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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A mechanistic study of the dopant-induced breakdown in halide perovskites using solid state energy storage devices

Doping halide perovskites (HPs) with extrinsic species, such as alkali metal ions, plays a critical, albeit often elusive role in optimising optoelectronic devices. Here, we use solid state lithium ion battery inspired devices with a polyethylene oxide-based polymer electrolyte to dope HPs controllably with lithium ions. We perform a suite of operando material analysis techniques while dynamically varying Li doping concentrations. We determine and quantify three doping regimes; a safe regime, with doping concentrations of <10 20 cm –3 (2% Li : Pb mol%) in which the HP may be modified without detrimental effect to its structure; a minor decomposition regime, in which the HP is partially transformed but remains the dominant species; and a major decomposition regime in which the perovskite is superseded by new phases. We provide a mechanistic description of the processes mediating between each stage and find evidence for metallic Pb (0) , LiBr and LiPbBr 2 as final decomposition products. Combining results from synchrotron X-ray diffraction measurements with in situ photoluminescence and optical reflection microscopy studies, we distinguish the influences of free charge carriers and intercalated lithium independently. We find that the charge density is equally as important as the geometric considerations of the dopant species and thereby provide a quantitative framework upon which the future design of doped-perovskite energy devices should be based.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Impact of Uncertainty on Energy Storage Operation Decisions: Motivation and Framework

Energy Storage Systems (ESSs) are gaining great attention, as they can help operate grid power grids more reliably. The ESS acquisition and operation is motivated by the economics revolving around its provided services and revenue streams. These economics are greatly impacted by uncertainties in predicting the parameters which influence the ESS operation. The main goal of this paper is in addressing these uncertainties. We organize sources of uncertainties which directly impact the value-driven operation of the ESS and propose a framework which combines the uncertain requirements from processes both internal and external to ESS.

Hanif, Sarmad↗
DOE OSTI2020

Experimental testing of hypotheses for temperature‐ and pH ‐based niche specialization of ammonia oxidizing archaea and bacteria

Summary Investigation of niche specialization in microbial communities is important in assessing consequences of environmental change for ecosystem processes. Ammonia oxidizing bacteria (AOB) and archaea (AOA) present a convenient model for studying niche specialization. They coexist in most soils and effects of soil characteristics on their relative abundances have been studied extensively. This study integrated published information on the influence of temperature and pH on AOB and AOA into several hypotheses, generating predictions that were tested in soil microcosms. The influence of perturbations in temperature was determined in pH 4.5, 6 and 7.5 soils and perturbations in pH were investigated at 15°C, 25°C and 35°C. AO activities were determined by analysing changes in amoA gene and transcript abundances, stable isotope probing and nitrate production. Experimental data supported major predictions of the effects of temperature and pH, but with several significant discrepancies, some of which may have resulted from experimental limitations. The study also provided evidence for unpredicted activity of AOB in pH 4.5 soil. Other discrepancies highlighted important deficiencies in current knowledge, particularly lack of consideration of niche overlap and the need to consider combinations of factors when assessing the influence of environmental change on microbial communities and their activities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Progressive and instantaneous nature of lithium nucleation discovered by dynamic and operando imaging

The understanding of lithium (Li) nucleation and growth is important to design better electrodes for high-performance batteries. However, the study of Li nucleation process is still limited because of the lack of imaging tools that can provide information of the entire dynamic process. We developed and used an operando reflection interference microscope (RIM) that enables real-time imaging and tracking the Li nucleation dynamics at a single nanoparticle level. This dynamic and operando imaging platform provides us with critical capabilities to continuously monitor and study the Li nucleation process. We find that the formation of initial Li nuclei is not at the exact same time point, and Li nucleation process shows the properties of both progressive and instantaneous nucleation. In addition, the RIM allows us to track the individual Li nucleus’s growth and extract spatially resolved overpotential map. The nonuniform overpotential map indicates that the localized electrochemical environments substantially influence the Li nucleation.

