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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ball Milling-Enabled Fe 2.4+ to Fe 3+ Redox Reaction in Prussian Blue Materials for Long-Life Aqueous Sodium-Ion Batteries

Aqueous Na-ion batteries using Prussian blue materials have inherent advantages on safety, material sustainability, and economic cost. However, it is challenging to obtain long term cycling stability because many redox reactions have poor intrinsic stability in water. In this report we demonstrate reversible Fe 2.4+ to Fe 3+ redox reaction of Prussian blue electrodes cycled in 17 m NaClO 4 water-in-salt electrolyte. The cubic phase c-Na 1.17 Fe[Fe(CN) 6 ]·0.35H 2 O) derived from monoclinic Prussian blue (m-Na 1.88 Fe[Fe(CN) 6 ]·0.7H 2 O) through ball milling delivers excellent cycling stability of >18,000 cycles with >90% capacity retention at 10C rate. The specific capacity is ~75 mAh/g and ~67 mAh/g at 1C and 10C rate, respectively. Systematic characterizations including electron microscopy, X-ray diffraction, Fourier-transform infrared spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy have verified the phase transition and iron oxidation state evolution, revealing the mechanism that enables the material’s high rate and long durability as the battery cathode.

25 ENERGY STORAGE↗
DOE OSTI2023

Exploiting SMILEs and the CMIP5 Archive to Understand Arctic Climate Change Seasonality and Uncertainty

Arctic Amplification (AA) exhibits a distinct seasonal dependence; it is weakest in boreal summer and strongest in winter. Here, we analyze simulations from single-model initial-condition large ensembles and Coupled Model Intercomparison Project Phase 5 to decipher the seasonal evolution of Arctic climate change. Models agree that the annual maximum AA shifts from autumn into winter over the 21st century, accompanied by similar shifts in sea-ice loss and surface turbulent heat fluxes, whereas the maximum precipitation shifts only into late autumn. However, the exact seasonal timing and magnitude of these shifts are highly uncertain. Decomposing the uncertainty into model structural differences, emission scenarios, and internal variability reveals that model differences dominate the total uncertainty, which also undergo autumn-to-winter shifts. We also find that the scenario uncertainty is unimportant for projections of AA. These results highlight that understanding model differences is critical to reducing uncertainty in projected Arctic climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Kinetically controlled metal-elastomer nanophases for environmentally resilient stretchable electronics

Nanophase mixtures, leveraging the complementary strengths of each component, are vital for composites to overcome limitations posed by single elemental materials. Among these, metal-elastomer nanophases are particularly important, holding various practical applications for stretchable electronics. However, the methodology and understanding of nanophase mixing metals and elastomers are limited due to difficulties in blending caused by thermodynamic incompatibility. Here, we present a controlled method using kinetics to mix metal atoms with elastomeric chains on the nanoscale. We find that the chain migration flux and metal deposition rate are key factors, allowing the formation of reticular nanophases when kinetically in-phase. Moreover, we observe spontaneous structural evolution, resulting in gyrified structures akin to the human brain. The hybridized gyrified reticular nanophases exhibit strain-invariant metallic electrical conductivity up to 156% areal strain, unparalleled durability in organic solvents and aqueous environments with pH 2–13, and high mechanical robustness, a prerequisite for environmentally resilient devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fused-ring isomerism modulates molecular packing and device performance in non-halogenated organic solar cells

Subtle changes in molecular backbone geometry impact intermolecular interactions and performance of organic solar cells. Here, three isomeric small-molecule acceptors (NaO1, NaO2, and NaO3) are investigated to reveal how different fused-ring configurations control molecular packing, electronic coupling, and film formation. Structural and spectroscopic analyses show that the linearly fused NaO1 forms a compact three-dimensional packing network with large and balanced electronic couplings (>24 meV) across multiple directions, while the more curved analogues exhibit excessive crystallization and phase segregation. In-situ optical measurements demonstrate that NaO1 promotes fast and continuous structural evolution during film formation, resulting in smooth morphology and homogeneous phase distribution. These structural and dynamic advantages facilitate efficient charge generation and transport, accompanied by reduced non-radiative energy loss, ultimately achieving an efficiency of 20.07% for non-halogenated ternary devices. Our findings highlight how fused-ring isomerism decisively governs structure–packing–performance relationships in organic solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Expansion of the high field-boosted superconductivity in UTe2 under pressure

