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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 919 records · Page 51

Neutrons Image Additive Manufactured Turbine Blade in 3-D

The video displays the Inconel 718 Turbine Blade made by Additive Manufacturing. First a gray scale neutron computed tomogram (CT) is displayed with transparency in order to show the internal structure. Then the neutron CT is overlapped with the engineering drawing that was used to print the part and a comparison of external and internal structures is possible. This provides a map of the accuracy of the printed turbine (printing tolerance). Internal surface roughness can also be observed. Credits: Experimental Measurements: Hassina Z. Bilheaux, Video and Printing Tolerance Analysis: Jean C. Bilheaux

42 ENGINEERING↗

Data-driven enhancement of coherent structure-based models for predicting instantaneous wall turbulence

Predictions of the spatial representation of instantaneous wall-bounded flows, via coherent structure-based models, are highly sensitive to the geometry of the representative structures employed by them. In this study, we propose a methodology to extract the three-dimensional (3-D) geometry of the statistically significant eddies from multi-point wall-turbulence datasets, for direct implementation into these models to improve their predictions. The methodology is employed here for reconstructing a 3-D statistical picture of the inertial wall coherent turbulence for all canonical wall-bounded flows, across a decade of friction Reynolds number (Re T ). These structures are responsible for the Re T -dependence of the skin-friction drag and also facilitate the inner-outer interactions, making them key targets of structure-based models. The empirical analysis brings out the geometric self-similarity of the large-scale wall-coherent motions and also suggests the hairpin packet as the representative flow structure for all wall-bounded flows, thereby aligning with the framework on which the attached eddy model (AEM) is based. The same framework is extended here to also model the very-large-scaled motions, with a consideration of their differences in internal versus external flows. Implementation of the empirically-obtained geometric scalings for these large structures into the AEM is shown to enhance the instantaneous flow predictions for all three velocity components. Finally, an active flow control system driven by the same geometric scalings is conceptualized, towards favourably altering the influence of the wall coherent motions on the skin-friction drag.

42 ENGINEERING↗

Large eddy simulation of a reacting spray flame with multiple realizations under compression ignition engine conditions

An n-dodecane spray flame (Spray A from Engine Combustion Network) was simulated using a detailed combustion model along with a dynamic structure LES model to evaluate its performance at engine-relevant conditions and understand the transient behavior of this turbulent flame. The liquid spray was treated with a traditional Lagrangian method and the gas-phase reaction was modeled using a detailed combustion model. A 103-species skeletal mechanism was used for the n-dodecane chemical kinetic model. Significantly different flame structures and ignition processes are observed for the LES compared to those of RANS predictions. The LES data suggests that the first ignition initiates in lean mixture and propagates to rich mixture, and the main ignition happens in rich mixture, preferable less than 0.14 in mixture fraction space. LES was observed to have multiple ignition spots in the mixing layer simultaneously while the main ignition initiates in a clearly asymmetric fashion. The temporal flame development also indicates the flame stabilization mechanism is auto-ignition controlled and modulated by flame propagation. Soot predictions by LES present much better agreement with experiments compared to RANS both qualitatively and quantitatively. Multiple realizations for LES were performed to understand the realization to realization variation and to establish best practices for ensemble-averaging diesel spray flames. The relevance index analysis suggests that an average of 2 and 5 realizations can reach 99\% of similarity to the target average of 16 realizations on the temperature and mixture fraction fields, respectively. However, more realizations are necessary for OH and soot mass fraction due to their high fluctuations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Formation and surface melting of nanoparticle superlattices in a solution

