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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Efficient co-solution of time step size and independent state in simulations of fluid-driven fracture propagation with embedded meshes

Here we present an efficient time-continuation scheme for fluid-driven fracture propagation problems in the extended finite element method framework. The approach applies a monolithic solution strategy to a fully coupled and implicit approximation of hydro-mechanical systems in conjunction with simultaneous linear elastic propagation of multiple fractures. At the end of each time step, the process ensures that the weakest fracture tip is in an equilibrium propagation regime. Furthermore, the solution process provides an initialization procedure for the newly created fracture spaces and an a priori estimate of the stress intensity factor growth rate, improving simulation robustness, and efficiency. The solution process is validated using the Kristianovich-Geertsma-de Klerk analytical solution under the toughness- and viscosity-dominated regimes. It is also extended to and demonstrated on problems with multiple fractures undergoing simultaneous propagation with stress shadow interactions. Numerical examples demonstrate that the solution process can reduce the required computational cost by one order of magnitude compared to other existing methods.

42 ENGINEERING↗
DOE OSTI2020

Molecular subtyping reveals immune alterations in IDH wild‐type lower‐grade diffuse glioma

Abstract Isocitrate dehydrogenase ( IDH ) wild‐type diffuse lower‐grade glioma (LGG) is usually associated with poor outcome, but there have been disputes over its clinical outcome and classification. We present here a robust gene expression‐based molecular classification of IDH wild‐type diffuse LGG into two subtypes with distinct biological and clinical features. A discovery cohort of 49 IDH wild‐type diffuse LGGs from the Chinese Glioma Genome Atlas (CGGA) was subjected to clustering and function analysis. Seventy‐three tumors from The Cancer Genome Atlas (TCGA) were used to validate our findings. Consensus clustering of transcriptional data uncovered concordant classification of two robust and prognostically significant subtypes of IDH wild‐type LGG. Subtype 1, associated with poorer outcomes, was characterized by significantly higher immune and cytolytic scores, M2 macrophages, and up‐regulation of immune exhaustion markers, while Subtype 2, which had elevated lymphocytes and plasma cells, showed relatively favorable survival. Somatic alteration analysis revealed that Subtype 1 showed more frequently deleted regions, such as the locus of CDKN2A / CDKN2B , DMRTA1 , C9orf53 , and MTAP . Furthermore, we developed and validated a five‐gene signature for better application of this acquired stratification. Our data demonstrate the biological and prognostic heterogeneity within IDH wild‐type diffuse LGGs and deepen our molecular understandi‐g of this tumor entity. © 2020 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.

Wu, Fan↗
DOE OSTI2025

An alternative pocket for binding the N‐degrons by the UBR1 and UBR2 ubiquitin E3 ligases

The UBR family of ubiquitin ligases binds to N-termini of their targets (known as N-degron) to induce their ubiquitination and degradation via a conserved domain known as UBR-box. UBR1 and UBR2 share the highest sequence homology among the family, and substantial structural studies were previously performed for substrate binding by the UBR-boxes of UBR1 and UBR2. Here, we describe a new pocket in the UBR-boxes of UBR1 and UBR2 for binding the second residues of N-degrons through determining five co-crystal structures of the UBR-boxes with various N-degron peptides. Together with binding affinities measured by fluorescence polarization, we show that the two highly homologous UBR-boxes can interact with the second residue of an N-degron differently. In addition, the UBR-boxes undergo different conformational changes when binding N-degrons. Furthermore, we demonstrate that the sidechain of the third amino acid of an N-degron has no contribution to binding the UBR-boxes. These findings represent a new conceptual advancement for the UBR E3 ligases and the new insights described here can be leveraged for developing their selective ligands for research and potential therapies.

