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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Time irreversibility as an indicator of approaching tipping points in Earth subsystems

With shifting environmental trends, many Earth system elements may be poised to undergo critical transitions or ‘tipping’. Reliable anticipation of these tipping elements is vital to inform policy decisions. Many of the current methods for tipping point detection are based on loss of resilience or ‘critical slowdown’ of the system as it approaches a tipping point. However, these methods are prone to false alarms; the detected slowdown may be an artifact of nonstationary noise unrelated to tipping behavior. Here, we explore the efficacy of early warning signs based on a nonequilibrium thermodynamics framework. The model-free detection method relies on the increased intrinsic time-irreversibility due to detailed balance breaking, preceding the onset of tipping or instabilities. We demonstrate that these EWSs are effective for tipping point detection and robust against false alarms due to nonstationary noise, using idealized models for two key elements of the Earth system that are prone to tipping: the Atlantic Meridional Overturning Circulation and Arctic sea-ice loss.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Effects of screening and pressure ionization on the electron broadening of spectral lines in dense plasmas

Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wave functions of both bound and free electrons. In order to study how dense plasma effects influence the electron broadening of spectral lines, this paper incorporates electron wave functions from an average-atom (AA) model to calculate the linewidth of the B III 2⁢𝑝−2⁢𝑠 transition at 𝑇 = 10 eV for mass densities ranging from 𝜌 = 10 −4 to 0.4⁢ g⁡/cc. The calculation method uses the impact approximation, allowing the linewidth to be written in terms of electron-collision cross sections and an interference term. Compared to an otherwise identical calculation that uses Coulomb free wave functions, the AA method is found to modify both the cross sections and the resulting linewidth at sufficiently high density by introducing screening and pressure-ionized bound states. Screening lowers the cross sections at low energies and near electron excitation thresholds, while pressure-ionized bound states introduce resonances into the continuum. Thus, as the density increases, the relative linewidth between the AA and Coulomb calculations follows a general decrease because of screening, with sharp increases at various intervals due to pressure ionization. Finally, the AA results are also compared with a common approach to introduce screening through the interaction potential and reduced models that use the Bethe formula for the inelastic electron-collision cross sections.

electronic excitation & ionization↗
DOE OSTI2025

Acoustophoretic Additive Manufacturing for Scalable 3D Battery Electrodes

This project focused on investigating two acoustic-based processing methods: a nozzle-based printhead and a chamber that map to two different battery electrode architectures: (1) a line-pattern electrode and (2) a grid-pattern electrode. These two parallel manufacturing and electrode geometry explorations were proposed for the project to understand the process space of acoustic-based manufacturing methods to fabricate patterned battery electrodes. This two-path exploration also allowed us to de-risk the overall project and not rely on a single process for creating patterned electrodes. This project consisted of six high-level tasks aimed at transitioning the concept of acoustic focusing for battery electrodes from a technology readiness level (TRL) of 1 to 3 by project conclusion. Overall, we believe we have developed a practical and high-impact processing method that is chemistry agnostic and suitable for large-area fabrication of both 3D LIBs and other functional material systems where structuring on the scale of tens of microns has the potential to break conventional bulk material trade-offs in performance. In the case of batteries for electric vehicles, structuring 3D LIBs with our acoustic process breaks traditional energy and power trade-offs observed with conventional flat battery packs.

25 ENERGY STORAGE↗
DOE OSTI2024

Phase Transitions in Organic and Organic/Inorganic Aerosol Particles

The phase state of aerosol particles can impact numerous atmospheric processes, including new particle growth, heterogeneous chemistry, cloud condensation nucleus formation, and ice nucleation. In this article, the phase transitions of inorganic, organic, and organic/inorganic aerosol particles are discussed, with particular focus on liquid-liquid phase separation (LLPS). The physical chemistry that determines whether LLPS occurs, at what relative humidity it occurs, and the resultant particle morphology is explained using both theoretical and experimental methods. The known impacts of LLPS on aerosol processes in the atmosphere are discussed. Finally, potential evidence for LLPS from field and chamber studies is presented. By understanding the physical chemistry of the phase transitions of aerosol particles, we will acquire a better understanding of aerosol processes, which in turn impact human health and climate.