The wisdom in the saying of “There are no two snowflakes alike” lies in the importance of history or kinetic pathways in the phase transitions of solids. Likewise, “artificial solids,” namely superlattices consisting of functional nanoparticles, have lattice size, surface morphology, crystallinity, symmetry, and structural reconfiguration (for example, transition into a disordered state) highly dependent on the kinetic pathways as the nanoparticles interact with each other in solution [1]. Great progresses have been made in understanding the formation pathways of superlattices using liquid-phase transmission electron microscopy (TEM) [2-4]. For example, by tracking single nanoparticle’s trajectories, especially aided by U-net neural network-based machine learning, previous studies mapped the fundamental nanoparticle interactions at nanometer resolution [5]. Nonclassical, two-step nucleation pathway has also been elucidated in the system of nanoprisms, by optimizing protocols such as loading nanoparticle suspensions over the supersaturation threshold and minimizing particle‒substrate interaction [2]. Surface morphologies or exposed facets of superlattices have been shown to follow the principles of Wulff construction rule, where the facet-dependent surface energy can be measured based on the capillary wave theory [4]. However, the reverse process of crystallization of superlattices, the conversion from crystalline to disordered state, has been much less explored. On one hand, the melting of nanoparticle superlattices can provide a preferred pathway to induce structural reorganization or shuffling of building blocks for them to transform into different types of crystal structures. On the other hand, understanding nanoscale superlattice melting and comparing such behaviors with the prevailing surface melting theories developed for atomic/molecular solids can provide a potent way to engineer phase transitions of supra- and hierarchical structures constructed from nanoscale entities (e.g., DNA-coated nanoparticles, proteins), for their applications in reprogrammable and switchable materials with multifunctional properties [6, 7]. The experimental challenges to observe melting of superlattices are twofold. Practically it is difficult to load the initial superlattice form, in an intact manner, into the highly confined liquid-phase TEM chamber for in-situ observation. Here, the triggering of melting also needs meticulous manipulation of nanoparticle concentration, interparticle interaction, and solution environment.

Kim, Ahyoung↗

Synthesis and Polymorph Manipulation of FeSe 2 Monolayers

Polymorph engineering involves the manipulation of material properties through controlled structural modification and is a candidate technique for creating unique two-dimensional transition metal dichalcogenide (TMDC) nanodevices. Despite its promise, polymorph engineering of magnetic TMDC monolayers has not yet been demonstrated. Here we grow FeSe 2 monolayers via molecular beam epitaxy and find that they have great promise for magnetic polymorph engineering. Using scanning tunneling microscopy (STM) and spectroscopy (STS), we find that FeSe 2 monolayers predominantly display a 1T' structural polymorph at 5 K. Application of voltage pulses from an STM tip causes a local, reversible transition from the 1T' phase to the 1T phase. Density functional theory calculations suggest that this single-layer structural phase transition is accompanied by a magnetic transition from an antiferromagnetic to a ferromagnetic configuration. In conclusion, these results open new possibilities for creating functional magnetic devices with TMDC monolayers via polymorph engineering.

36 MATERIALS SCIENCE↗

A coordination-based model for transition metal alloy nanoparticles

We present a simple approach for predicting the relative energies of bimetallic nanoparticles spanning a wide-ranging combinatorial space, using only the identity and nearest-neighbor coordination number of individual metal atoms as independent parameters. By performing straightforward metal atom adsorption calculations on surface slab models, we parameterize expressions for the energy of metal atoms as a function of their coordination number in 21 bimetallic pairings of fcc metals. Here, we rigorously establish the transferability of our model by predicting relative energies of a series of nanoparticles across a large number of morphologies, sizes, atomic compositions, and arrangements. The model is particularly accurate in predicting atomic rearrangements at or near the metal surfaces, which is essential for its potential applications when studying segregation phenomena or dynamic processes in heterogeneous catalysis. By rapidly forecasting site stabilities with atomic specificity across generic structural and compositional features, our model is able to reverse engineer thermodynamically feasible motifs of active sites in bimetallic nanoparticles through robust property ⇔ structure relations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Understanding the Origin of Irreversible Capacity loss in Non-Carbonized Carbonate - based Metal Organic Framework (MOF) Sulfur hosts for Lithium - Sulfur battery

Li-Sulfur (Li-S) batteries are emergent next-generation energy storage devices due to their very high specific energy density (~2567 Wh g -1 ) but are limited by polysulfide dissolution issues. In this paper, chemically synthesized sulfur containing non-carbonized metal organic framework (S-MOF) cathodes show initial specific capacities of 1476 mAh g -1 stabilizing at ~609 mAh g -1 with almost no fade for over 200 cycles. Post-cycled separators of the S – MOF cathodes display complete absence of polysulfides after cycle 1, 20 and 200, respectively. It was identified that the occurrence of carbonate species in the MOF structure resulted in the formation of C-S bonded species causing retention of polysulfide at the electrode surface ensuring long-term stability. However, this observed capacity drop during the first 10 cycles is attributed to the oxidation of some of the infiltrated sulfur by the MOF as determined by electrochemical and X-ray photoelectron spectroscopy (XPS) analyses. Nevertheless, the negligible fade rate (0.0014% cycle -1 ) and complete prevention of polysulfide dissolution renders these cathodes most promising candidates for Li-S batteries. Finally, understanding of this transformation behavior in sulfur-containing MOF is essential to engineer chemically-bonded host-structures capable of efficient polysulfide trapping, a key pathway to establishing novel platforms for achieving high power Li – S batteries.

