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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mineral Scale Formation during Crossflow Reverse Osmosis at Constant Flux and Constant Transmembrane Pressure Conditions

Mineral scale formation on membrane surfaces is a significant challenge in reverse osmosis water purification. Laboratory fouling experiments are typically run such that the transmembrane pressure (TMP) is fixed, and the permeate flux decreases over time as scales accumulate on the membrane surface. However, this change in flux means that the hydrodynamic conditions at the membrane surface are continuously changing, which could affect crystallization and foulant deposition processes. Operating under constant permeate flux conditions, in contrast, is advantageous because it keeps the hydrodynamic conditions relatively consistent, making it possible to compare how membrane properties (e.g., surface chemistry) affect fouling propensity. Industrial reverse osmosis operations are not run strictly in either constant TMP or constant flux mode; while they may start at a constant TMP, feed pressure may be periodically adjusted to maintain permeate water production within a specified range. Here, the scarcity of constant permeate flux reverse osmosis scaling experiments reported in the literature frustrates efforts to compare membrane fouling processes under constant TMP and constant flux conditions. For the first time, the evolution of the fouling layer resistance was compared as a function of cumulative permeate volume per membrane area during constant TMP and constant flux reverse osmosis filtrations. Scaling experiments were conducted by challenging commercial reverse osmosis membranes with a model feed solution nearly saturated with calcium sulfate dihydrate (gypsum). At low fluxes, the increase in fouling layer resistance was quantitatively similar for the two operational modes. In contrast, at high fluxes, the fouling layer resistance increased more rapidly in constant flux filtration than in constant TMP filtration. The mechanism of scale formation in constant TMP and constant flux operation was self-limiting and self-reinforcing, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

QUOKKA-based understanding of outflows (QED) – III. Outflow loading and phase structure as a function of galactic environment

ABSTRACT We present results from a suite of 3D high-resolution hydrodynamic simulations of supernova-driven outflows from galactic disc regions with a range of gas surface density, metallicity, and supernova scale height. We use this suite to quantify how outflow properties – particularly the loading factors for mass, metallicity, and energy – vary with these parameters. We find that the winds fall into three broad categories: steady and hot, multiphase and moderately bursty, and cool and highly bursty. The first of these is characterized by efficient metal and energy loading but weak mass loading, the second by moderate loading of mass, metals, and energy, and the third by negligible metal and energy loading but substantial mass loading. The most important factor in determining the kind of wind a galaxy will produce is the ratio of supernova to gas scale heights, with the latter set by a combination of supernova rate, metallicity-dependent cooling rate, and the gravitational potential. These often combine in counterintuitive ways – for example increased cooling causes cold clouds to sink into the galactic midplane more rapidly, lowering the volume-filling factor of dense gas and making the environment more favourable for strong winds. Our findings suggest that the nature of galactic winds is likely highly sensitive to phenomena such as runaway stars occurring at a large height and dense gas and are poorly captured in most simulations, and that metal loading factors for type Ia supernovae may be substantially larger than those for type II, with important implications for galactic chemical evolution.

Vijayan, Aditi (ORCID:0000000277142379)↗
DOE OSTI2024

Universal Spreading of Conditional Mutual Information in Noisy Random Circuits

For this work, we study the evolution of conditional mutual information (CMI) in generic open quantum systems, focusing on one-dimensional random circuits with interspersed local noise. Unlike in noiseless circuits, where CMI spreads linearly while being bounded by the light cone, we find that noisy random circuits with an error rate 𝑝 exhibit superlinear propagation of CMI, which diverges far beyond the light cone at a critical circuit depth 𝑡 𝑐 ∝ 𝑝 −1 . We demonstrate that the underlying mechanism for such rapid spreading is the combined effect of local noise and a scrambling unitary, which selectively removes short-range correlations while preserving long-range correlations. To analytically capture the dynamics of CMI in noisy random circuits, we introduce a coarse-graining method, and we validate our theoretical results through numerical simulations. Furthermore, we identify a universal scaling law governing the spreading of CMI.