N-end rule↗
DOE OSTI2021

Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment

Here we present the results for CAPRI Round 50, the fourth joint CASP-CAPRI protein assembly prediction challenge. The Round comprised a total of twelve targets, including six dimers, three trimers, and three higher-order oligomers. Four of these were easy targets, for which good structural templates were available either for the full assembly, or for the main interfaces (of the higher-order oligomers). Eight were difficult targets for which only distantly related templates were found for the individual subunits. Twenty-five CAPRI groups including eight automatic servers submitted ~1250 models per target. Twenty groups including six servers participated in the CAPRI scoring challenge submitted ~190 models per target. The accuracy of the predicted models was evaluated using the classical CAPRI criteria. The prediction performance was measured by a weighted scoring scheme that takes into account the number of models of acceptable quality or higher submitted by each group as part of their five top-ranking models. Compared to the previous CASP-CAPRI challenge, top performing groups submitted such models for a larger fraction (70–75%) of the targets in this Round, but fewer of these models were of high accuracy. Scorer groups achieved stronger performance with more groups submitting correct models for 70–80% of the targets or achieving high accuracy predictions. Servers performed less well in general, except for the MDOCKPP and LZERD servers, who performed on par with human groups. In addition to these results, major advances in methodology are discussed, providing an informative overview of where the prediction of protein assemblies currently stands.

protein complexes↗
DOE OSTI2021

Chemical compositions, pharmacological activities, quality control studies of Erycibes plants, and the development of their substitutes

Erycibes are members of the Convolvulaceae family, including more than 10 species worldwide that are distributed in tropical Asia. Some Erycibes species have long been used as traditional remedies for rheumatoid arthritis, fever, hepatitis, and liver injury in China and Thailand. A total of 152 compounds from Erycibes plants have been isolated and identified, categorized as flavonoids, coumarins, quinic acid derivatives, lignans, and alkaloids. Coumarins are the characteristic and active constituents of this species, including scopoletin and scopolin. Modern pharmacological studies have shown that the extracts and bioactive components of Erycibes plants exhibit several biological activities, including antiinflammatory, analgesic, hepatoprotective, anti‐gout, antitumor, antioxidation, and other therapeutic effects. However, in recent years, due to destructive exploitation and utilization, some Erycibes plants' natural resources have become rare or endangered. Developing substitutes is a strategy to alleviate the pressure on those endangered medicinal plant resources. To provide a scientific basis for the development and protection of those threatened Erycibes species, this review summarized the current status of the chemical compositions, pharmacological activities, quality control studies, and the development of substitutes for Erycibes plants. In particular, the rationale for use of Porana sinensis currently on the market is discussed.

Peng, Yu↗
DOE OSTI2020

Room‐Temperature Skyrmion Thermopower in Fe 3 Sn 2

Abstract We present the room‐temperature thermoelectric signature of skyrmion bubbles. This is observed in Fe 3 Sn 2 , a Kagome Dirac crystal with massive Dirac fermions that features a high‐temperature skyrmion phase. The room‐temperature skyrmion bubbles show magnetic‐field dependence of the wavevector whereas the thermopower is dominated by the electronic diffusion mechanism, allowing for the skyrmionic bubble detection. The results pave the way for future skyrmion‐based devices based on the manipulation of the thermal gradient.

Du, Qianheng↗
DOE OSTI2021

Atomistic Mechanics of Torn Back Folded Edges of Triangular Voids in Monolayer WS 2

Triangular nanovoids in 2D materials transition metal dichalcogenides have vertex points that cause stress concentration and lead to sharp crack propagation and failure. Here, the atomistic mechanics of back folding around triangular nanovoids in monolayer WS 2 sheets is examined. Combining atomic-resolution images from annular dark-field scanning transmission electron microscopy with reactive molecular modelling, it is revealed that the folding edge formation has statistical preferences under geometric conditions based on the orientation mismatch. It is further investigated how loading directions and strong interlayer friction, interplay with WS 2 lattice's crack preference, govern the deformation and fracture pattern around folding edges. Finally, these results provide fundamental insights into the combination of fracture and folding in flexible monolayer crystals and the resultant Moiré lattices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synchrotron X‐Ray‐Driven Nitrogen Reduction on an AgCu Thin Film

Abstract Nitrogen (N 2 ) is an essential element for life, but kinetically stable N 2 in the atmosphere needs to be reduced to biologically available forms as a nutrient for organisms. Abiotic nitrogen fixation is critical to the origin of life on the early Earth, which is due to lightning or mineral‐based reduction. Here, synchrotron X‐ray‐induced silver nitrate formation on a silver copper (AgCu) thin‐film is reported. Time‐resolved X‐ray diffraction measurements show that under intense X‐ray exposure, initially formed silver oxides (AgOx) are quickly converted to silver nitrate (AgNO 3 ). Interestingly, AgNO 3 is first formed in its high‐temperature phase with a space group of R3cH , which gradually transforms to the room temperature phase with a space group of Pbca under continuous X‐ray irradiation. The result not only provides a new clue about the abiotic nitrogen reduction prior to life but also demonstrates a novel strategy of materials synthesis using synchrotron X‐rays.