25 ENERGY STORAGE↗

ECAR-6589 Rev 0 Reflector Support Structure Analysis

The purpose of this ECAR is to document compliance with best engineering practices, ANSI/AISC N690 and the seismic requirements of IBC-2015 for the Reflector Support Structure of the MARVEL microreactor.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Structural Design of a 1/5th Scale Gravo-Aeroelastically Scaled Wind Turbine Demonstrator Blade for Field Testing

This paper presents the structural design of a 21-meter 1/5th scale SUMR demonstrator (SUMR-D) blade, which was designed to replicate the full-scale behavior of a 104-meter SUMR13 initial blade rated at 13.2 MW. This is a challenging structural design as two competing objectives were required including the traditional safety objectives and novel scaling objectives based on gravo-aeroelastic scaling (GAS) requirements. To satisfy the two competing requirements, the spar cap, shear webs and materials were optimized while also ensuring a manufacturable and cost-effective design solution. Based on the wind turbine operating conditions of the test site, which is the NWTC, the blade was analyzed under the extreme loading case and corresponding safety factors were applied. The final blade model had an acceptable maximum strain, buckling performance, and displayed a safe level of deflection under the extreme loading condition. The flutter speed and fatigue life of the blade were also vetted. The mode shape was analyzed for the installation of the blade sensors. This paper documents the structural design process of SUMR-D to achieve both the safety and scaling objectives. At the end, we provide an acceptable solution to control blade mass, limiting the blade deflection, blade max strain and buckling under extreme loading condition by optimizing spar cap, shear web, and core materials while satisfying scaling requirements.

17 WIND ENERGY↗

On the Development of Order and Interfaces during the Growth of Ultrathin La 2 CuO 4 Films by Molecular Beam Epitaxy

While the atomic structure of interfaces in complex oxide heterostructures created by epitaxial growth has been investigated extensively, few studies have been conducted on how interfaces form and restructure at the initial stage of film growth. The dynamic aspects of the growth behavior can strongly influence the final interfacial atomic structure, which may lead to the emergence of interface-specific properties, such as the rise of interfacial superconductivity between certain Ruddlesden-Popper oxide materials. In this report, the structural development of La2CuO 4 thin films grown by molecular beam epitaxy on a LaSrAlO 4 substrate is investigated by X-ray diffraction measurements with rapid scans over a volume of reciprocal space. This method provides far more detailed information on interface formation than traditional fixed-point measurements. The results show that the atomic structure of the interface becomes fully established after just a single unit cell of growth. Interestingly, restructuring continues to occur within the topmost half to one unit cell of the film during the deposition process. However, diffraction intensity oscillations from both reflection high-energy electron and X-ray measurements stabilize only after the growth of two unit cells, indicating that the growth front morphology continues to evolve until the start of the third unit cell. This multimodal investigation provides insights into the atomic processes taking place during layered oxide interface formation, including the dynamical rearrangement of LaO and CuO 2 layers. Such information is not only relevant to the engineering and optimization of functional layer structures but can also be critical for ultrathin films.

36 MATERIALS SCIENCE↗

Effect of Alkylsilyl Side‐Chain Structure on Photovoltaic Properties of Conjugated Polymer Donors

Abstract Side‐chain engineering is an important strategy for optimizing photovoltaic properties of organic photovoltaic materials. In this work, the effect of alkylsilyl side‐chain structure on the photovoltaic properties of medium bandgap conjugated polymer donors is studied by synthesizing four new polymers J70 , J72 , J73 , and J74 on the basis of highly efficient polymer donor J71 by changing alkyl substituents of the alkylsilyl side chains of the polymers. And the photovoltaic properties of the five polymers are studied by fabricating polymer solar cells (PSCs) with the polymers as donor and an n‐type organic semiconductor (n‐OS) m ‐ITIC as acceptor. It is found that the shorter and linear alkylsilyl side chain could afford ordered molecular packing, stronger absorption coefficient, higher charge carrier mobility, thus results in higher J sc and fill factor values in the corresponding PSCs. While the polymers with longer or branched alkyl substituents in the trialkylsilyl group show lower‐lying highest occupied molecular orbital energy levels which leads to higher V oc of the PSCs. The PSCs based on J70 : m ‐ITIC and J71 : m ‐ITIC achieve power conversion efficiency (PCE) of 11.62 and 12.05%, respectively, which are among the top values of the PSCs reported in the literatures so far.