decoherence↗
DOE OSTI2026

4D insights into lithium-ion battery sidewall rupture during thermal runaway

Thermal runaway (TR), characterized by rapid exothermic reactions, presents a serious safety risk in lithium-ion batteries (LiBs). External triggers such as high temperatures, mechanical abuse, or internal short circuits (ISCs) can initiate TR, often resulting in sidewall rupture, which may escalate to catastrophic battery pack failure. In this study, we developed and applied high-speed synchrotron imaging techniques to investigate sidewall rupture mechanisms in LiBs subjected to different triggering scenarios. Using in situ 4D tomographic imaging, we visualized the dynamic evolution of sidewall rupture with high spatial and temporal resolution. The results revealed distinct failure behaviors linked to each trigger, underscoring the complex and condition-specific nature of sidewall breach and battery failure. These insights highlight the critical importance of implementing tailored safety strategies across diverse applications. Our findings demonstrate the powerful potential of synchrotron high-speed tomography as a diagnostic tool for advanced safety testing and cell qualification.

25 ENERGY STORAGE↗
DOE OSTI2025

Atomate2: modular workflows for materials science

High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Evolving dual-trait EPSP synthase variants using a synthetic yeast selection system

The enzyme 5-enolpyruvylshikimate-3-phosphate synthase (EPSPS) functions in the shikimate pathway which is responsible for the production of aromatic amino acids and precursors of other essential secondary metabolites in all plant species. EPSPS is also the molecular target of the herbicide glyphosate. While some plant EPSPS variants have been characterized with reduced glyphosate sensitivity and have been used in biotechnology, the glyphosate insensitivity typically comes with a cost to catalytic efficiency. Thus, there exists a need to generate additional EPSPS variants that maintain both high catalytic efficiency and high glyphosate tolerance. Here, we create a synthetic yeast system to rapidly study and evolve heterologous EPSP synthases for these dual traits. Using known EPSPS variants, we first validate that our synthetic yeast system is capable of recapitulating growth characteristics observed in plants grown in varying levels of glyphosate. Next, we demonstrate that variants from mutagenesis libraries with distinct phenotypic traits can be isolated depending on the selection criteria applied. By applying strong dual-trait selection pressure, we identify a notable EPSPS mutant after just a single round of evolution that displays robust glyphosate tolerance (K i of nearly 1 mM) and improved enzymatic efficiency over the starting point (~2.5 fold). Finally, we show the crystal structure of corn EPSPS and the top resulting mutants and demonstrate that certain mutants have the potential to outperform previously reported glyphosate-resistant EPSPS mutants, such as T102I and P106S (denoted as TIPS), in whole-plant testing. Altogether, this platform helps explore the trade-off between glyphosate resistance and enzymatic efficiency.

Science & Technology - Other Topics↗
DOE OSTI2026

Real-space imaging of the electron-pair density hole in molecular Auger–Meitner decay

Electrons in matter can rearrange extremely quickly under external perturbations, underpinning subsequent structural and chemical transformations. Coulomb interactions between neighbouring electrons often shape this response, giving rise to correlated motion and strongly affecting the distribution of electrons in the system. Here we show that non-resonant hard X-ray scattering can directly access changes in the radial electron-pair density during the rapid rearrangement of core and valence electrons. We do this by studying sulfur hexafluoride molecules undergoing Auger–Meitner decay. We exploit a second-order interaction between the X-ray photons and the molecules to trigger and probe the decay dynamics with a single pulse, capturing the electron loss and redistribution before the molecules dissociate. The experiment shows that changes in electron-pair densities can be isolated and measured on ultrafast timescales, providing insight into the real-space evolution of highly excited and short-lived electronic states.

Simmermacher, Mats [University of Oxford (United K↗
DOE OSTI2026

Advanced Research on Integrated Energy Systems Cyber Range

As digital technologies expand to meet the needs of a more autonomous, interconnected, and advanced power system, new cybersecurity complexities and vulnerabilities arise. The ARIES Cyber Range enables the energy sector to evaluate these evolutions and validate cybersecurity solutions without impacting live systems. Combining power grid-scale hardware with emulation and simulation approaches, the ARIES Cyber Range can faithfully replicate modern energy systems - from grid physics to communication networks, and everything in between - with real-world fidelity. At NLR, researchers and partners are answering complex power system cybersecurity questions, examining emerging threats to the electric sector, and de risking new security technologies, all at a mission-relevant speed that keeps pace with rapidly evolving systems and hazards.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Collaborative or competitive phase transformation processes in an additively manufactured-maraging steel M300

