Search NASA⌕ Search

SEARCH · Search NASA

Results for “74 ATOMIC AND MOLECULAR PHYSICS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

1,696 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Few is different: deciphering many-body dynamics in mesoscopic quantum gases

Emergent macroscopic descriptions of matter, such as hydrodynamics, are central to our description of complex physical systems across a wide spectrum of energy scales. The conventional understanding of these many-body phenomena has recently been shaken by a number of experimental findings. Collective behavior of matter has been observed in mesoscopic systems, such as high-energy hadron–hadron collisions, or ultracold gases with only a few strongly interacting fermions. In such systems, the separation of scales between macroscopic and microscopic dynamics (at the heart of any effective theory) is inapplicable. To address the conceptual challenges that arise from these observations and explore the universality of emergent descriptions of matter, the EMMI Rapid Reaction Task Force was assembled. This document summarizes the RRTF discussions on recent theoretical and experimental advances in this rapidly developing field. Leveraging technological breakthroughs in the control of quantum systems, we can now quantitatively explore what it means for a system to exhibit behavior beyond the sum of its individual parts. In particular, the report highlights how the (in)applicability of hydrodynamics and other effective theories can be probed across three principal frontiers: the size frontier, the equilibrium frontier, and the interaction frontier.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Squeezing quantum states in three-dimensional twisted crystals

Bloch's theorem provides a conventional starting point for describing wave propagation in periodic media, but in ordered materials where competing spatial periods coexist it is rendered ineffective, often with dramatic consequences. Here we develop an alternate approach that uses coherent free-particle vortex states to study quantum states in supertwisted crystals: three-dimensional stacks of atomically thin two-dimensional layers. Here, this formalism leads naturally to the representation of the spectrum using squeezed coherent states, and it reveals the crucial role of a Coriolis coupling in the equations of motion. This identifies an underlying noncommutative geometry and novel edge state structure in a family of complex ordered structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine Learning for Predicting Multipactor Susceptibility in Planar RF Structures

Multipactor discharge is a persistent challenge in high-power microwave (HPM) and accelerator systems, where secondary electron avalanches can cause heating, vacuum degradation, and failure. This work presents the first supervised machine learning (ML) framework for multipactor prediction, trained on high-fidelity 3D Particle-in-Cell (PIC) simulation data in planar geometries. The model maps operational, geometric, and material-dependent secondary electron yield (SEY) parameters to the time-averaged electron growth rate, enabling rapid reconstruction of susceptibility charts. Among the models evaluated, tree-based ensemble methods such as Random Forest and Extra Trees demonstrate superior generalization to unseen materials compared to neural networks such as multilayer perceptron (MLP). Performance metrics, including Intersection over Union (IoU), Structural Similarity Index Measure (SSIM), and Pearson correlation, show close agreement with simulation benchmarks. Principal Component Analysis attributes generalization limits to material feature-space disjointedness.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Search for New Physics via Low-Energy Electron Recoils with a 4.2 Tonne-Year Exposure from the LZ Experiment

We report results from searches for new physics models through electron recoils using data collected by the LUX-ZEPLIN experiment during its first two science runs, with a total exposure of 4.2 tonne−years. The observed data are consistent with a background-only hypothesis. Constraints are derived for electromagnetic interactions of solar neutrinos, solar axionlike particles (ALPs), mirror dark matter, and the absorption of bosonic dark matter candidates. The inverse Primakoff process for 57 Fe deexcitation solar ALPs is considered for the first time. These results represent the most stringent constraints to date on keV-scale Primakoff and 57 Fe solar ALPs, bosonic dark matter, mirror dark matter, and neutrino millicharge, while remaining competitive for the other signal models investigated.

Axion-like particles↗
DOE OSTI2025

Design Strategies Based on Electronic Interactions for Effective Catalysts in Lithium–Sulfur Batteries

Abstract Lithium–sulfur batteries (LSBs) are considered promising next‐generation batteries due to their high energy density (>500 W h kg −1 ). However, LSBs exhibit an unsatisfactory energy density (<400 W h kg −1 ) and cycle life (<300 cycles) because of the shuttle effect caused by soluble lithium polysulfide (LiPS) intermediates and the sluggish conversion reaction kinetics caused by insulating sulfur (S 8 ) and lithium sulfide (Li 2 S). Although various types of catalysts, including metal‐based compounds to single‐atom catalysts, have been reported to address these issues, most catalysts exhibited limited catalytic activity under practical lean electrolyte conditions (<5 µL mg −1 ). A comprehensive understanding of the synthetic strategy and catalytic mechanism of catalysts is essential for their design, but understanding the electronic effects of the catalysts and LiPS is more important. Furthermore, the electronic design of these catalysts is not well understood. In this review, we introduce the catalytic mechanisms in LSBs and discuss catalyst design strategies in terms of electronic effects on the interactions between reactants and catalysts, with a primary focus on heterogeneous catalytic systems. We additionally consider how the electronic property of homogeneous systems, particularly redox mediators, affects catalytic behavior under lean electrolyte conditions and propose future research directions for catalyst development in LSBs.