Bin, Haijun↗

FAST.Farm Development and Validation of Structural Load Prediction Against Large Eddy Simulations

FAST.Farm is a mid-fidelity engineering tool developed by the National Renewable Energy Laboratory targeted at accurately and efficiently predicting wind turbine power production and structural loading in wind farm settings, including wake interactions between turbines. FAST.Farm is based on several principles of the dynamic wake meandering (DWM) model, but also addresses limitations of previous DWM implementations. Previous FAST.Farm studies have shown the similarities and differences between FAST.Farm and large eddy simulations for rigid turbine cases. The objective of this work is to quantify the ability of FAST.Farm to accurately predict turbine structural response in a small wind farm. This is done by comparing FAST.Farm structural response to SOWFA-OpenFAST results for three laterally-aligned turbines. The purpose of this study is to characterize the similarities and differences between FAST.Farm and a higher fidelity model for predicting turbine structural response in a wind farm for differing atmospheric inflows. Strong statistical agreement was found between FAST.Farm and SOWFA-OpenFAST structural response for the non-waked upstream turbine, and good agreement was found for the downstream turbines for most structural quantities. Higher differences were seen for downstream turbines with low ambient turbulence intensity or yawed turbines, suggesting areas for FAST.Farm wake dynamics modeling improvements. For all cases and turbines, small statistical differences were seen between blade deflections and bending moments, with larger differences for tower-top and tower-base bending moments. Overall, the results establish confidence for applying FAST.Farm to wind farm power and loads analyses and identify areas where further model validations and model improvements should be targeted.

49 EE - Wind and Water Power Program - Wind (EE-4W↗

Oxygen Release Degradation in Li–Ion Battery Cathode Materials: Mechanisms and Mitigating Approaches

Widespread application of Li–ion batteries (LIBs) in large–scale transportation and grid storage systems requires highly stable and safe performance of the batteries in prolonged and diverse service conditions. Oxygen release from oxygen–containing positive electrode materials is one of the major structural degradations resulting in rapid capacity/voltage fading of the battery and triggering the parasitic thermal runaway events. Herein, the authors summarize the recent progress in understanding the mechanisms of the oxygen release phenomena and correlative structural degradations observed in four major groups of cathode materials: layered, spinel, olivine, and Li–rich cathodes. In addition, the engineering and materials design approaches that improve the structural integrity of the cathode materials and minimize the detrimental O 2 evolution reaction are summarized. As a result, the authors believe that this review can guide researchers on developing mitigation strategies for the design of next–generation oxygen–containing cathode materials where the oxygen release is no longer a major degradation issue.

25 ENERGY STORAGE↗

A sucrose-binding site provides a lead towards an isoform-specific inhibitor of the cancer-associated enzyme carbonic anhydrase IX

Human carbonic anhydrase (CA; EC 4.2.1.1) isoform IX (CA IX) is an extracellular zinc metalloenzyme that catalyzes the reversible hydration of CO 2 to HCO 3 $-$ , thereby playing a role in pH regulation. The majority of normal functioning cells exhibit low-level expression of CA IX. However, in cancer cells CA IX is upregulated as a consequence of a metabolic transition known as the Warburg effect. The upregulation of CA IX for cancer progression has drawn interest in it being a potential therapeutic target. CA IX is a transmembrane protein, and its purification, yield and crystallization have proven challenging to structure-based drug design, whereas the closely related cytosolic soluble isoform CA II can be expressed and crystallized with ease. Therefore, we have utilized structural alignments and site-directed mutagenesis to engineer a CA II that mimics the active site of CA IX. In this paper, the X-ray crystal structure of this CA IX mimic in complex with sucrose is presented and has been refined to a resolution of 1.5 Å, an R cryst of 18.0% and an R free of 21.2%. Finally, the binding of sucrose at the entrance to the active site of the CA IX mimic, and not CA II, in a non-inhibitory mechanism provides a novel carbohydrate moiety binding site that could be further exploited to design isoform-specific inhibitors of CA IX.

