especially through microwaves, can create temperature inversion such that the core is hotter than the outer surface and potentially, overcome the challenges associated with isothermal CVI. Direct numerical simulations (DNS) of densification under various such temperature distributions indicate that microwave heating in CVI processing can lead to better (uniform) densification of porous preforms. Here the role of key parameters describing the temperature distributions on the densification behavior is investigated. Strategic temporal control of the temperature distribution shows that processing times can be reduced by almost half while maintaining a good densification quality similar to that of low–temperature isothermal processing. Inside–out densification due to the inverted temperature profile is a key distinguishing characteristic of microwave assisted CVI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Increased replication of dissimilatory nitrate-reducing bacteria leads to decreased anammox bioreactor performance

Background: Anaerobic ammonium oxidation (anammox) is a biological process employed to remove reactive nitrogen from wastewater. While a substantial body of literature describes the performance of anammox bioreactors under various operational conditions and perturbations, few studies have resolved the metabolic roles of their core microbial community members. Results: Here, we used metagenomics to study the microbial community of a laboratory-scale anammox bioreactor from inoculation, through a performance destabilization event, to robust steady-state performance. Metabolic analyses revealed that nutrient acquisition from the environment is selected for in the anammox community. Dissimilatory nitrate reduction to ammonium (DNRA) was the primary nitrogen removal pathway that competed with anammox. Increased replication of bacteria capable of DNRA led to the out-competition of anammox bacteria, and the loss of the bioreactor's nitrogen removal capacity. These bacteria were highly associated with the anammox bacterium and considered part of the core microbial community. Conclusions: Our findings highlight the importance of metabolic interdependencies related to nitrogen- and carbon-cycling within anammox bioreactors and the potentially detrimental effects of bacteria that are otherwise considered core microbial community members.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Effect of anisotropic thermal transport on tearing mode stability in negative versus positive triangularity plasmas

The combined effects of anisotropic thermal transport and the plasma shaping, including negative triangularity, on the n = 1 (n is the toroidal mode number) tearing mode (TM) stability are numerically investigated utilizing the MARS-F code [Liu et al., Phys. Plasmas 7, 3681–3690 (2000)]. While varying the plasma boundary triangularity, the TM stability is found to be dictated by the competing effects of the Shafranov shift induced stabilization and the bad-curvature induced destabilization. The negative triangularity shape increases the Shafranov shift (stabilizing) in the plasma core but also enlarges bad-curvature regions (destabilizing) near the plasma edge, with the net effect being largely destabilizing for the TM as compared to the positive triangularity counter-part. Large negative triangularity however can also lead to more stabilization for the plasma core-localized TM. Anisotropic thermal transport reduces the stabilizing effect on the TM associated with the favorable averaged curvature, resulting in more unstable core-localized TMs in both negative and positive triangularity plasmas. But the opposite effect can also take place for the edge-localized TM in finite-pressure plasmas with negative triangularity.

Physics↗
DOE OSTI2023

De novo design of small beta barrel proteins

Small beta barrel proteins are attractive targets for computational design because of their considerable functional diversity despite their very small size (<70 amino acids). However, there are considerable challenges to designing such structures, and there has been little success thus far. Because of the small size, the hydrophobic core stabilizing the fold is necessarily very small, and the conformational strain of barrel closure can oppose folding; also intermolecular aggregation through free beta strand edges can compete with proper monomer folding. Here, we explore the de novo design of small beta barrel topologies using both Rosetta energy–based methods and deep learning approaches to design four small beta barrel folds: Src homology 3 (SH3) and oligonucleotide/oligosaccharide-binding (OB) topologies found in nature and five and six up-and-down-stranded barrels rarely if ever seen in nature. Both approaches yielded successful designs with high thermal stability and experimentally determined structures with less than 2.4 Å rmsd from the designed models. Using deep learning for backbone generation and Rosetta for sequence design yielded higher design success rates and increased structural diversity than Rosetta alone. The ability to design a large and structurally diverse set of small beta barrel proteins greatly increases the protein shape space available for designing binders to protein targets of interest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Modeling the Effects of Microwave Heating on Densification in Chemical Vapor Infiltration

Microwave heating has great potential to accelerate the synthesis of ceramic matrix composites (CMCs) by a process called Chemical Vapor Infiltration (CVI). In CVI, reactive gases ingress a porous preform and undergo chemical transformation to deposit solid ceramic phase within the pores at high temperature thus, densifying the preform. However, the competing effects of chemical kinetics and gas transport are known to result in non-uniform densification as the outer surfaces of the preform experience faster depositions compared to the core. Achieving spatial temperature control plays a key role improving the densification quality. Microwave heating can potentially create temperature inversion such that the core of the preform is hotter than the outer surface and subsequently, lead to improved densification while keeping the manufacturing times and costs low. In the present work, a computational modeling strategy has been developed that accounts for the key physical phenomena responsible for densification of porous preforms using microwave heating. Specifically, a chemical kinetics model has been formulated for Silicon Carbide (SiC) deposition from MTS/H2 precursor. The model is implemented in a pore-resolved reactive transport solver, Quilt. The CVI simulations are performed for several conditions. Initially, parameterized temperature control is imposed to identify optimum conditions for good densification quality at a fraction of processing time. Further, simulations of microwave heating of porous SiC preforms are performed using OpenFOAM. A strategy to achieve and enhance temperature inversion is identified. The resulting temperature profiles are used in the pore-resolved densification simulations to analyze the densification behavior. It is observed that the temperature inversion achieved by microwave heating leads to significant improvements in densification quality and at the same time, keeps the manufacturing time low.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Grid-Ready Energy Analytics Training with Data (“GREAT with Data”)

GridEd is a collaborative educational initiative consisting of the Electric Power Research Institute (EPRI), 5 Partner Universities (Stony Brook University, The University of Texas at Austin, University of California – Riverside, Virginia Tech, Washington State University), and participating industry sponsors. This educational initiative focuses on developing and training the next generation of power engineers so they can help shape the electric grid of the future by anticipating and fulfilling the needs of changing electric industry requirements. GridEd is leveraging electric industry research to educate a future electric grid workforce by empowering new and continuing education students, not only to become competent and well-informed engineers, but also to participate and influence major technological, social, and policy decisions that address critical global challenges. GridEd’s activities are centered around four core pillars: Enhancement of university power systems engineering curricula; Professional development and training for a diverse electric industry workforce; Stimulating students to join the movement for the next generation of power engineers, and; Improve workforce development efforts in the electric utility industry. Major accomplishments over the course of the project were: Over 50 unique professional short courses were delivered by more than 30 instructors across the GridEd network; Over 3,600 unique learners, many who took multiple courses, received more than 27,000 professional development hours (PDH) and over 1,000 certificates of completion; Approximately 2,900 unique learners undertook a course that was offered LIVE online or in-person; Approximately 700 unique learners undertook a course that was offered as computer-based training (CBT); Over 35 unique university courses were delivered by more than 30 instructors to 1,500 university students across the GridEd network; One-hundred-and-fifty-seven (157) students were funded to completed 43 student projects in topics of power systems and data science, and; Six (6) Historically Black Colleges and Universities (HBCUs) recruited as Affiliate Universities via Utility Partners. The professional training initiative and workforce development activities launched by this project will be sustained through EPRI’s collaborative business model with industry. Stimulating students to join the power engineering workforce of the future and the enhancement of tertiary training may continue to need government support.

14 SOLAR ENERGY↗