25 ENERGY STORAGE↗
DOE OSTI2025

Fitness For Service Assessment of a Corroded Heat Exchanger

Within the Fermi National Accelerator complex, there exist various water systems that support accelerator operations. One of these systems is extremely vital to the operation of the machine; that is the cooling system. The cooling system consists of nine relatively large heat exchangers that take untreated pond water and use it to cool the process fluid that further cools machine components. Over the 30 years these heat exchangers have been in operation, they have undergone significant material loss on the channels. This material loss, due to various forms of corrosion such as galvanic and microbiologically influenced corrosion (MIC) and possibly others, has deteriorated more than 80% of the nominal wall thickness of some of the exchangers and placed them in a questionable state. ASME FFS-1 (API 579) has been applied to address the condition of the heat exchangers due to their noncompliance with the governing code, BPVC Sec. VIII Div. 1. The assessments encompassed ASME FFS-1 parts 4: General Metal Loss and 9: Crack Like Flaw using level 1, 2, and 3 analysis techniques based on inspection data obtained by API 510 inspections. Level 1 and 2 assessments were deemed unfit for the corroded regions due to their location relative to a major structural discontinuity (channel to tube-sheet joint), so a level 3 analysis was conducted according to ASME Sec. VIII Div. 2 (design by analysis) rules for pressure vessels. Supplemental information included pond water tests to determine an accurate future corrosion allowance due to lacking inspection history. A leak before break (LBB) route was chosen to evaluate the possibility of leaking prior to the onset of failure. The analysis of one heat exchanger shows that the possibility the channel will develop a pinhole leak over 2.5 more years of operation should not be overlooked, but burst was unlikely from operation. The use of fracture mechanics show, that if a through-wall crack were to develop, it would not propagate further than the channel geometry and cause a leak not greater than 35 GPM. Using ASME Section XI Code Case N-705-1, allowing us to operate with a leak until the next outage given certain operating conditions and developing a leak mitigation procedure, this heat exchanger is deemed fit-for-service.

Humenik, Alex [Fermilab]↗
DOE OSTI2026

VIC-Global Parameter Dataset Sensitivity with the Variable Infiltration Capacity Model: Evaluating the importance of dynamic land surface parameters when using the VIC-Global parameter dataset

Accurate prediction of runoff is essential to water resources management, flood risk assessment, and ecosystem protection. However, many hydrological models still have relatively substantial limitations when representing the influence of land use and land cover (LULC) on runoff generation and routing. Changes in LULC, such as deforestation, urban expansion, agricultural intensification, and wetland loss, have been shown to alter the water balance at the land surface through fundamental hydrologic processes (e.g., interception, infiltration, evapotranspiration, and soil storage). However, it remains an open question what the exact magnitude and timing of these impacts are for the spatial and temporal scales commonly used in engineering applications. In this analysis we focus on one aspect of recent LULC change for assessing human impacts, which is urbanization. Specifically we seek to determine the impacts of urbanization on the magnitude and timing of surface runoff and baseflow in HUC-12 basins in Clark County, Nevada which has experienced rapid urbanization. We use the Variable Infiltration Capacity (VIC) hydrology model with a widely used off-the-shelf dataset of land surface parameters, VIC-Global, both of which have been commonly used in the past for water and energy balance modeling for large scale hydrologic studies. We examine two scenarios where the first scenario removes all urbanized land cover and parameterizes those areas of the basins as barren or open shrubland. The second scenario tests the opposite case where all areas of the basins are classified as urban regardless of their present classification. The results from the VIC model show there is a low sensitivity for daily surface runoff between scenarios. The daily baseflow values indicate similar low sensitivity to the classification change during specific periods, but then have substantial differences during other period when large precipitation events are occurring. This is likely due to the assumed parameter values for the urban land cover classification made by the VIC-Global dataset. Using a static land cover parameterization is reasonable for large domain hydrology models that are being used for near-term planning horizons (<30 years). However, longer planning horizons where feedbacks between the atmosphere and land surface are important, especially in transient climate situations, considerations for how to update land surface parameters should be incorporated.