Chemistry↗
DOE OSTI2023

Surface analysis insight note: Illustrating the effect of adventitious contamination on Pt photoemission peak intensities

Adventitious carbon contaminations are not only omnipresent and used for charge referencing of XPS spectra but also can alter the apparent presence of the element peaks that span over the large spectral window of binding energies. This Insight note describes the effect of an adventitious contamination layer on Pt and presents, in brief, the approach whereby the component spectra are derived for ion beam cleaned Pt samples that can then utilize linear mathematics to peak fit said spectra thus quantifying the amount of each component including that assigned to the contamination itself of Pt metal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bridging Additive Manufacturing and Electronics Printing in the Age of AI

Printing techniques have been instrumental in developing flexible and stretchable electronics, including organic light-emitting diode displays, organic thin film transistor arrays, electronic skins, organic electrochemical transistors for biosensors and neuromorphic computing, as well as flexible solar cells with low-cost processes such as inkjet printing, ultrasonic nozzle, roll-to-roll coating. The rise of additive manufacturing provides even more opportunities to print electronics in automated and customizable ways. In this work, we will review the current technologies of printing electronics (including printed batteries, supercapacitors, fuel cells, and sensors), especially with 3D printing. In this age of ongoing AI revolution, the application of AI algorithms is discussed in terms of combining them with 3D printing and electronics printing for a future with automated optimization, sustainable design, and customizable and scalable manufacturing.

Chemistry↗
DOE OSTI2026

Nuclear Security Risks for HALEU Fuels

There is growing interest in high-assay low-enriched uranium (HALEU) for use in advanced nuclear reactors as a high-energy fuel source. The primary objectives of this report are to identify the security risks that directly result from HALEU and to identify the gaps and challenges it presents from a theft and sabotage perspective. This study focuses on HALEU security risks for the front end of the fuel cycle and includes a review of the supply chain, fuel fabrication, and transport for terrestrial reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Enhancement of Superconductivity in WP via Oxide-Assisted Chemical Vapor Transport

Tungsten monophosphide (WP) has been reported to superconduct below 0.8 K, and theoretical work has predicted an unconventional Cooper pairing mechanism. Here we present data for WP single crystals grown by means of chemical vapor transport (CVT) of WO3, P, and I2. In comparison to synthesis using WP powder as a starting material, this technique results in samples with substantially decreased low-temperature scattering and favors a more three-dimensional morphology. We also find that the resistive superconducting transitions in these samples begin above 1 K. Variation in Tc is often found in strongly correlated superconductors, and its presence in WP could be the result of influence from a competing order and/or a non-s-wave gap.

Chemistry↗
DOE OSTI2024

Hamiltonian switching control of noisy bipartite qubit systems

Abstract We develop a Hamiltonian switching ansatz for bipartite control that is inspired by the quantum approximate optimization algorithm, to mitigate environmental noise on qubits. We demonstrate the control for a central spin coupled to bath spins via isotropic Heisenberg interactions, and then make physical applications to the protection of quantum gates performed on superconducting transmon qubits coupling to environmental two-level-systems (TLSs) through dipole-dipole interactions, as well as on such qubits coupled to both TLSs and a Lindblad bath. The control field is classical and acts only on the system qubits. We use reinforcement learning with policy gradient to optimize the Hamiltonian switching control protocols, using a fidelity objective for specific target quantum gates. We use this approach to demonstrate effective suppression of both coherent and dissipative noise, with numerical studies achieving target gate implementations with fidelities over 0.9999 (four nines) in the majority of our test cases and showing improvement beyond this to values of 0.999 999 999 (nine nines) upon a subsequent optimization by GRadient Ascent Pulse Engineering (GRAPE). We analyze how the control depth, total evolution time, number of environmental TLS, and choice of optimization method affect the fidelity achieved by the optimal protocols and reveal some critical behaviors of bipartite control of quantum gates.

Physics↗
DOE OSTI2024

Active Learning for Rapid Targeted Synthesis of Compositionally Complex Alloys

The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced human operator does significantly better than a novice but still struggles to consistently achieve precision when synthesis parameters are coupled. The time to optimize synthesis becomes a barrier to exploring scientifically and technologically exciting compositionally complex materials. This investigation demonstrates an active learning (AL) approach for optimizing physical vapor deposition synthesis of thin-film alloys with up to five principal elements. We compared AL-based on Gaussian process (GP) and random forest (RF) models. The best performing models were able to discover synthesis parameters for a target quinary alloy in 14 iterations. We also demonstrate the capability of these models to be used in transfer learning tasks. RF and GP models trained on lower dimensional systems (i.e., ternary, quarternary) show an immediate improvement in prediction accuracy compared to models trained only on quinary samples. Furthermore, samples that only share a few elements in common with the target composition can be used for model pre-training. We believe that such AL approaches can be widely adapted to significantly accelerate the exploration of compositionally complex materials.