Chemistry↗
DOE OSTI2025

Static and dynamic properties of atomic nuclei with high-resolution potentials

Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A theoretical kinetic study of ĊH 3 + ṄH 2 : From electronic structure to NH 3 /CH 4 combustion modelling implications

Carbon–nitrogen interaction reactions play an important role in governing the reactivity of ammonia blended fuels. However, there remains uncertainties regarding their detailed reaction pathways and rate constants, hampering the development of high-fidelity chemical kinetic models. In this study, the kinetics of ĊH 3 + ṄH 2 , a key C–N interaction reaction in ammonia/methane blend combustion have been investigated. The potential energy surface has been explored using the high-level ANL0F method, yielding highly accurate stationary point energies that agree with ATcT values within 0.1 kcal mol –1 . Variable reaction coordinate transition state theory is used to treat the barrierless association and decomposition reaction channels, based on directly sampled radical-radical interaction energies at the CASPT2-F12(2e,2o)/cc-pVTZ-F12 level of theory. The minimum transitional mode numbers of states obtained are then coupled with the RRKM/master equation to calculate temperature- and pressure-dependent rate constants. Our a priori calculations capture available experimental measurements from the literature very well. The calculated rate constants have been incorporated into an NH 3 /CH 4 chemical kinetic model currently under development at the University of Galway. The effect of the updated kinetic data for ĊH 3 + ṄH 2 on model predicted NH 3 /CH 4 fuel reactivity is elucidated.

ab initio↗
DOE OSTI2024

Nanoscale Ferroelectric Programming of van der Waals Heterostructures

We demonstrate an approach to creating nanoscale potentials in van der Waals layers integrated with a buried programmable ferroelectric layer. Using ultra-low-voltage electron beam lithography (ULV-EBL), we can program the ferroelectric polarization in Al 1–x B x N (AlBN) thin films, generating structures with sizes as small as 35 nm. We demonstrate the ferroelectric field effect with a graphene/vdW stack on AlBN by creating a p–n junction. This resist-free, high-resolution, contactless patterning method offers a new pathway to integrate ferroelectric films with a wide range of two-dimensional layers including transition-metal dichalcogenides (TMD), enabling arbitrary programming and top-down creation of multifunctional devices.

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

Phase stability in the Hf-N and Zr-N systems

Hf and Zr nitrides are promising compounds for many technologically important areas, including high-temperature structural applications, quantum computing, and solar and optical applications. Here, this article reports on a comprehensive first-principles statistical mechanics study of phase stability in the Hf-N and Zr-N binary systems. A high solubility of nitrogen in the hcp forms of Hf and Zr is predicted. The rocksalt forms of HfN and ZrN can also tolerate a high degree of off-stoichiometry through the introduction of nitrogen and metal vacancies. The Hf-N binary favors a family of stacking faulted parent crystal structures at intermediate nitrogen concentrations that host a unique form of short-range order among nitrogen interstitials and vacancies. These phases can accommodate some degree of configurational entropy and remain ordered to temperatures as high as 1200 K.

Monte Carlo methods↗
DOE OSTI2025

If We Build Them, They Will Run: Automated HPC Apps Deployment and Profiling with eBPF in Cloud

The high performance computing (HPC) community is in a period of transition. The rise of AI/ML coupled with a changing landscape of resources deems portability a new metric of performance, and methods to move between on-premises and cloud environments and assess compatibility are paramount. Here we design and test a strategy for bridging the gap between traditional HPC and Kubernetes environments – first containerizing applications, providing automated orchestration to run studies, and packaging the setup with automated means to assess performance using low overhead eXtended Berkeley Packet Filter (eBPF) programs. We first assess different designs for eBPF collection, demonstrating a tradeoff between number of programs deployed on a node and overhead added. We develop 5 low overhead eBPF programs that combine with streaming ML models to assess CPU, futex, TCP, shared memory, and file access across four different builds of an HPC application for CPU and GPU. We use eBPF data to generate insights into the possible underlying etiology of scaling issues. We then assess compatibility of a well-known benchmark, HPCG, across matrices of micro-architectures and optimization levels (217 containers across 24 instance types and over 7500 runs). We provide to the community 30 applications to deploy in our automated setup and perform a scaling study from 4 to a maximum of 256 nodes for both CPU and GPU applications. Finally, we use our gained knowledge about performance to generate compatibility artifacts that are used by a newly developed Kubernetes controller to intelligently select instance type based on optimizing a figure of merit. Along with insights to scaling in this environment with a collection of applications and templates to work from, we provide an overall strategy for approaching HPC application deployment and image selection based on compatibility in cloud.