42 ENGINEERING↗
DOE OSTI2022

Age and chemistry of dissolved organic carbon reveal enhanced leaching of ancient labile carbon at the permafrost thaw zone

Abstract. Climate change will alter the balance between frozen and thawed conditions in Arctic systems. Increased temperatures will make the extensive northern permafrost carbon stock vulnerable to decomposition and translocation. Production, cycling, and transport of dissolved organic carbon (DOC) are crucial processes for high-latitude ecosystem carbon loss that result in considerable export off the Arctic landscape. To identify where and under what conditions permafrost DOC is mobilized in an Arctic headwater catchment, we measured radiocarbon (14C) of DOC and assessed DOC composition with ultraviolet–visible spectroscopy (UV–Vis) of surface waters and shallow and deep subsurface porewaters from 17 drainages in the Barrow Environmental Observatory in Alaska. Samples were collected in July and September 2013 to assess changes in age and chemistry of DOC over time. DOC age was highly variable ranging from modern (19 ‰ Δ14C) to approximately 7000 BP (−583 ‰ Δ14C). DOC age increased with depth, over the summer as the active layer deepened, and with increasing drainage size. DOC quality indicators reflected a DOC source rich in high molecular-weight and aromatic compounds, characteristics consistent with vegetation-derived organic matter that had undergone little microbial processing, throughout the summer and a weak relationship with DOC age. In deep porewaters, DOC age was also correlated with several biogeochemical indicators (including dissolved methane concentration, δ13C, and the apparent fractionation factor), suggesting a coupling between carbon and redox biogeochemistry influencing methane production. In the drained thawed lake basins included in this study, DOC concentrations and contributions of vegetation-derived organic matter declined with increasing basin age. The weak relationship between DOC age and chemistry and consistency in DOC chemical indicators over the summer suggest a high lability of old DOC released by thawing permafrost.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Investigating coastal backwater effects and flooding in the coastal zone using a global river transport model on an unstructured mesh

Abstract. Coastal backwater effects are caused by the downstream water level increase as a result of elevated sea level, high river discharge and their compounding influence. Such effects have crucial impacts on floods in densely populated regions but have not been well represented in large-scale river models used in Earth system models (ESMs), partly due to model mesh deficiency and oversimplifications of river hydrodynamics. Using two mid-Atlantic river basins as a testbed, we perform the first attempt to simulate the backwater effects comprehensively over a coastal region using the MOSART river transport model under an ESM framework, i.e., Energy Exascale Earth System Model (E3SM) configured on a regionally refined unstructured mesh, with a focus on understanding the backwater drivers and their long-term variations. By including sea level variations at the river downstream boundary, the model performance in capturing backwaters is greatly improved. We also propose a new flood event selection scheme to facilitate the decomposition of backwater drivers into different components. Our results show that while storm surge is a key driver, the influence of extreme discharge cannot be neglected, particularly when the river drains to a narrow river-like estuary. Compound flooding, while not necessarily increasing the flood peaks, exacerbates the flood risk by extending the duration of multiple coastal and fluvial processes. Furthermore, our simulations and analysis highlight the increasing strength of backwater effects due to sea level rise and more frequent storm surge during 1990–2019. Thus, backwaters need to be properly represented in ESMs to improve the predictive understanding of coastal flooding.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Review: Induced Seismicity During Geoenergy Development—A Hydromechanical Perspective