Hui, Jian↗
DOE OSTI2023

Reversible Iron Oxyfluoride (FeOF)–Graphene Composites as Sustainable Cathodes for High Energy Density Lithium Batteries

Two large barriers are impeding the wide implementation of electric vehicles, namely driving-range and cost, primarily due to the low specific energy and high cost of mono-valence cathodes used in lithium-ion batteries. Iron is the ideal element for cathode materials considering its abundance, low cost and toxicity. However, the poor reversibility of (de)lithiation and low electronic conductivity prevent iron-based high specific energy multi-valence conversion cathodes from practical applications. In this work, a sustainable FeOF nanocomposite is developed with extraordinary performance. The specific capacity and energy reach 621 mAh g –1 and 1124 Wh kg –1 with more than 100 cycles, which triples the specific capacity, and doubles the specific energy of current mono-valence intercalation LiCoO 2 . This is the result of an effective approach, combing the nanostructured FeOF with graphene, realized by making the (de)lithiation reversible by immobilizing FeOF nanoparticles and the discharge products over the graphene surface and providing the interparticle electric conduction. Importantly, it demonstrates that introducing small amount of graphene can create new materials with desired properties, opening a new avenue for altering the (de)lithiation process. Finally, such extraordinary performance represents a significant breakthrough in developing sustainable conversion materials, eventually overcoming the driving range and cost barriers.

25 ENERGY STORAGE↗
DOE OSTI2023

Sequential Separation of Linear, Mono–, and Di–Branched Hexane Isomers on a Robust Coordination Polymer with Nonbonding Flexibility

Efficient separation of hexane isomers is a crucial process for upgrading gasoline. Herein, the sequential separation of linear, mono-, and di-branched hexane isomers by a robust stacked 1D coordination polymer termed as Mn-dhbq ([Mn(dhbq)(H 2 O) 2 ], H 2 dhbq = 2,5-dihydroxy-1,4-benzoquinone) is reported. The interchain space of the activated polymer is of optimal aperture size (5.58 Å) that could exclude 2,3-dimethylbutane, while the chain structure can discriminate n-hexane with high capacity (1.53 mmol g –1 at 393 K, 6.67 kPa) by high-density open metal sites (5.18 mmol g –1 ). With the temperature- and adsorbate-dependent swelling of interchain spaces, the affinity between 3-methylpentane and Mn-dhbq can be deliberately controlled from sorption to exclusion, and thus a complete separation of ternary mixture can be achieved. Column breakthrough experiments confirm the excellent separation performance of Mn-dhbq. Furthermore, the ultrahigh stability and easy scalability further highlight the application prospect of Mn-dhbq for separation of hexane isomers.

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

Synthesis of Free-Standing Pd-Ni-P Metallic Glass Nanoparticles with Durable Medium-Range Ordered Structure for Enhanced Electrocatalytic Properties

Topologically disordered metallic glass nanoparticles (MGNPs) with highly active and tailorable surface chemistries have immense potential for functional uses. The synthesis of free-standing MGNPs is crucial and intensively pursued because their activity strongly depends on their exposed surfaces. Herein, a novel laser-evaporated inert-gas condensation method is designed and successfully developed for synthesizing free-standing MGNPs without substrates or capping agents, which is implemented via pulse laser-induced atomic vapor deposition under an inert helium atmosphere. In this way, the metallic atoms vaporized from the targets collide with helium atoms and then condense into short-range-order (SRO) clusters, which mutually assemble to form the MGNPs. Using this method, free-standing Pd 40 Ni 40 P 20 MGNPs with a spherical morphology are synthesized, which demonstrates satisfactory electrocatalytic activity and durability in oxygen reduction reactions. Moreover, local structure investigations using synchrotron pair distribution function techniques reveal the transformation of SRO cluster connection motifs of the MGNPs from face-sharing to edge-sharing modes during cyclic voltammetry cycles, which enhances the electrochemical stability by blocking crystallization. Further, this approach provides a general strategy for preparing free-standing MGNPs with high surface activities, which may have widespread functional applications

