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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Confinement‐Driven Inverse Domain Scaling in Polycrystalline ErMnO 3

Abstract The research on topological phenomena in ferroelectric materials has revolutionized the way people understand polar order. Intriguing examples are polar skyrmions, vortex/anti‐vortex structures, and ferroelectric incommensurabilties, which promote emergent physical properties ranging from electric‐field‐controllable chirality to negative capacitance effects. Here, the impact of topologically protected vortices on the domain formation in improper ferroelectric ErMnO 3 polycrystals is studied, demonstrating inverted domain scaling behavior compared to classical ferroelectrics. It is observed that as the grain size increases, smaller domains are formed. Phase field simulations reveal that elastic strain fields drive the annihilation of vortex/anti‐vortex pairs within the grains and individual vortices at the grain boundaries. The inversion of the domain scaling behavior has far‐reaching implications, providing fundamentally new opportunities for topology‐based domain engineering and the tuning of the electromechanical and dielectric performance of ferroelectrics in general.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A General Approach to Activate Second‐Scale Room Temperature Photoluminescence in Organic Small Molecules

Organic small molecules that exhibit second‐scale phosphorescence at room temperature are of interest for potential applications in sensing, anticounterfeiting, and bioimaging. However, such materials systems are uncommon—requiring millisecond to second‐scale triplet lifetimes, efficient intersystem crossing, and slow rates of nonradiative recombination. Here, a simple and scalable approach is demonstrated to activate long‐lived phosphorescence in a wide variety of molecules by suspending them in rigid polymer hosts and annealing them above the polymer's glass transition temperature. This process produces submicron aggregates of the chromophore, which suppresses intramolecular motion that leads to nonradiative recombination and minimizes triplet–triplet annihilation that quenches phosphorescence in larger aggregates. In some cases, evidence of excimer‐mediated intersystem crossing that enhances triplet generation in aggregated chromophores is found. In short, this approach circumvents the current design rules for long‐lived phosphors, which will streamline their discovery and development.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Recent Advances in Scalable, High‐Mass Loaded Electrodes for Grid‐Scale Energy Storage

Abstract The increasing electrification of daily life as well as the intermittent characteristic of renewable energy sources require viable solutions for grid‐scale energy storage. Critical considerations for grid storage applications are electrode mass loading and electrode thickness as these features govern battery pack energy density, an important factor in determining manufacturing costs. For this reason, there is increased interest in finding new ways of creating electrodes with high mass loading. In this review, various high‐mass loading fabrication approaches are considered for positive electrode materials used in batteries. The benchmark used for high mass loading is above 20 mg cm −2 , which is higher than the practical limit of conventional tape‐cast electrodes. Several different electrode approaches are described including templating, laser patterning, direct ink writing, and electrodeposition. A variety of materials are covered with the most prominent being LiFe(PO 4 ) (LFP), LiCoO 2 (LCO), and MnO 2 . In research to date, scalable electrochemical performance has been achieved with mass loadings over 100 mg cm −2 . Areal capacities as high as 14.7 mAh cm −2 at 1.82 mA cm −2 have been achieved in non‐aqueous electrolytes and 9.8 mAh cm −2 at 10 mA cm −2 in aqueous electrolytes. These results establish that the mass loading of electrodes can be scaled up without compromising their electrochemical properties.

White, Makena [Department of Materials Science and↗
DOE OSTI2021

Facilitating Large‐Scale Snow Shedding from In‐Field Solar Arrays using Icephobic Surfaces with Low‐Interfacial Toughness

Abstract Large‐scale accrual of snow and ice on solar arrays in northern latitudes can cause significant power generation losses during winter. Depending on environmental conditions, snow can encompass a wide range in physical characteristics from dry snow (modulus ≈100 kPa and density ≈0.1 g cm −3 ) to bulk ice (modulus ≈8 GPa and density ≈0.9 g cm −3 ). This variation in snow morphology has made the development of a passive, broad‐spectrum, snow and ice‐shedding surface challenging. Here, the authors develop one of the first surfaces that simultaneously possesses both low‐interfacial strength ( τ˄ ice < 50 kPa) and toughness (Γ ice < 0.5 J m −2 ) with ice. These surfaces, fabricated via the addition of mobile polymer chains/oils to a thin polymeric coating, require extremely low detachment forces for ice, enabling its passive shedding at virtually any accretion length scale. Preliminary evidence that the new surfaces can shed different forms of snow and ice from field‐deployed solar arrays, over a range of subzero temperatures for several weeks, leading to significant increases in power generation is provided. The optically transparent surfaces are easily scalable and can be widely deployed by the solar industry in areas that see persistent snow. Other applications include automotive windshields, LIDAR covers for autonomous vehicles, and cold climate optical sensors.