The basic triggering mechanism underlying induced seismicity traces back to the mid-1960s that relied on the process of pore-fluid pressure diffusion. The last decade has experienced a renaissance of induced seismicity research and data proliferation. An unprecedent opportunity is presented to us to synthesize the robust growth in knowledge. The objective of this article is to provide a concise review of the triggering mechanisms of induced earthquakes with a focus on hydro-mechanical processes. Four mechanisms are reviewed: pore-fluid pressure diffusion, poroelastic stress, Coulomb static stress transfer, and aseismic slip. For each, an introduction of the concept is presented, followed by case studies. Diving into these mechanisms sheds light on several outstanding questions. For example, why did some earthquakes occur far from fluid injection or after injection stopped? Our review converges on the following conclusions: (a) Pore-fluid pressure diffusion remains a basic mechanism for initiating inducing seismicity in the near-field. (b) Poroelastic stresses and aseismic slip play an important role in inducing seismicity in regions beyond the influence of pore-fluid pressure diffusion. (c) Coulomb static stress transfer from earlier seismicity is shown to be a viable mechanism for increasing stresses on mainshock faults. (d) Multiple mechanisms have operated concurrently or consecutively at most induced seismicity sites. (e) Carbon dioxide injection is succeeding without inducing earthquakes and much can be learned from its success. Future research opportunities exist in deepening the understanding of physical and chemical processes in the nexus of geoenergy development and fluid motion in the Earth’s crust.

58 GEOSCIENCES↗
DOE OSTI2020

Predicting Geometric Influences in Metal Additive Manufacturing

Metal additive manufacturing (AM) has evolved from scientific curiosity to a potential paradigm shift in materials manufacturing owing to its ability to control microstructure and fabricate complex geometries. However, geometry, often ignored as a variable, can have a significant impact on microstructure evolution, thereby indirectly limiting the design flexibility offered by AM. Currently, the process of retaining microstructure with changing geometry relies on trial and error-based processing followed by microstructural evaluation that places significant demands on time and costs associated with experimentation and characterization. We demonstrate herein that lightweight thermal models can be effectively used to predict microstructural changes with geometry. These models can in turn be used as precursors to developing geometry independent scan strategies and achieve microstructure control in various alloy systems. Even if the thermal signatures predicted by the model are not accurate, scan strategies can be developed to mimic the thermal conditions during initial process development. We present a case study on one of the most studied AM alloys: Ti-6Al-4V.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids

The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural features. Machine learning techniques such as neural networks offer a ubiquitous method to develop models for physical processes. Limiting what kind of microstructural information is used as an input and assessing normalized changes in network error, the relative importance of different mechanisms can be inferred. Here we utilize binned, initial density information as network inputs to predict local shock heating in a granular high explosive trained from large-scale molecular dynamics simulations. In this study, the spatial extent of the density field used in the network is altered to assess the importance and relevant length scales of the physical mechanisms in play, where different microstructural features result in different predictive capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Positive Role of Fluorine Impurity in Recovered LiNi 0.6 Co 0.2 Mn 0.2 O 2 Cathode Materials

Lithium-ion battery (LIB) recycling is considered as an important component to enable industry sustainability. A massive number of LIBs in portable electronics, electric vehicles, and grid storage will eventually end up as wastes, leading to serious economic and environmental problems. Hence, tremendous efforts have been made to improve the hydrometallurgical recycling process because it is the most promising option for handling end-of-life LIBs owing to its wide applicability, low cost, and high productivity. Despite these advantages, some extra elements (Al, Fe, C, F, and so forth) remain as impurities in the removal process and are retained in the solution, which is a great challenge to obtain high-quality cathode materials. In this work, the impacts caused by fluorine impurity on the LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) cathode are intensively investigated via hydrometallurgical coprecipitation for the first time. Our results show that up to 1 at. % fluorine impurity brings a positive influence on the recovered material due to a higher Ni 2+ ratio on the surface of cathode particles. In addition, the presence of fluoride ions during coprecipitation could lead to the formation of holes in cathode particles, which improves the rate capability and cyclability dramatically. Compared to the virgin material, the capacity of the NCM622 material with 0.2 at. % fluorine impurity is boosted by ~8% (167.7 mA h/g) with a remarkable capacity retention of 98.0% after 100 cycles at 0.33 C. Besides, the cathode with 0.2 at. % fluorine impurity shows a far better rate performance, especially at high rates (~7% increased at 5 C) than that of virgin. Furthermore, these results convince that a low concentration of fluorine impurity is desirable in the hydrometallurgical recycling process. More importantly, this study offers implications in the design of high-performance NCM622 cathode materials via coprecipitation production with ion doping in the near future.