Chemistry↗
DOE OSTI2023

Long‐Life Lithium‐Metal Batteries with an Ultra‐High‐Nickel Cathode and Electrolytes with Bi‐Anion Activity

Abstract Anion chemistry in electrolytes can greatly dictate the nature and quality of passivation layers on both cathode and anode surfaces. This will be more significant when it comes to highly reactive Li‐metal anode and aggressive high‐nickel cathodes. Herein, a competitive bi‐anion activity is found in electrolytes with the co‐existence of two anions, which leads to a controlled Li‐salt decomposition kinetics and entirely favorable interphasial chemistry on both Li‐metal anode and ultrahigh‐nickel cathode. The proposed bi‐anion localized high‐concentration electrolytes are demonstrated to exhibit superior electrochemical compatibility toward Li metal and long‐term cycling stabilities under both 4.4 and 4.6 V in Li‐metal batteries with ultrahigh‐nickel cathode. This study sheds fresh light on dendrite‐free Li‐metal anodes and provides guidance to achieve high‐energy‐density batteries.

Chemistry↗
DOE OSTI2024

From wide to ultrawide-bandgap semiconductors for high power and high frequency electronic devices

Abstract Wide and ultrawide-bandgap (U/WBG) materials have garnered significant attention within the semiconductor device community due to their potential to enhance device performance through their substantial bandgap properties. These exceptional material characteristics can enable more robust and efficient devices, particularly in scenarios involving high power, high frequency, and extreme environmental conditions. Despite the promising outlook, the physics of UWBG materials remains inadequately understood, leading to a notable gap between theoretical predictions and experimental device behavior. To address this knowledge gap and pinpoint areas where further research can have the most significant impact, this review provides an overview of the progress and limitations in U/WBG materials. The review commences by discussing Gallium Nitride, a more mature WBG material that serves as a foundation for establishing fundamental concepts and addressing associated challenges. Subsequently, the focus shifts to the examination of various UWBG materials, including AlGaN/AlN, Diamond, and Ga 2 O 3 . For each of these materials, the review delves into their unique properties, growth methods, and current state-of-the-art devices, with a primary emphasis on their applications in power and radio-frequency electronics.

Materials Science↗
DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗
DOE OSTI2024

Thermal partition function of $$ {J}_3{\overline{J}}_3 $$ deformed AdS3

Abstract We derive a compact formula for the one-loop, bosonic string partition function of Euclideanized$$ {J}_3{\overline{J}}_3 $$ J 3 J ¯ 3 deformedAdS 3 with periodic Euclidean time as an integral transform of the partition function of the undeformed EuclideanizedAdS 3 . Such a deformation is interpretable as an irrelevant “single-trace$$ T\overline{T} $$ T T ¯ deformation” of the boundary. We will do this by first establishing a formal procedure to compute a worldsheet torus zero point function for an exactly marginal$$ J\overline{J} $$ J J ¯ deformation of a sigma model with U(1) L × U(1) R global symmetry. We then describe how this procedure is implemented on SL(2,R) sigma model and its Euclidean continuation. Finally, we describe the embedding of the deformed SL(2,R) torus amplitude into critical string theory and interpret the result as the leading perturbative contribution to the thermal partition function of the deformed theory.

Physics↗
DOE OSTI2026

Hierarchical low Pt-loading “core-shell” electrocatalysts for the oxygen reduction reaction in fuel cells

The sluggish kinetics of the oxygen reduction reaction (ORR) hinder cost-effective polymer electrolyte fuel cells (PEFCs), which rely on scarce, expensive platinum-based electrocatalysts (ECs). Here, we present a novel synthesis method for ORR ECs achieving exceptional platinum utilization. The design features a hierarchical “multi-carbon” support comprising carbon nanoparticles interacting with graphene nanoplatelets as the “core”, encapsulated by a porous carbon nitride (CN) “shell”. This configuration promotes strong core/shell interactions and a bimodal active site distribution, consisting of chemically dispersed Pt and Ni single-atom complexes and PtNix alloy nanoclusters embedded in the CN shell. These advantages enable high activity and durability, achieving an ORR activity of 1.6 A mgPt−1 at 0.9 V vs. RHE-an order of magnitude higher than Pt/C (0.17 A mgPt−1). A proof-of-concept PEFC demonstrates a specific power of 12.0 kW gPt−1 at 0.60 V. This approach offers a significant step toward more efficient and sustainable PEFC technologies.

Pagot, Gioele [University of Padova, Italy]↗