Dhyani, Abhishek↗
DOE OSTI2020

Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications

Abstract This work is motivated by the goal of designing simulation software for technical devices that, at their functional core, rely on atomistic‐scale processes embedded in a larger‐scale fluid environment. The core of the problem is the conceptual and technical approach for coupling particle and continuum representations of a fluid. The state of the art for key aspects including physical modeling, mathematical formalization, computational implementation, and applications, is discussed and organized in a consistent picture across the relevant physical regimes.

Delle Site, Luigi↗
DOE OSTI2022

CO 2 absorption intensification using three-dimensional printed dynamic polarity packing in a bench-scale integrated CO 2 capture system

Postcombustion carbon capture using a chemical absorbent is a promising technology to reduce CO 2 emission. However, the overall construction and operating costs remain a major challenge. In order to intensify the absorption process and to reduce these costs, a novel dynamic polarity structured packing (DP packing) with alternate patterns of surface polarity has been developed to enhance local macro-scale turbulence within the advanced viscous solvent to reduce the mass transfer diffusion resistance. Here, three DP structured packings that incorporate multiple polymeric materials were fabricated using three-dimensional printing technique and evaluated through parametric testing using a bench-scale integrated CO 2 capture unit with 76.2 mm ID absorber. At optimized operating conditions, the DP packing showed a relative 22.7% increase in absorption and 20.0% decrease in energy penalty.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Spanning surface interaction length scales for the design of industrial antifouling materials

Fouling of surfaces introduces significant operational and economic challenges in marine and membrane systems. While empirical fouling assays and surface science methodologies have independently introduced fouling resistant methodologies and functionalities within each of these respective application spaces, they remain limited by their inability to extrapolate findings across length scales and inform materials design strategies. This perspective emphasizes the need to bridge the macroscale fouling assays conducted in the marine community and molecular-scale insights obtained from the membranes community. Here, by uniting these approaches, generalized design strategies can be developed across applications, leading to the realization of effective antifouling materials over a wide spectrum of operating conditions and foulant types. Standardized and high-throughput methodologies are proposed as tools to unify research efforts to drive the development of next-generation antifouling coatings and treatments.

fouling assays↗
DOE OSTI2022

Solving Large‐Scale Linear Systems of Equations by a Quantum Hybrid Algorithm

Abstract Today's intermediate‐scale quantum computers, although imperfect, already perform computational tasks that are manifestly beyond the capabilities of modern classical supercomputers. However, so far, quantum‐enabled large‐scale solutions have been realized only for limited set of problems. Here a hybrid algorithm based on phase estimation and classical optimization of the circuit width and depth is employed for solving a specific class of large linear systems of equations ubiquitous to many areas of science and engineering. A classification of linear systems based on the entanglement properties of the associated phase‐estimation unitary operation is introduced, enabling a highly efficient search for solutions that is facilitated by a straightforward matrix‐to‐circuit map. A 2 17 ‐dimensional problem is implemented on several IBM quantum computer superconducting quantum processors, a record‐breaking result for a linear system solved by a quantum computer. Demonstrated realisation sets a clear benchmark in the quest for the future quantum speedup in the linear systems of equations solution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Modelling of electrostatic ion-scale turbulence in divertor tokamaks with the gyrokinetic code $\mathrm{COGENT}$

Here, continuum gyrokinetic simulations of electrostatic ion scale turbulence are presented for the case of a diverted (single-null) tokamak geometry. The simulation model, implemented in the finite-volume code COGENT, solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to a vorticity equation for electrostatic potential variations, where a fluid model is used for an electron response. The model describes the ion scale ion temperature gradient (ITG) and resistive drift modes as well as neoclassical ion physics effects. Different turbulence regimes are observed depending on the plasma profiles, and the roles of a self-consistent background electric field and an X-point geometry are explored. In particular, increasing the pedestal density gradient and the corresponding radial electric field is demonstrated to suppress the ITG turbulence, whereas the same edge plasma background can still be destabilized by the resistive modes when the plasma resistivity is increased. The effects of X-point geometry are assessed by comparing cross-separatrix simulations with counterpart calculations performed for a toroidal annulus geometry. For the simulation parameters considered, similar global behaviour is observed in both cases, whereas strong local suppression of turbulence fluctuations is demonstrated near the X-point for the case of a single-null geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Male mating season range expansion results from an increase in scale of daily movements for a polygynous–promiscuous bird