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

Dislocation‐Driven Formation of Oriented Macroperiodic Metastructures of Curved Single Crystal Lattices in Glass

Abstract Single crystals fabricated in glass by localized heating can develop uniquely deformed lattices stabilized by the surrounding amorphous medium. The development of lattice curvature appears to be intrinsic to the crystal growth process in some systems, while the result of the locally changing crystallography in others. In this work, a model laser‐fabricated rotating lattice Sb 2 S 3 crystal grown in stoichiometric glass is used to demonstrate fabrication of novel macroperiodic metastructures that utilize intrinsic lattice curvature superimposed with subtle crystallographic influences. The limited availability of slip systems drives the lattice curvature magnitude to vary with crystal growth direction, maximizing for lattices aligned with the predominant Burgers vector along with corresponding increases in dislocation density. Misaligned lattice orientations form smaller secondary lattice curvatures arising from misaligned Burgers vectors with further elastic contributions. Over extended crystal growth, these secondary components align the lattice to rotate about either the <001> or <010> crystal axes forming repeating metastructures of lattice orientation with periodicity 20–160 microns in length. The mechanistic approach used in this work may be expanded to other systems with known slip systems to better understand and design macroperiodic metastructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sample screening of uranium ore concentrates using portable spectrophotometers: investigating the correlation between visible colors and chemical signatures

A research collaboration between the Japan Atomic Energy Agency and the Department of Energy’s National Nuclear Security Administration examined nuclear forensic signatures and analytical methods for tracing the origins of uranium ore concentrates (UOCs). Here, this study focuses on utilizing portable spectrophotometers capable of reflectance measurements in the visible light spectrum as a potential rapid screening tool for nuclear forensics analysis. Unlike laboratory-based near-infrared spectroscopy or digital image analysis, this research investigated the potential to correlate visible color measurements with key nuclear forensics signatures using seven types of UOC samples with known origins and three UOC certified reference materials. Results demonstrated that distinct color groups, quantified using CIELAB values, correlated with major uranium compounds. Furthermore, the findings indicated that trace elements can influence the UOC colors, providing additional insights into material characteristics. Although this approach requires further validation across a broader range of UOC species, this study demonstrated that simple colorimetric analysis using visible spectrophotometry, which does not require complex sample preparation or data processing, can serve as a practical and novel rapid tool for preliminary screening and attribution in nuclear forensics investigations.

and nuclear chemistry↗
DOE OSTI2021

Mica filled polyetherketoneketones for material extrusion 3D printing

Polyetherketoneketone (PEKK) has superior physical properties to most available thermoplastics compatible with material extrusion-based 3D printing, including analogs in the polyaryletherketone (PAEK) family. To date, the performance of fused filament fabrication (FFF) compatible PEKK has been detailed primarily as a function of varying the isomer ratios composing the co-polymer structure. The strategy to form blends or composites with PEKK for FFF is attractive for further tailoring of performance in application, yet has received limited attention. Here, we report the integration of three grades of mica platelets into PEKK at 10% and 30% mass loadings to generate an array of filament feedstocks that were then used to print objects with a simple FFF machine. The effects of mica coating chemistry and surface treatment on the compatibility with PEKK and resulting properties are described. Mica fillers at both loadings have only subtle influence on the FFF relevant melt rheological properties inherent to PEKK. Pigment micas at high loadings can lower the melting temperature of PEKK (up to 19 ºC) without shifting its glass transition temperature and inhibit much of the undesirable crystallization occurring during processing with unfilled PEKK. The printed composites were effectively cold crystallized post-printing, affording crystalline fractions up to 90% relative to unfilled PEKK with increased dimensional stabilities. All micas, when used as fillers in low and high relative PEKK crystallinities, significantly increased the tensile modulus (as high as 126% or to 7.31 GPa) of parts in correlation to the loading. Furthermore, the underlying microstructural features of a printed composite were compared to unfilled PEKK by use of a high-resolution helical micro-computed tomography instrument. Practically, pigment micas can confer a wide range of rich colors to 3D-printed PEKK.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Arbuscular mycorrhizal fungal community responses to drought and nitrogen fertilization in switchgrass stands