36 MATERIALS SCIENCE↗
DOE OSTI2023

Whole-Voltage-Range Solid-Solution Reaction in Layered Oxide Cathode of Sodium-Ion Batteries

Layered manganese-based oxides (LMOs) are promising cathode materials for sodium-ion batteries (SIBs) due to their versatile structures. However, the Jahn–Teller effect of Mn 3+ induces severe distortion of MnO 6 octahedra, and the resultant low symmetry is responsible for the gliding of MnO 2 layers and then inferior multiple-phase transitions upon Na + extraction/insertion. Here, hexagonal P2-Na 0.643 Li 0.078 Mn 0.827 Ti 0.095 O 2 is synthesized through the incorporation of Li and Ti into the distorted orthorhombic P'2-Na 0.67 MnO 2 to function as a phase-transition-free oxide cathode. Further, it is revealed that Li in both the transition-metal and Na layers enhances the covalency of Mn–O bonds and allows degeneracy of Mn 3d e g orbitals to favor the formation of hexagonal phase, and the high strength of Ti–O bonds reduces the electrostatic interaction between Na and O for suppressed Na + /vacancy rearrangements. These collectively lead to a whole-voltage-range solid-solution reaction between 1.8 and 4.3 V with a small volume variation of 1.49%. This rewards its excellent cycling stability (capacity retention of 90% after 500 cycles) and rate capability (89 mAh g -1 at 2000 mA g -1 ).

25 ENERGY STORAGE↗
DOE OSTI2023

High‐Throughput Study of Amorphous Stability and Optical Properties of Superlattice‐Like Ge–Sb–Te Thin Films

A high‐throughput ion beam sputtering system is used to synthesize compositional gradient superlattice‐like (SLL) thin film libraries of Ge–Sb–Te alloys over the entire phase diagram. Here, the optical properties and structural evolution of the Ge–Sb–Te combinatorial SLL thin film are investigated. A systematic screening over the annealing temperature, annealing time, and modulation period has elucidated the critical factors that affect the stability of the metastable phase and optical properties. It is found that amorphous stability and optical constant are highly dependent on the modulation period and chemical composition of the thin film. This data‐driven approach offers new perspectives for accelerating the development of new materials with excellent optical and amorphous stability and for exploring their mechanisms, by greatly expanding the dataset of Ge–Sb–Te alloys with SLL structures through high‐throughput experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bioinspired Dry‐Steam Superinsulation Straw Foam

Abstract Cellulosic materials offer sustainable advantages for building energy conservation. However, their development has been hindered by reduced thermal performance, often caused by structural collapse during the transition from solution to solid. Inspired by natural goose down, a bio‐based, lightweight insulation foam derived from agricultural waste straw is presented. Through in situ synthesis, bio‐silica fibers with branched structures capable of supporting hollow silica microspheres are fabricated. After steam‐mediated processing, the resulting foam exhibit low density (95 mg cm − 3 ), high porosity (95.5%), low thermal conductivity (0.03 ± 0.003 W mK −1 ), and a cyclic compressive strength of 90 kPa at 50% strain. Owing to the synergistic microstructure formed by branched bio‐fibers and hollow silica spheres, the bio‐silica foam exhibit outstanding thermal insulation performance relative to other bio‐based foams prepared by ambient drying. A passivated insulation panel is further developed by incorporating this material as the core component, achieving a thermal conductivity of 0.0275 W mk −1 and flexural strength of 6.85 MPa. The panel demonstrated durability with stable thermal performance throughout a 60‐day outdoor test. Moreover, the bio‐silica foam shows a carbon footprint of 7.50 kgCO₂ kg −1 at 70.2 wt.% silica, highlighting its promise as a sustainable insulation solution for green buildings.