Abstract Magnetic field-induced superconductivity is a fascinating quantum phenomenon, whose origin is yet to be fully understood. The recently discovered spin-triplet superconductor, UTe 2 , exhibits two such superconducting phases, with the second one reentering in the magnetic field of 45 T and persisting up to 65 T. More surprisingly, in order to induce this superconducting phase, the magnetic field has to be applied in a special angle range, not along any high symmetry crystalline direction. Here we investigated the evolution of this high-field-induced superconducting phase under pressure. Two superconducting phases merge together under pressure, and the zero resistance persists up to 45 T, the field limit of the current study. We also reveal that the high-field-induced superconducting phase is completely decoupled from the first-order field-polarized phase transition, different from the previously known example of field-induced superconductivity in URhGe, indicating superconductivity boosted by a different paring mechanism.

Materials Science↗
DOE OSTI2026

Haze processing of atmospheric particles during wintertime in the Indo-Gangetic Plains

The impacts of haze on visibility, air quality, and climate are not well quantified due to a lack of understanding of the evolution of the mixing state and phase state of atmospheric particles during haze processing. The variability of the mixing state of atmospheric particles contributes significantly to uncertainties associated with the estimated aerosol radiative forcing. We collected particle samples in January 2018 from the highly polluted Indo-Gangetic plain during hazy conditions to study haze-processed particles. Single particle analysis using multi-modal micro-spectroscopy techniques revealed an abundance (40–70% by number) of potassium-rich sulfate particles from biomass-burning influenced smoke. Tilted view imaging showed that most of the organic particles that had inorganic potassium and sulfate inclusions were liquid-like while those without inclusions were more semi-solid. High-resolution mass spectrometry analysis revealed a significant presence of organosulfates and nitroxy-organosulfates in the morning samples (24%) compared to the afternoon samples (9%), despite higher relative humidity in the afternoon. Overall, our results highlight the significant contribution of both organic and inorganic sulfate to the total particulate sulfur budget during haze processing in winter, when anthropogenic emissions such as household burning, agricultural burning, and vehicular emissions are major contributors to particle mass.

Mathai, Susan [Pacific Northwest National Laborato↗
DOE OSTI2025

Work from Home Patterns across COVID-19 Waves: Implications for Future Transportation

The unprecedented rise in work from home (WFH) during COVID-19 poses challenges for the transportation engineers and planners with the travel demand forecasting. If WFH persists post-pandemic, it could influence traffic patterns, reducing peak-hour congestion. However, the evolution of WFH decisions across pandemic phases and varying socio-economic contexts remains unclear. This study examines factors influencing WFH choices using data from the US Census Bureau’s Household Pulse Survey. Findings reveal a decline in WFH participation from 60% during the first wave to 38% by the third wave of the COVID-19 pandemic. A Geographically Weighted Regression model highlights the influence of socio-economic, household, and COVID-19-related variables, with notable spatial variability. Results show that younger individuals, females, and households with children are consistently more likely to WFH, while non-white and higher income individuals have an increasing likelihood for WFH as the pandemic progresses. These insights inform future transportation planning, emphasizing equity and decentralization strategies for post-pandemic commuting.