Abstract Males of species with promiscuous mating systems are commonly observed to use larger ranges during the mating season relative to non‐mating seasons, which is often attributed to a change in movements related to reproductive activities. However, few studies link seasonal range sizes to variation in daily space use patterns to provide insight into the behavioral mechanisms underlying mating season range expansion. We studied 20 GPS‐tagged male wild turkeys ( Meleagris gallopavo ), a large upland gamebird, during the mating and summer non‐mating seasons to test the hypothesis that larger mating season ranges resulted from male wild turkeys expanding the scale of daily movement activities to locate and court females. We delineated mating and non‐mating seasons based on intensity of gobbling, a vocalization tied to courtship behavior, recorded by autonomous recording units distributed across the study area. Mating season ranges were significantly larger than non‐mating season ranges. Daily ranges were larger in the mating season, as were distances between roost sites used on consecutive nights. Variance in daily range size was greater in the mating season, but low temporal autocorrelation suggested considerable daily variability in both seasons. We found no evidence that male wild turkeys changed how they distributed daily movements within seasonal ranges, or differences in habitat use, suggesting larger mating season ranges result from male wild turkeys increasing the scale of their daily movements, rather than a systematic shift to a nomadic movement strategy. Likely, the distribution of females is more dynamic and ephemeral compared to other resources, prompting males to traverse larger daily ranges during the mating season to locate and court females. Our work illustrates the utility of using daily movement to understand the behavioral process underlying larger space use patterns.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Establishing connectivity patterns of eastern oysters ( Crassostrea virginica ) on regional oceanographic scales

Localized depletion of marine and estuarine populations often results from large-scale natural and anthropogenic disturbances (e.g., hurricanes, oil spills) as well as overharvest of fisheries resources. Understanding how such localized depletions may affect populations at larger regional scales requires knowledge of connectivity among local populations within the larger regional landscape or metapopulation. Efforts to restore populations following such decreases require similar knowledge. During the 2010 Deepwater Horizon oil spill, dramatic declines of oysters occurred throughout estuaries west and east of the Mississippi River. We examined trajectories of particles, which were parameterized to mimic oyster larvae, using the ADvanced CIRCulation (ADCIRC; https://adcirc.org ) model to evaluate potential connectivity within and among embayments from Western Louisiana to Alabama. Patterns of larval settlement, which we defined as the intersection of a larval particle with known or expected oyster habitat at any point 13–21 days post-release, reflected much greater local contributions, with 50%–90% of settled particles originating within the same subdivision of embayments. Exchange among subdivision was much less (0%–40%) and settlement originating from outside the embayment of release was trivial under most scenarios (0%–14%). Connectivity between adjacent basins was greatest for larvae released in the southern portions of the embayment, whereas connectivity among nonadjacent basins was not predicted under the scenarios modeled. Because most local populations are relatively isolated on ecological timescales, areas suffering from extensive local depletion are likely to require extensive time to recover due to the lack of larval subsidy from the overall regional population. Restoration would require building stepping-stone populations or reefs within and among basin to restore a high degree of connectivity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Field–scale evaluation of ecosystem service benefits of bioenergy switchgrass