Anthropogenic global change is increasing the severity and frequency of abiotic stresses such as drought that are likely to affect soil communities. Arbuscular mycorrhizal fungi (AMF) play important roles in many soil processes, so it is important to understand how drought affects AMF biodiversity. This is especially relevant in agricultural systems where crops rely on AMF associations for water and nutrient uptake, and where management decisions such as crop selection and fertilizer application may influence how the AMF community responds to drought. In this study, we examined the effects of reduced precipitation and nitrogen fertilization on AMF richness, community composition, and root and soil colonization in monocultures of two cultivars of switchgrass (Panicum virgatum) grown for bioenergy feedstock. We conducted a two-year field experiment using rain-out shelters to manipulate precipitation in mature stands of switchgrass growing in a long-term nitrogen fertilization (0 or 56 kg N ha –1 ) experiment at the W.K. Kellogg Biological Station Long-Term Ecological Research site in Michigan, USA. We expected that AMF richness and colonization would decrease due to drought, as predicted by the stress exclusion hypothesis. Contrary to our expectations, we found that drought stress increased AMF species richness in fertilized plots by 15%; there was no effect of drought on AMF richness in unfertilized plots. Drought also significantly altered AMF community composition, primarily due to increases in Rhizophagus taxa abundance, and reduced AMF root colonization in switchgrass by 6%. We also found variation in AMF richness and colonization across switchgrass cultivars as well as sampling dates. Furthermore, the changes in AMF richness and composition that we observed in this study may have implications for perennial bioenergy feedstock selection and management as changes in AMF communities may feedback to affect host plants.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Very high cycle fatigue characteristics of laser beam powder bed fused AlSi10Mg: A systematic evaluation of part geometry

This study explores the influence of geometry and part size on defect distribution, melt pool size, and mechanical characteristics in laser beam powder bed fused (LB-PBF) AlSi10Mg. Five distinct geometries—hourglass, small rod, small block, large block, and large rod—were fabricated under identical process parameters. Fully reversed ultrasonic fatigue testing, operating at a frequency of 20 kHz, was conducted to assess the very high cycle fatigue properties. The findings indicated that part geometry had a major impact on the fatigue properties of the material in the very high cycle fatigue regime. Specimens machined from large rods and large blocks had the lowest porosity and highest fatigue resistance. Microstructural analysis indicated that hourglass, small rod, and small block specimens had shallower melt pools and overlap depths compared to other geometries. This observation suggests a higher cooling rate in specimens with smaller cross-sectional areas, leading to the increased presence of entrapped gas pores and a lack of fusion defects. Understanding the relationship between part geometry and fatigue properties in LB-PBF components offers insights for optimizing design and manufacturing processes in additive manufacturing applications.

AlSi10Mg↗
DOE OSTI2023

Materials for Chiral Light Control

Solution-processable semiconductors based on small molecules, polymers or halide perovskites combine sustainable manufacturing with exceptional optoelectronic properties that can be chemically tailored to achieve flexible and highly efficient optoelectronic and photonic devices. A new exciting research direction is the study of the influence of chirality on light-matter interactions in these soft materials and its exploitation for the simultaneous control of charge, spin and light. In this Viewpoint, researchers working on different types of chiral semiconductors discuss the most interesting directions in this rapidly expanding field.

chiral↗