Patwary, Latif [ORNL] (ORCID:0000000189174928)↗
DOE OSTI2020

Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation

Classical molecular dynamics simulates the time evolution of molecular systems through the phase space spanned by the positions and velocities of the constituent atoms. Molecular-level thermodynamic, kinetic, and structural data extracted from the resulting trajectories provide valuable information for the understanding, engineering, and design of biological and molecular materials. The cost of simulating many-body atomic systems makes simulations of large molecules prohibitively expensive, and the high-dimensionality of the resulting trajectories presents a challenge for analysis. Driven by advances in algorithms, hardware, and data availability, there has been a flare of interest in recent years in the applications of machine learning – especially deep learning – to molecular simulation. Furthermore, these techniques have demonstrated great power and flexibility in both extracting mechanistic understanding of the important nonlinear collective variables governing the dynamics of a molecular system, and in furnishing good low-dimensional system representations with which to perform enhanced sampling or develop long-timescale dynamical models. It is the purpose of this article to introduce the key machine learning approaches, describe how they are married with statistical mechanical theory into domain-specific tools, and detail applications of these approaches in understanding and accelerating biomolecular simulation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Inference of Chromosome-Length Haplotypes Using Genomic Data of Three or a Few More Single Gametes

Compared with genomic data of individual markers, haplotype data provide higher resolution for DNA variants, advancing our knowledge in genetics and evolution. Although many computational and experimental phasing methods have been developed for analyzing diploid genomes, it remains challenging to reconstruct chromosome-scale haplotypes at low cost, which constrains the utility of this valuable genetic resource. Gamete cells, the natural packaging of haploid complements, are ideal materials for phasing entire chromosomes because the majority of the haplotypic allele combinations has been preserved. Therefore, compared with the current diploid-based phasing methods, using haploid genomic data of single gametes may substantially reduce the complexity in inferring the donor’s chromosomal haplotypes. In this study, we developed the first easy-to-use R package, Hapi, for inferring chromosome-length haplotypes of individual diploid genomes with only a few gametes. Hapi outperformed other phasing methods when analyzing both simulated and real single gamete cell sequencing data sets. The results also suggested that chromosome-scale haplotypes may be inferred by using as few as three gametes, which has pushed the boundary to its possible limit. The single gamete cell sequencing technology allied with the cost-effective Hapi method will make large-scale haplotype-based genetic studies feasible and affordable, promoting the use of haplotype data in a wide range of research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Thermodynamic and electron transport properties of Ca 3 Ru 2 O 7 from first-principles phonon calculations and Boltzmann transport theory

Here, this work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic, and structural phase transitions. A computationally tractable model was introduced to estimate electron relaxation time and its temperature dependence. The model is applied to Ca 3 Ru 2 O 7 with a focus on understanding its electrical resistivity across the electronic phase transition at 48 K. A quasiharmonic phonon approach to the lattice vibrations was employed to account for thermal expansion while the Boltzmann transport theory including spin-orbit coupling was used to calculate the electron-transport properties, including the temperature dependence of electrical conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Tuning the structural and antiferromagnetic phase transitions in UCr 2 Si 2 : Hydrostatic pressure and chemical substitution

Structural phase transitions in $\textit{f}$-electron materials have attracted sustained attention both for practical and basic science reasons, including the fact that they offer an environment to directly investigate relationships between structure and the $\textit{f}$-state. Here we present results for UCr 2 Si 2 , where structural (tetragonal → monoclinic) and antiferromagnetic phase transitions are seen at $T_S$ = 205 K and $T_N$ = 25 K, respectively. We also provide evidence for an additional second-order phase transition at $T_X$ = 280 K. We show that $T_X$, $T_S$, and $T_N$ respond in distinct ways to the application of hydrostatic pressure and Cr → Ru chemical substitution. In particular, hydrostatic compression increases the structural ordering temperature, eventually causes it to merge with $T_X$, and destroys the antiferromagnetism. In contrast, chemical substitution in the series UCr 2– x Ru x Si 2 suppresses both $T_S$ and $T_N$, causing them to approach zero temperature near $\textit{x}$ ≈ 0.16 and 0.08, respectively. The distinct $\textit{T–P}$ and ${T–x}$ phase diagrams are related to the evolution of the rigid Cr-Si and Si-Si substructures, where applied pressure semiuniformly compresses the unit cell, and Cr → Ru substitution results in uniaxial lattice compression along the tetragonal $\textit{c}$-axis and an expansion in the $\textit{ab}$-plane. These results in this work provide insights into an interesting class of strongly correlated quantum materials in which degrees of freedom associated with $\textit{f}$-electron magnetism, strong electronic correlations, and structural instabilities are readily controlled.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scaling, rotation, and channeling behavior of helical and skyrmion spin textures in thin films of Te-doped Cu 2 OSeO 3