Purpose-grown perennial herbaceous species are nonfood crops specifically cultivated for bioenergy production and have the potential to secure bioenergy feedstock resources while enhancing ecosystem services. This study assessed soil greenhouse gas emissions (CO 2 and N 2 O), nitrate (NO 3 -N) leaching reduction potential, evapotranspiration (ET), and water-use efficiency (WUE) of bioenergy switchgrass (Panicum virgatum L.) in comparison to corn (Zea mays L.). The study was conducted on field-scale plots in Urbana, IL, during the 2020–2022 growing seasons. Switchgrass was established in 2020 and urea-fertilized at 56 kg N ha –1 year –1 . Corn management followed best management practices for the US Midwest, including no-till and 202 kg N ha –1 year –1 fertilization, applied as urea–ammonium nitrate (32%). Our results showed lower direct N 2 O emissions in switchgrass compared to corn. Although soil CO 2 emissions did not differ significantly during the establishment year, emissions in subsequent years were over 50% higher in switchgrass than in corn, likely due to increased belowground biomass, which was over five times higher in switchgrass. Nitrate-N leaching decreased as the switchgrass stand matured, reaching 80% lower than in corn by the third year. Differences in ET and WUE between corn and switchgrass were not significant; however, results indicate a trend toward reduced WUE in switchgrass under drought, driven by lower aboveground biomass production. Our study demonstrates that switchgrass can be implemented at a commercial scale without negatively impacting the hydrological cycle, while potentially reducing N losses through nitrate-N leaching and soil N 2 O emissions, and enhancing belowground C storage.

09 BIOMASS FUELS↗
DOE OSTI2026

Summertime methane and carbon dioxide emission rates and associated variables from a national‐scale survey of 146 reservoirs in the United States

Reservoirs are globally important sources of greenhouse gases, but the magnitude of their emissions is highly uncertain. Here, we present data for 146 reservoirs from two surveys of reservoir methane and carbon dioxide emissions, one at the regional scale in the midwestern United States and one at the national scale in the United States, plus data from two hand‐picked sites in Washington and Puerto Rico. At all reservoirs, ebullitive and diffusive emissions and basic physicochemistry were measured at 15–55 locations during one 22 to 64‐h period during the summers of 2016–2023, with four reservoirs revisited a second time. Contemporaneous water chemistry measurements were made at one or two locations in each reservoir. The dataset consists of two geospatial files and seven CSV files containing greenhouse gas emissions, water chemistry, morphology, and other relevant data. To date, these data comprise the largest multi‐reservoir emissions dataset assembled using consistent measurement methods.

Beaulieu, Jake J. [US Environmental Protection Age↗
DOE OSTI2021

An extended numerical manifold method for unsaturated soil-water interaction analysis at micro-scale

To investigate unsaturated soil-water interaction at micro-scale, this work extends the numerical manifold method (NMM) by incorporating a soil-water coupling model considering specific capillary water distribution and capillary force calculation. The soil skeleton is constructed by a soil skeleton generation algorithm with random polygons. To more realistically capture the interaction between soil grains and capillary water, a capillary mechanics-based geometric algorithm is proposed to iteratively calculate the capillary water distribution. The capillary forces corresponding to the capillary water distribution are calculated based on the Young-Laplace equation. The proposed capillary water solving framework is first verified by reproducing the soil-water characteristic curve and the capillary water distribution of an ideal contact-disk model against analytical solutions. To further validate the ability of the capillary water solving framework to predict hydraulic behavior of the real soil, a laboratory test on the Toyoura sand is reproduced numerically. Then an ideal direct shear test is performed to further validate the two-way soil-water coupling procedure, in which a comparison between the numerical and analytical results regarding the shear strength and matric suction is presented. Finally, microscopic hydraulic and compression tests are conducted on two soil specimens with the same porosity and mean grain diameter but different uniformity coefficients. The results elucidate that the extended method is a potential tool to explore unsaturated soil behaviors at micro-scale.

58 GEOSCIENCES↗
DOE OSTI2021

Monomer-scale design of functional protein polymers using consensus repeat sequences

Protein-based polymers possess chemically defined sequences that can encode diverse properties and functions into a new class of biopolymeric materials. However, sequence variation that emerges from evolution can obscure the sequence–function relationships of naturally derived polymers. One strategy to clarify these relationships is to identify common sequences between proteins with similar functions. These conserved sequences often emerge from repeat proteins, and “consensus repeat sequences” provide a convenient platform for systematic investigations of biopolymer sequence–property relationships. In this review, we highlight recent approaches to engineer tunable polymeric materials using monomer-scale design of consensus repeat proteins. Here, we explore established and emerging protein-based materials with mechanical resilience, thermodynamic phase behavior, chemical responsiveness, biomolecular transport, and hierarchical structure. Overall, recent advances in the monomer-scale design of repetitive protein polymers present exciting fundamental and translational opportunities for polymer scientists and engineers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Wormholes Within: A Study of 1, 3, 5–Triamino–2, 4, 6–Trinitrobenzene Crystal Morphology by Micro and Nano–Scale X–Ray Computed Tomography and its Effects Upon the Shock Sensitivity of Detonation