Although retained austenite is present in minor amounts in as-built additively manufactured-maraging steels, its evolution during ageing is key to controlling the final microstructure. This study investigates the relationship between austenite reversion and precipitation evolution during ageing, particularly whether these processes compete or cooperate. Using Scanning/Transmission Electron Microscopy, Atom Probe Tomography and Thermo-Calc® PRISMA simulations, the presence and evolution of retained austenite, Ni 3 Ti and Fe 7 Mo 6 intermetallic phases was characterised across different ageing conditions. Experimental results revealed the presence of non-enriched austenite in the as-built condition. Nevertheless, with increasing ageing temperature, Ni and Mo segregation became evident. High-Resolution Transmission Electron Microscopy revealed that Ni 3 Ti precipitation primarily occurred within the martensitic matrix, while Fe 7 Mo 6 nucleated preferentially at the austenite-martensite interface. PRISMA simulations indicated early and rapid precipitation in solute-enriched areas (i.e., intercellular regions), with Ni 3 Ti forming prior to Fe 7 Mo 6 . Both experimental and simulation results suggested Ni diffusion controls retained austenite growth, while Ti and Mo drive Ni 3 Ti and Fe 7 Mo 6 precipitation, respectively. The evidence reported in this work supports a both collaborative and independent phase transformation mechanism, where austenite reversion and precipitation co-evolve.

42 ENGINEERING↗
DOE OSTI2025

Spatiotemporal quenches for efficient critical ground state preparation in the two-dimensional transverse field Ising model

Quantum simulators have the potential to shed light on the study of quantum many-body systems and materials, offering unique insights into various quantum phenomena. Although adiabatic evolution has been conventionally employed for state preparation, it faces challenges when the system evolves too quickly or the coherence time is limited. In such cases, shortcuts to adiabaticity, such as spatiotemporal quenches, provide a promising alternative. This paper numerically investigates the application of spatiotemporal quenches in the two-dimensional transverse field Ising model with ferromagnetic interactions, focusing on the emergence of the ground state and its correlation properties at criticality when the gap vanishes. We demonstrate the effectiveness of these quenches in rapidly preparing ground states in critical systems. Our simulations reveal the existence of an optimal quench front velocity at the emergent speed of light, leading to minimal excitation energy density and correlation lengths of the order of finite system sizes we can simulate. These findings emphasize the potential of spatiotemporal quenches for efficient ground state preparation in quantum systems, with implications for the exploration of strongly correlated phases and programmable quantum computing.

2-dimensional systems↗
DOE OSTI2025

Continuum laser absorption spectroscopy of C 2 (a 3 Π u ) in a sublimating cloud of carbon black

A direct optical absorption diagnostic has been developed for rotationally resolved measurements of diatomic carbon (a 3 Π u →d 3 Π g (0,0) and (1,1)) at a repetition rate of 525 kHz and resolution of 7.3 pm over the range of 511.1–514.1 nm. The diagnostic utilizes a high-power pulsed continuum laser light source dispersed in a spectrograph and imaged by a high-speed camera. Measurements have been performed that capture the temporal evolution of C 2 number density and temperature of a cloud of carbon black sublimating in shock heated gas at high temperature and pressure (T = 5500 K, P = 3.7 atm). A simultaneous light absorption measurement of the condensed phase enables comparisons of the gaseous C 2 number density to the condensed phase mass. The continuum laser absorption diagnostic is applied to C 2 in this work but shows promise in being a simple “drop-in” system for absorption spectroscopy in the visible range at rapid repetition rates and high dispersion, filling an important gap for laser diagnostic systems.

Willhardt, Colton Dean [Univ. of Illinois at Urban↗
DOE OSTI2026

Observed Land Surface Influence on Atmospheric Heat and Moisture Profiles During Interstorms

Land-atmospheric (L-A) feedbacks have historically been studied using models whose structure and parameterizations influence outcomes and insights. The representation of L-A feedbacks based on observations alone remains an ongoing challenge for understanding boundary layer development and precipitation. To address this gap, we use ground-based passive remote sensing and in-situ observations to present an analysis of the atmosphere during 103 interstorm soil moisture drydown events spanning nine warm seasons (2016–2024) in the U.S. Southern Great Plains region. By separating events based on local L-A coupling signals and characterizing the profiles of atmospheric heat and moisture to surface energy flux behavior, we investigate the physical mechanisms linking land surface processes to boundary layer development. We find that during interstorm drydowns, the atmospheric column follows a consistent pattern: moisture increases within the boundary layer, peaks near its top, and declines rapidly above, while warming occurs through the depth. Drydowns that shift toward evaporation produce stronger and deeper thermodynamic responses than cases dominated by sensible heating, which are weaker and shallower. Additionally, moisture is accumulated faster within the boundary layer during shorter drydowns, with longer drydowns representing slower, moisture-limited growth. Drydowns with wetter initial soil moisture will sustain stronger moistening within and above the boundary layer, accelerating buoyancy growth and convective potential toward the next storm. These results provide observational evidence linking surface flux evolution to boundary layer thermodynamics and offer a process-level benchmark for evaluating coupled L-A representations in models and demonstrating the influence of soil moisture on short-term weather forecasting skill.