Topologically nontrivial spin textures such as vortices, skyrmions, and monopoles are promising candidates as information carriers for future quantum information science. Their controlled manipulation including creation and annihilation remains an important challenge toward practical applications and further exploration of their emergent phenomena. Here, we report controlled evolution of the helical and skyrmion phases in thin films of multiferroic Te-doped Cu 2 OSeO 3 as a function of material thickness, dopant, temperature, and magnetic field using in situ Lorentz phase microscopy. We report two previously unknown phenomena in chiral spin textures in multiferroic Cu 2 OSeO 3 : anisotropic scaling and channeling with a fixed-Q state. The skyrmion channeling effectively suppresses the recently reported second skyrmion phase formation at low temperature. Our study provides a viable way toward controlled manipulation of skyrmion lattices, envisaging chirality-controlled skyrmion flow circuits and enabling precise measurement of emergent electromagnetic induction and topological Hall effects in skyrmion lattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Impact of target-derived and ambient oxygen on gas-phase oxidation in laser ablation plumes

Gas-phase oxidation in a laser-produced plasma is significantly influenced by the availability of oxygen in and around the plume. In this study, we investigate the role of target-derived and ambient oxygen on AlO formation in plasmas generated from aluminum (Al) and Al 2 O 3 targets in air and argon, respectively. Our results highlight that gas-phase oxidation occurs early during the evolution of Al 2 O 3 plasmas in argon, in contrast to Al plasmas in air, where the initial exclusion of oxygen from the plume delays the chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Machine-assisted discovery of integrable symplectic mappings

Integrable systems possess a hidden symmetry associated with the existence of conserved quantities known as integrals of motion. These systems play an important role in understanding general dynamics in accelerators and have potential for future designs. This work will cover two automated methods for finding integrable symplectic maps of the plane. The first algorithm is based on the observation that the evolution of an integrable system in phase space is confined to a lower-dimensional submanifold of a specific type. The second algorithm relies on an analysis of dynamical variables. Both methods rediscover some of the famous McMillan-Suris integrable mappings and ultra-discrete Painlev\'e equations. Over 100 new integrable families are presented and analyzed, some of which are isolated in the space of parameters, while others are families with one parameter (or the ratio of parameters) being either continuous or discrete. In addition, the newly discovered maps are related to a general 2D symplectic map through the use of discrete perturbation theory. A method is proposed for constructing smooth near-integrable dynamical systems based on mappings with polygon invariants.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Machine-Assisted Discovery of Integrable Symplectic Mappings

Integrable systems possess a hidden symmetry associated with the existence of conserved quantities known as integrals of motion. These systems play an important role in understanding general dynamics in accelerators and have potential for future designs. This work will cover two automated methods for finding integrable symplectic maps of the plane. The first algorithm is based on the observation that the evolution of an integrable system in phase space is confined to a lower-dimensional submanifold of a specific type. The second algorithm relies on an analysis of dynamical variables. Both methods rediscover some of the famous McMillan-Suris integrable mappings and ultra-discrete Painlev\'e equations. Over 100 new integrable families are presented and analyzed, some of which are isolated in the space of parameters, while others are families with one parameter (or the ratio of parameters) being either continuous or discrete. In addition, the newly discovered maps are related to a general 2D symplectic map through the use of discrete perturbation theory. A method is proposed for constructing smooth near-integrable dynamical systems based on mappings with polygon invariants.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Hot Rolling of ZK60 Magnesium Alloy with Isotropic Tensile Properties from Tubing Made by Shear Assisted Processing and Extrusion (ShAPE)