We report that we understand heterogeneous-explosive detonation only to the extent that we can first measure the salient chemical and microstructural features. Barring an inordinate amount of trial and error, we can tailor the detonation properties of our HE formulations only to the extent that we understand (at least qualitatively) the same effects. As an insensitive high explosive, 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) burns more heterogeneously than conventional high explosives, making its detonation properties sensitive to microstructure. The Benziger route can produce various grain morphologies depending on the amount of water used in the amination step. So-called dry-aminated (DA) TATB crystals are riddled with a void structure called wormholes, which are washed out ammonium chloride (NH4Cl) inclusions that form during synthesis. So-called wet-aminated (WA) TATB crystals do not contain NH 4 Cl inclusions but possess a very convoluted external structure. Using both micro and nano-scale CT, we explore three DA-TATB lots that reflect evolutionary processing changes, plus one WA-TATB material. Micro CT imaged crystal collections show the exterior grain structure, revealing its roughness and providing a crude particle size measurement. The DA-TATB lots that test most sensitively in the LANL ECOT corner-turning test are roughest, having the appearance of being “corroded”. Nano-scale CT reveals both internal NH 4 Cl inclusions and void structures. The DA-TATB lots that tested intermediate and high sensitivity in ECOT exhibited similar wormhole structures, which were more extensive than that of the low-sensitivity lot. The least sensitive DA-TATB lot also retained more NH 4 Cl, consistent with reduced connectivity of voids to the surface.

1, 3, 5-triamino-2,4↗
DOE OSTI2026

Image Distinguishability Analysis Testing Through Principal Components and Its Application to Hot Spot Scale Invariance

Hot spots are spatial regions of intense energy localization that govern initiation of secondary high explosives. Studies that characterize or compare simulated hot spots are frequently either qualitatively descriptive or resort to quantitative distribution functions that neglect stochastic variations and spatial correlations—effects that are also neglected in common comparison tests like the Kolmogorov–Smirnov test. To this end, we develop an image distinguishability analysis (IDA) test based on principal component (PC) analysis that makes pixel-by-pixel comparisons between small, for example, O(<10), image data sets. The IDA test makes comparisons through a generalized distance metric in the PC space and a test statistic that is derived to calculate mathematical equation-values. Here, we derive a statistical distribution and criticality criterion to determine whether images are distinguishable from established baselines. We apply the IDA test on images generated from molecular dynamics simulations of hot spots from pore collapse in TATB to assess scale invariance in the complex patterns of hot spots that form in a representative high explosive crystal. The IDA test shows that TATB hot spot spatial temperature fields and their derived temperature histograms exhibit scale-invariant features over specific intervals of shock orientation, strength, and initial pore diameter. However, the IDA test also shows that qualitatively different conclusions regarding invariance can be reached depending on whether the hot spot is treated as a spatially correlated field as opposed to a distribution function that lacks spatial information.

organic↗
DOE OSTI2026

Atomic- and Molecular-Scale Interphase Engineering for High-Performance Solid-State Batteries

Solid-state batteries (SSBs) promise a decisive advance beyond conventional Li-ion systems, yet their development remains constrained by persistent solid–solid interfacial instabilities that degrade performance and durability. Interfaces between solid electrolytes and both cathodes and Li metal often exhibit poor wettability, limited physical contact, and high charge–transfer resistance, leading to chemical decomposition, mechanical failure, and impedance growth. Overcoming these limitations requires interphase engineering with atomic-scale precision—capabilities that conventional coating methods cannot reliably deliver. Atomic layer deposition (ALD) and molecular layer deposition (MLD) uniquely meet this need by enabling ultrathin, conformal, and composition-tunable films that stabilize reactive surfaces, suppress parasitic reactions, and regulate Li-metal morphology. Importantly, this Perspective highlights ALD/MLD systems that have already demonstrated effectiveness in liquid-electrolyte cells and discusses how these validated strategies can be deliberately translated to solid-state architectures. By grounding future directions in experimentally proven concepts rather than speculative hypotheses, we outline how atomic- and molecular-scale design principles can accelerate the development of robust, high-performance SSB technologies.

atomic and molecular layer deposition↗