Zhang, M. S. [Massachusetts Inst. of Technology (M↗
DOE OSTI2024

Report on the Integration of Experimental and Modeling Data for Initial Equivalence Study of Microstructural Evolution in Irradiated LPBF 316SS

Advanced materials and manufacturing technologies are poised to improve the safety and design characteristics of nuclear technologies and meet US energy, environmental, and economic needs. In particular, metal additive manufacturing (AM) provides an opportunity to produce novel materials and component geometries, but their use is not without hurdles arising from the inherent microstructure variability that can result from the layer-by-layer build approach. Given the greater possible microstructure variability in AM materials—and the dearth of materials test reactors—it is impractical to rely solely on neutron irradiation studies to produce data for materials qualification for every possibility. This work within the Advanced Materials and Manufacturing Technologies (AMMT) Environmental Effects technical area contributes to the rapid qualification framework by developing a science-driven framework for the accelerated qualification of materials for nuclear environments. A key product of the Environmental Effects technical area of the AMMT program is the Licensing Approach with Ions and Neutrons (LAIN). This approach recognizes that whether using existing materials in new environments, newly developed materials tailored for these environments, or new manufacturing methods, the traditional decades-long approach for materials qualification does not facilitate rapid deployment. In FY 2023, the AMMT program presented a conceptual framework of specific steps to fulfill several technical challenges associated with qualifying materials for performance in radiation environments on an accelerated time frame informed by the state of the art in materials science and a review of the current regulatory landscape. The objective of this section of the Environmental Effects technical area is to critically evaluate and refine the proposed qualification framework presented under AMMT by integrating the research results of the neutron irradiations, the ion irradiations, and modeling efforts. These ongoing efforts span across Argonne National Laboratory (ANL), Idaho National Laboratory (INL), and Oak Ridge National Laboratory (ORNL) and are closely coordinated.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Drosophila melanogaster pigmentation demonstrates adaptive phenotypic parallelism over multiple spatiotemporal scales

Abstract Populations are capable of responding to environmental change over ecological timescales via adaptive tracking. However, the translation from patterns of allele frequency change to rapid adaptation of complex traits remains unresolved. We used abdominal pigmentation in Drosophila melanogaster as a model phenotype to address the nature, genetic architecture, and repeatability of rapid adaptation in the field. We show that D. melanogaster pigmentation evolves as a highly parallel and deterministic response to shared environmental variation across latitude and season in natural North American populations. We then experimentally evolved replicate, genetically diverse fly populations in field mesocosms to remove any confounding effects of demography and/or cryptic structure that may drive patterns in wild populations; we show that pigmentation rapidly responds, in parallel, in fewer than 15 generations. Thus, pigmentation evolves concordantly in response to spatial and temporal climatic axes. We next examined whether phenotypic differentiation was associated with allele frequency change at loci with established links to genetic variance in pigmentation in natural populations. We found that across all spatial and temporal scales, phenotypic patterns were associated with variation at pigmentation-related loci, and the sets of genes we identified at each scale were largely nonoverlapping. Therefore, our findings suggest that parallel phenotypic evolution is associated with distinct components of the polygenic architecture shifting across each environmental axis to produce redundant adaptive patterns.