Computer science↗
DOE OSTI2025

Time-resolved probing of laser-induced nanostructuring processes in liquids

Laser synthesis and processing of colloids (LSPC) in liquids has gained widespread applications in producing nanomaterials of different classes of solids. While the technical processes in different cases of ablation, fragmentation or colloidal fusion may look macroscopically different in each application, the underlying fundamental mechanisms are always the same cascade of laser interaction with matter, non-thermal or thermal energy deposition, phase transitions, and the subsequent structure formation processes. Disentangling these mechanisms represents a veritable challenge, as ultrafast and structurally sensitive experimental methods are required. This review presents a discussion of how state-of-the-art experimental protocols using ultrafast lasers and sensitive structural probes, such as electrons or X-rays are able to address this challenge. In particular, it is possible to investigate LSPC on single objects using single probe pulses and avoid accumulation effects in a heterogeneous sample. The presented results capture structure formation with femtosecond and atomic scale resolution. Ultrafast time-resolved probing approaches are key to revealing the transient states and pathways that govern material transformation in LSPC.

X-ray scattering↗
DOE OSTI2025

A parcel-level evaluation of distributed wind opportunity in the contiguous United States

This study examines the potential for distributed wind (DW) energy across the contiguous United States, leveraging advancements in the National Renewable Energy Laboratory's distributed wind model, dWind. The novel modeling approach described here utilizes a high-resolution dataset and analyzes over 150 million parcels, a significant improvement from prior methods that extrapolated results from a smaller random sample. This achievement is enabled through key model performance improvements, such as transitioning to multiprocessing, which reduces runtime by 97 %. This optimized, high-resolution approach allows the inspection of technology deployment potential and impact on a variety of scales tailored to individual properties and regions. The results here align with prior work showing substantial opportunity for energy generation using DW technologies. Key findings reveal a substantial increase from prior results in estimated technical and economic potential for DW. Metrics tuned to highlight economic potential also show increased incentives supporting rural adoption. Results are spatially aggregated for usability and published via the U.S. Department of Energy Wind Data Portal and a custom scenario visualization platform, aiding policymakers, industry, and property owners in assessing DW viability across various scenarios and spatial scales.

17 WIND ENERGY↗
DOE OSTI2025

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electron beam characterization via quantum coherent optical magnetometry

We present a quantum optics-based detection method for determining the position and current of an electron beam. As electrons pass through a dilute vapor of rubidium atoms, their magnetic field perturbs the atomic spin's quantum state and causes polarization rotation of a laser resonant with an optical transition of the atoms. By measuring the polarization rotation angle across the laser beam, we recreate a 2D projection of the magnetic field and use it to determine the e-beam position, size, and total current. We tested this method for an e-beam with currents ranging from 30 to 110 μA. Our approach is insensitive to electron kinetic energy, and we confirmed that experimentally between 10 and 20 keV. In conclusion, this technique offers a unique platform for noninvasive characterization of charged particle beams used in accelerators for particle and nuclear physics research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Multidimensional Coherent Spectroscopy of van der Waals materials and heterostructures (Final Technical Report)

This project advanced multidimensional coherent spectroscopy (MDCS) and related spectroscopic-imaging methods as quantitative probes of many-body optical excitations in two-dimensional (2D) van der Waals (vdW) semiconductors and their heterostructures. Monolayer transition-metal dichalcogenides (TMDs) such as MoSe 2 and WSe 2 provide a uniquely strong platform for excitonic physics due to reduced dielectric screening, which enhances Coulomb interactions and makes higher-order correlated states (e.g., biexcitons and exciton–trion correlations) more prominent than in conventional bulk semiconductors. At the same time, the same sensitivity that enables strong interactions also increases susceptibility to spatial inhomogeneity—e.g., strain gradients, wrinkles, nanoscale disorder potentials, and charge puddling—which can broaden resonances, obscure interaction signatures, and complicate device-to-device reproducibility. The work reported here addressed this dual opportunity and challenge by: (i) developing and deploying coherent multidimensional methods (including double-quantum MDCS) capable of isolating interaction signals with reduced background, (ii) integrating electrostatic control to tune carrier populations and interaction strengths in situ, and (iii) introducing complementary spatially resolved photoluminescence (PL) techniques—hyperspectral PL imaging and polarization-/field-dependent PL lineshape analysis—to directly quantify disorder, strain, and localization that govern the coherent response.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing New Bosons and Nuclear Structure with Ytterbium Isotope Shifts