Chemistry↗
DOE OSTI2025

Synthesis‐Related Nanoscale Defects in Mo‐Based Janus Monolayers Revealed by Cross‐Correlated AFM and TERS Imaging

2D Janus transition metal dichalcogenides (TMDs) are promising candidates for various applications including non-linear optics, energy harvesting, and catalysis. These materials are usually synthesized via chemical conversion of pristine TMDs. Nanometer-scale characterization of the obtained Janus materials’ morphology and local composition is crucial for both the synthesis optimization and the future device applications. In this work, we present the results of cross-correlated atomic force microscopy (AFM) and tip-enhanced Raman spectroscopy (TERS) study of Janus monolayers synthesized by the hydrogen plasma-assisted chemical conversion of MoSe 2 and MoS 2 . We demonstrate that the choice of both the growth substrate and the starting TMD influences the residual strain, thereby shaping the nanoscale morphology of the resulting Janus material. Furthermore, by employing TERS imaging, we show the presence of nanoscale islands (≈20 nm across) of MoSe 2 - ${\mathrm{Mo}}_{{\mathrm{Se}}}^{\mathrm{S}}$ (MoS 2 -${\mathrm{Mo}}_{\mathrm{S}}^{{\mathrm{Se}}}$) vertical heterostructures originating from the bilayer nanoislands in the precursor monolayer crystals. The understanding of the origins of nanoscale defects in Janus TMDs revealed in this study can help with further optimization of the Janus conversion process towards uniform and wrinkle-/crack-free Janus materials. Moreover, this work shows that cross-correlated AFM and TERS imaging is a powerful and accessible method for studying nanoscale composition and defects in Janus TMD monolayers.

2D materials↗
DOE OSTI2023

Designing Low Tortuosity Electrodes through Pattern Optimization for Fast-Charging

The development of fast-charging technologies is crucial for expediting the progress and promotion of electric vehicles. In addition to innovative material exploration, reduction in the tortuosity of electrodes is a favored strategy to enhance the fast-charging capability of lithium-ion batteries by optimizing the ion-transfer kinetics. To realize the industrialization of low-tortuosity electrodes, a facile, cost-effective, highly controlled, and high-output continuous additive manufacturing roll-to-roll screen printing technology is proposed to render customized vertical channels within electrodes. Extremely precise vertical channels are fabricated by applying the as-developed inks, using LiNi 0.6 Mn 0.2 Co 0.2 O 2 as the cathode material. Additionally, the relationship between the electrochemical properties and architecture of the channels, including the pattern, channel diameter, and edge distance between channels, is revealed. The optimized screen-printed electrode exhibited a seven-fold higher charge capacity (72 mAh g -1 ) at a current rate of 6 C and superior stability compared with that of the conventional bar-coated electrode (10 mAh g -1 , 6 C) at a mass loading of 10 mg cm -2 . Finally, this roll-to-roll additive manufacturing can potentially be applied to various active materials printing to reduce electrode tortuosity and enable fast charging in battery manufacturing.

42 ENGINEERING↗
DOE OSTI2023

Layer-by-Layer-Processed Organic Solar Cells with 18.02% Efficiency Enabled by Regulating the Aggregation of Bottom Polymers

The fabrication of organic solar cells (OSCs) by a layer-by-layer (LBL) method has attracted growing attention in recent years. As already known, the pre-aggregates of conjugated polymers in solution have a profound impact on their microstructure morphology in films. Herein, by simply controlling the solution temperature and annealing processes, the pre-aggregation behavior of D18 polymer in solution can be fine-tuned and the microstructure of D18 bottom layer is well manipulated. The optimized D18 bottom layer can effectively regulate L8-BO upper-layer-forming suitable networks for efficient charge transportation. In addition, a vertical phase separation with a special D/D:A/A structure (P-i-N-type component distribution) is also formed. As a result, compared to the 16.43% power conversion efficiency (PCE) of the bulk heterojunction devices, such control enables bilayer OSC devices based on the polymer D18 and L8-BO to deliver an enhanced PCE of 18.02% with simultaneously improved short-circuit current density, open-circuit voltage, and fill factor. Importantly, it is also demonstrated in these results that the LBL deposition process utilizing the pre-aggregation of polymer and its fiber-network-forming ability is a very promising approach to improve charge dynamics, suppress carrier recombination, and fabricate highly efficient OSCs.

14 SOLAR ENERGY↗