59 BASIC BIOLOGICAL SCIENCES↗

Volumetric additive manufacturing via tomographic reconstruction

Additive manufacturing promises enormous geometrical freedom and the potential to combine materials for complex functions. The speed, geometry, and surface quality limitations of additive processes are linked to their reliance on material layering. We demonstrated concurrent printing of all points within a three-dimensional object by illuminating a rotating volume of photosensitive material with a dynamically evolving light pattern. We printed features as small as 0.3 millimeters in engineering acrylate polymers and printed soft structures with exceptionally smooth surfaces into a gelatin methacrylate hydrogel. Our process enables us to construct components that encase other preexisting solid objects, allowing for multimaterial fabrication. We developed models to describe speed and spatial resolution capabilities and demonstrated printing times of 30 to 120 seconds for diverse centimeter-scale objects.

42 ENGINEERING↗

Broad Distribution of Local Polar States Generates Large Electrothermal Properties in Pb-Free Relaxor Ferroelectrics

Electrothermal energy conversion provides attractive solutions for global energy management, such as energy harvesting from waste heat using pyroelectric energy conversion (PEC) and efficient cooling of portable electronics or data servers using the electrocaloric effect. Relaxor ferroelectrics are attractive for electrothermal energy conversion because of their large pyroelectric coefficients over a wide temperature range. Although Pb-based relaxors are well-known, toxicity concerns have mandated the intense search for Pb-free alternatives. Here, we engineered (Ba,Ca)TiO 3 -based relaxors based on a multisite doping strategy, which show promising electrothermal performance, viz. a maximum PEC efficiency of 14% and electrocaloric refrigeration capacity of 115 J/kg. Using local-scale structural analysis, we provide an atomistic model for large electrothermal properties in the newly designed Pb-free ferroelectrics, whereby a temperature-independent continuous distribution of cation displacement directions creates easy pathways for microscopic polarization reorientation. This research provides key structural insight for future atomic-scale engineering of environmentally sustainable ferroelectrics in energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multidisciplinary concurrent optimization framework for multi-phase building design process

Modern day building design projects require multidisciplinary expertise from architects and engineers across various phases of the design (conceptual, preliminary, and detailed) and construction processes. The Architecture Engineering and Construction (AEC) community has recently shifted gears toward leveraging design optimization techniques to make well-informed decisions in the design of buildings. However, most of the building design optimization efforts are either multidisciplinary optimization confined to just a specific design phase (conceptual/preliminary/detailed) or single disciplinary optimization (structural/thermal/daylighting/energy) spanning across multiple phases. Complexity in changing the optimization setup as the design progresses through subsequent phases, interoperability issues between modeling and physics-based analysis tools used at later stages, and the lack of an appropriate level of design detail to get meaningful results from these sophisticated analysis tools are few challenges that limit multi-phase multidisciplinary design optimization (MDO) in the AEC field. Here this paper proposes a computational building design platform leveraging concurrent engineering techniques such as interactive problem structuring, simulation-based optimization using meta models for energy and daylighting (machine learning based) and tradespace visualization. The proposed multi-phase concurrent MDO framework is demonstrated by using it to design and optimize a sample office building for energy and daylighting objectives across multiple phases. Furthermore, limitations of the proposed framework and future avenues of research are listed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Local Electronic Structure Changes in Polycrystalline CdTe with CdCl 2 Treatment and Air Exposure

Postdeposition CdCl 2 treatment of polycrystalline CdTe is known to increase the photovoltaic device efficiency. However, the precise chemical, structural, and electronic changes that underpin this improvement are still debated. In this work, spectroscopic photoemission electron microscopy was used to spatially map the vacuum level and ionization energy of CdTe films, enabling the identification of electronic structure variations between grains and grain boundaries (GBs). In vacuo preparation and inert transfer of oxide-free CdTe surfaces isolated the separate effects of CdCl 2 treatment and ambient oxygen exposure. Qualitatively, grain boundaries displayed lower work function and downward band bending relative to grain interiors, but only after air exposure of CdCl 2 -treated CdTe. Analysis of numerous space charge regions at grain boundaries showed an average depletion width of 290 nm and an average band bending magnitude of 70 meV, corresponding to a GB trap density of 10 11 cm –2 and a net carrier density of 10 15 cm –3 . Finally, these results suggest that both CdCl 2 treatment and oxygen exposure may be independently tuned to enhance the CdTe photovoltaic performance by engineering the interface and bulk electronic structure.

36 MATERIALS SCIENCE↗