In this Letter, we present mass-ratio measurements on highly charged Yb 42+ ions with a precision of 4 ×10 -12 and isotope-shift measurements on Yb + on the 2 S 1/2 → 2 D 5/2 and 2 S 1/2 → 2 F 7/2 transitions with a precision of 4 ×10 -9 for the isotopes 168,170,172,174,176 Yb. We present a new method that allows us to extract higher-order changes in the nuclear charge distribution along the Yb isotope chain, benchmarking ab initio nuclear structure calculations. Additionally, we perform a King plot analysis to set bounds on a fifth force in the keV/c 2 to MeV/c 2 range coupling to electrons and neutrons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Investigating explainable transfer learning for battery lifetime prediction under state transitions

Battery lifetime prediction at early cycles is crucial for researchers and manufacturers to examine product quality and promote technology development. Machine learning has been widely utilized to construct data-driven solutions for high-accuracy predictions. However, the internal mechanisms of batteries are sensitive to many factors, such as charging/discharging protocols, manufacturing/storage conditions, and usage patterns. These factors will induce state transitions, thereby decreasing the prediction accuracy of data-driven approaches. Transfer learning is a promising technique that overcomes this difficulty and achieves accurate predictions by jointly utilizing information from various sources. Hence, we develop two transfer learning methods, Bayesian Model Fusion and Weighted Orthogonal Matching Pursuit, to strategically combine prior knowledge with limited information from the target dataset to achieve superior prediction performance. From our results, our transfer learning methods reduce root-mean-squared error by 41% through adapting to the target domain. Furthermore, the transfer learning strategies identify the variations of impactful features across different sets of batteries and therefore disentangle the battery degradation mechanisms and the root cause of state transitions from the perspective of data mining. These findings suggest that the transfer learning strategies proposed in our work are capable of acquiring knowledge across multiple data sources for solving specialized issues.

25 ENERGY STORAGE↗
DOE OSTI2025

Development Of Non-Invasive Beam Diagnostics By Quantum Optics-Based Detection

We report our effort and latest progress developing diagnostics using quantum optics-based detection method for determining the spatial properties and current of electron beams. As electrons pass through a dilute vapor of rubidium atoms, their magnetic field perturb the atomic spin’s quantum state and causes polarization rotation of a laser resonant with an optical transition of the atoms. By measuring the polarization rotation angle across the laser beam, we recreate a 2D projection of the magnetic field and use it to determine the e-beam position, size and total current. We tested this method for an e-beam with currents ranging from 30 to 110 µA. Our study shows this approach is insensitive to electron kinetic energy, and is initially verified experimentally between 10 to 20 keV. A different approach was also performed with highly excited rubidium atoms in Rydberg states through a coherent two photon process. We use this detection scheme to measure the electric field generated by a

Zhang, S. [Thomas Jefferson National Accelerator F↗
DOE OSTI2024

Tuning the Spin Transition and Carrier Type in Rare-Earth Cobaltates via Compositional Complexity

There is growing interest in material candidates with properties that can be engineered beyond traditional design limits. Compositionally complex oxides (CCO), often called high entropy oxides, are excellent candidates, wherein a lattice site shares more than four cations, forming single-phase solid solutions with unique properties. However, the nature of compositional complexity in dictating properties remains unclear, with characteristics that are difficult to calculate from first principles. Here, in this study, compositional complexity is demonstrated as a tunable parameter in a spin-transition oxide semiconductor La 1- x (Nd, Sm, Gd, Y) x/4 CoO 3 , by varying the population x of rare earth cations over 0.00≤ x≤ 0.80. Across the series, increasing complexity is revealed to systematically improve crystallinity, increase the amount of electron versus hole carriers, and tune the spin transition temperature and on-off ratio. At high a population (x = 0.8), Seebeck measurements indicate a crossover from hole-majority to electron-majority conduction without the introduction of conventional electron donors, and tunable complexity is proposed as new method to dope semiconductors. First principles calculations combined with angle resolved photoemission reveal an unconventional doping mechanism of lattice distortions leading to asymmetric hole localization over electrons. Thus, tunable complexity is demonstrated as a facile knob to improve crystallinity, tune electronic transitions, and to dope semiconductors beyond traditional means.

36 MATERIALS SCIENCE↗