Evolutionary Biology↗
DOE OSTI2024

Bottomonium suppression in 5.02 and 8.16 TeV 𝑝-Pb collisions

Here, we compute the suppression of ϒ⁡(1⁢𝑆), ϒ⁡(2⁢𝑆), and ϒ⁡(3⁢𝑆) states in 𝑝-Pb collisions relative to 𝑝⁢𝑝 collisions, including nuclear parton distribution function (nPDF) effects, coherent energy loss, momentum broadening, and final-state interactions in the quark-gluon plasma. We employ the EPPS21 nPDFs and calculate the uncertainty resulting from variation over the associated error sets. To compute coherent energy loss and momentum broadening, we follow the approach of Arleo, Peigne, and collaborators. The 3+1⁢D viscous hydrodynamical background evolution of the quark-gluon plasma is generated by anisotropic hydrodynamics. The in-medium suppression of bottomonium in the quark-gluon plasma is computed using a next-to-leading-order open quantum system framework formulated within potential nonrelativistic quantum chromodynamics. We find that inclusion of all these effects provides a reasonable description of experimental data from the ALICE, ATLAS, CMS, and LHCb Collaborations for the suppression of ϒ⁡(1⁢𝑆), ϒ⁡(2⁢𝑆), and ϒ⁡(3⁢𝑆) as a function of both transverse momentum and rapidity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning

X-ray diffraction is ideal for probing the sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and because of the inability to deconvolute the effects of different lattice deformation mechanisms. Here, we present a novel approach that uses combinations of physics-based modeling and machine learning to deconvolve thermal and mechanical elastic strains for diffraction data analysis. The method builds on a previous effort to extract thermal strain distribution information from diffraction data. The new approach is applied to extract the evolution of the thermomechanical state during laser melting of an Inconel 625 wall specimen which produces significant residual stress upon cooling. A combination of heat transfer and fluid flow, elasto-plasticity and X-ray diffraction simulations is used to generate training data for machine-learning (Gaussian process regression, GPR) models that map diffracted intensity distributions to underlying thermomechanical strain fields. First-principles density functional theory is used to determine accurate temperature-dependent thermal expansion and elastic stiffness used for elasto-plasticity modeling. The trained GPR models are found to be capable of deconvoluting the effects of thermal and mechanical strains, in addition to providing information about underlying strain distributions, even from complex diffraction patterns with irregularly shaped peaks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The High Latitude Ionospheric Response to the Major May 2024 Geomagnetic Storm: A Synoptic View

Abstract The high latitude ionospheric evolution of the May 10‐11, 2024, geomagnetic storm is investigated in terms of Total Electron Content and contextualized with Incoherent Scatter Radar and ionosonde observations. Substantial plasma lifting is observed within the initial Storm Enhanced Density plume with ionospheric peak heights increasing by 150–300 km, reaching levels of up to 630 km. Scintillation is observed within the cusp during the initial expansion phase of the storm, spreading across the auroral oval thereafter. Patch transport into the polar cap produces broad regions of scintillation that are rapidly cleared from the region after a strong Interplanetary Magnetic Field reversal at 2230UT. Strong heating and composition changes result in the complete absence of the F2‐layer on the eleventh, suffocating high latitude convection from dense plasma necessary for Tongue of Ionization and patch formation, ultimately resulting in a suppression of polar cap scintillation on the eleventh.

Themens, David R.↗
DOE OSTI2025

Cations Enhance Hydride Transfer to Noncatalytic Metals in Concentrated Alkaline Electrolytes

Alkali metal cations are known to influence the kinetics of the hydrogen evolution reaction (HER), acting as either promoters or inhibitors to the rate-determining step depending on the metal surface, local pH, and cation concentration. Despite the importance of concentrated electrolytes for commercial electrochemical cells, the impact of cations on the HER in concentrated alkaline environments (>1 M) and in mixed cation systems remains poorly understood. Here, this study quantifies the HER kinetics at polycrystalline metal surfaces (Pt, Au, Cu, and Fe) and the equilibrium solvation environment in pure and mixed alkali metal hydroxide electrolytes at concentrations up to 3.0 M. Kinetic analyses of Au, Cu, and Fe revealed a positive cation-concentration-effect that was primarily driven by changes to the charge transfer coefficient. Multinuclear NMR spectroscopy examined the solvation of H 2 O/OH – species and the alkali cations as a function of (mixed) alkali cation concentration(s), and demonstrated rapid exchange between solvent, hydroxide, and solvated cations. Together, these findings support models where HER kinetics on noncatalytic metal surfaces in strongly alkaline conditions are primarily governed by the average polarization and polarizability of the metal/solution interface and that increasing cation activity continues to increase the transfer coefficient at metal-hydroxide concentrations up to 3.0 M. Electrolytes and additives which can outcompete weakly hydrated cations and disrupt the interfacial water structure are expected to suppress parasitic HER at electrodes for energy storage and electroplating.

Cations↗