In the present work, we utilized Shear Assisted Processing and Extrusion (ShAPE), a solid-phase processing technique, to extrude hollow tubes of ZK60 Mg alloy. Hot rolling was performed on these as-extruded tubes (after slitting them longitudinally) to thickness reductions of 37%, 68%, and 93% to investigate their viability as rolling feedstock material. EBSD analysis showed the formation of twinned grains in the ShAPE processed material and a gradual re-orientation of the basal texture parallel to the extrusion direction with each rolling step. Moreover, an equiaxed grain size of 5.15 ± 3.39 μm was obtained in the ShAPE extruded material, and the microstructure was retained even after 93% rolling reduction. The rolled sheets also showed excellent tensile strengths and no mechanical anisotropy, a critical characteristic for formability. The unique microstructures developed and their excellent mechanical properties, combined with the ease of scalability of the process, make ShAPE a promising alternative to existing methods for producing rolling feedstock material.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Heterogeneous phase transformation pathways in additively manufactured Al-Ce-Mn alloys

Heat treatment of additively manufactured Al-Ce based multicomponent alloys leads to complex microstructure evolution. In this research, the ability to extend the phase transformation theories involving nucleation of a product phase from a heterogeneous multi-phase microstructure typical to that of additively manufactured samples is explored. The Al-10Ce-8Mn (wt%) was used as a model alloy system. Under additive manufacturing conditions different solidification microstructures were obtained due to spatial and temporal variations of thermal gradients (G) and liquid-solid interface velocities (R) within a given melt pool. Near the melt pool boundary (high G and low R, referred as MPB region), initially, Al 20 Mn 2 Ce forms from the liquid followed by a eutectic of FCC Al and Al 11 Ce 3 . In the melt pool interiors (low G and high R referred as ES region) a eutectic structure between FCC Al and Al 20 Mn 2 Ce is observed. During subsequent heat treatments, the MPB and ES regions transform into different sets of microstructures. In the MPB region, a fine globular microstructure containing FCC Al, Al 11 Ce 3 , Al 6 Mn, and Al 12 Mn results from the decomposition of Al 20 Mn 2 Ce. In the ES region a faceted Al 51 Mn 7 Ce 4 plate phase results from the decomposition of Al 20 Mn 2 Ce. The formation of the Al 51 Mn 7 Ce 4 phase within the eutectic microstructure at the boundaries of FCC Al and Al 20 Mn 2 Ce has not been reported in the literature. Further, these two distinct phase transformation pathways are rationalized based on the role of driving force on the nucleation of (Al 6 Mn) and/or metastable intermetallic (Al 51 Mn 7 Ce 4 ) phases at the interface of aluminum (FCC) and the non-equilibrium intermetallic (Al 20 Mn 2 Ce) phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe 2 O 3 → Fe 3 O 4 → FeO Transformation

Understanding how point defects in the bulk govern redox transformations is essential for advancing hydrogen-based metal production and designing high-performance oxide materials. This study reveals the atomic-scale mechanisms driving hydrogen-induced reduction of γ-Fe 2 O 3 to Fe 3 O 4 , focusing on how bulk vacancy dynamics dictate structural evolution and reaction kinetics. A key finding is the pronounced contrast in defect behavior between the two oxides: in γ-Fe 2 O 3 , intrinsic Fe vacancies promote oxygen vacancy clustering, destabilizing the local lattice and driving nanopore formation. In contrast, Fe 3 O 4 exhibits a higher oxygen vacancy formation energy and lacks intrinsic Fe vacancies, suppressing vacancy aggregation and maintaining a dense, pore-free structure. This divergence governs distinct reduction pathways—γ-Fe 2 O 3 undergoes an interface-reaction-limited transformation confined to the γ-Fe 2 O 3 /Fe 3 O 4 boundary, while Fe 3 O 4 supports a uniform increase in oxygen vacancy concentration, enabling bulk-phase reduction to lower-oxide FeO. Integrated in situ electron microscopy and density functional theory modeling uncover a vacancy-mediated mechanism, where synergistic cation-anion vacancy dynamics steer microstructure evolution and phase progression. These insights highlight the critical role of vacancy dynamics in controlling oxide reactivity and offer a pathway toward vacancy engineering to enhance reduction kinetics in hydrogen metallurgy and to tailor porosity, reactivity, and structural resilience in oxide-based catalysts and energy materials.

36 MATERIALS SCIENCE↗