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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Measurement of space charge effects in the MicroBooNE LArTPC using cosmic muons

Large liquid argon time projection chambers (LArTPCs), especially those operating near the surface, are susceptible to space charge effects. In the context of LArTPCs, the space charge effect is the build-up of slow-moving positive ions in the detector primarily due to ionization from cosmic rays, leading to a distortion of the electric field within the detector. This effect leads to a displacement in the reconstructed position of signal ionization electrons in LArTPC detectors ("spatial distortions"), as well as to variations in the amount of electron-ion recombination experienced by ionization throughout the volume of the TPC. We present techniques that can be used to measure and correct for space charge effects in large LArTPCs by making use of cosmic muons, including the use of track pairs to unambiguously pin down spatial distortions in three dimensions. Finally, the performance of these calibration techniques are studied using both Monte Carlo simulation and MicroBooNE data, utilizing a UV laser system as a means to estimate the systematic bias associated with the calibration methodology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Toward the discovery of matter creation with neutrinoless β β decay

The discovery of neutrinoless ββ decay could soon be within reach. This hypothetical ultrarare nuclear decay offers a privileged portal to physics beyond the standard model of particle physics. Its observation would constitute the discovery of a matter-creating process, corroborating leading theories of why the Universe contains more matter than antimatter, and how forces unify at high energy scales. It would also prove that neutrinos and antineutrinos are not two distinct particles but can transform into each other, with their mass described by a unique mechanism conceived by Majorana. The recognition that neutrinos are not massless necessitates an explanation and has boosted interest in neutrinoless ββ decay. The field stands now at a turning point. Further, a new round of experiments is currently being prepared for the next decade to cover an important region of parameter space. In parallel, advances in nuclear theory are laying the groundwork to connect the nuclear decay with the underlying new physics. Meanwhile, the particle theory landscape continues to find new motivations for neutrinos to be their own antiparticle. This review brings together the experimental, nuclear theory, and particle theory aspects connected to neutrinoless ββ decay to explore the path toward, and beyond, its discovery.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Accurately simulating nine-dimensional phase space of relativistic particles in strong fields

Next-generation high-power laser systems that can be focused to ultra-high intensities exceeding 10 23 W/cm 2 are enabling new physics regimes and applications. The physics of how these lasers interact with matter is highly nonlinear, relativistic, and can involve lowest-order quantum effects. The current tool of choice for modeling these interactions is the particle-in-cell (PIC) method. In the presence of strong electromagnetic fields, the motion of charged particles and their spin is affected by radiation reaction (either the semi-classical or the quantum limit). Standard (PIC) codes usually use Boris or similar operator-splitting methods to advance the particles in standard phase space. These methods have been shown to require very small time steps in the strong-field regime in order to obtain accurate results. In addition, some problems require tracking the spin of particles, which creates a nine-dimensional (9D) particle phase space, i.e., (x, u, s). Therefore, numerical algorithms that enable high-fidelity modeling of the 9D phase space in the strong-field regime (where both the spin and momentum evolution are affected by radiation reaction) are desired. Here we present a new particle pusher that works in 9D and 6D phase space (i.e., with and without spin) based on analytical rather than leapfrog solutions to the momentum and spin advance from the Lorentz force, together with the semi-classical form of radiation reaction in the Landau-Lifshitz equation and spin evolution given by the Bargmann-Michel-Telegdi equation. Analytical solutions for the position advance are also obtained, but these are not amenable to the staggering of space and time in standard PIC codes. These analytical solutions are obtained by assuming a locally uniform and constant electromagnetic field during a time step. The solutions provide the 9D phase space advance in terms of a particle's proper time, and a mapping is used to determine the proper time step duration for each particle as a function of the lab frame time step. Due to the analytical integration of particle trajectory and spin orbit, the constraint on the time step needed to resolve trajectories in ultra-high fields can be greatly reduced. The time step required in a PIC code for accurately advancing the fields may provide additional constraints. We present single-particle simulations to show that the proposed particle pusher can greatly improve the accuracy of particle trajectories in 6D or 9D phase space for given laser fields. We have implemented the new pusher into the PIC code Osiris. Example simulations show that the proposed pusher provides improvement for a given time step. A discussion on the numerical efficiency of the proposed pusher is also provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Phase Selection Rules of Multi‐Principal Element Alloys

Abstract Computational prediction of phase stability of multi‐principal element alloys (MPEAs) holds a lot of promise for rapid exploration of the enormous design space and autonomous discovery of superior structural and functional properties. Regardless of many plausible works that rely on phenomenological theory and machine learning, precise prediction is still limited by insufficient data and the lack of interpretability of some machine learning algorithms, e.g., convolutional neural network. In this work, a comprehensive approach is presented, encompassing the development of a complete dataset that contains 72 387 density functional theory calculations, as well as a predictive global phenomenological descriptor. The phase selection descriptor, based on atomic electronegativity and valence electron concentration, significantly outperforms the widely used valence electron concentration, excelling in both accuracy (with an f1 score of 63% compared to 47%) and its ability to predict the HCP phase (0.48 recall compared to 0). The comprehensive data mining on the global design space of 61 425 quaternary MPEAs made from 28 possible metals, together with the phenomenological theory and physical interpretation, will set up a solid computational science foundation for data‐driven exploration of MPEAs.

Chemistry↗
DOE OSTI2023

Holographic thermal correlators: a tale of Fuchsian ODEs and integration contours

We analyze real-time thermal correlation functions of conserved currents in holographic field theories using the grSK geometry, which provides a contour prescription for their evaluation. We demonstrate its efficacy, arguing that there are situations involving components of conserved currents, or derivative interactions, where such a prescription is, in fact, essential. To this end, we first undertake a careful analysis of the linearized wave equations in AdS black hole backgrounds and identify the branch points of the solutions as a function of (complexified) frequency and momentum. All the equations we study are Fuchsian with only regular singular points that for the most part are associated with the geometric features of the background. Special features, e.g., the appearance of apparent singular points at the horizon, whence outgoing solutions end up being analytic, arise at higher codimension loci in parameter space. Using the grSK geometry, we demonstrate that these apparent singularities do not correspond to any interesting physical features in higher-point functions. We also argue that the Schwinger-Keldysh collapse and KMS conditions, implemented by the grSK geometry, continue to hold even in the presence of such singularities. For charged black holes above a critical charge, we furthermore demonstrate that the energy density operator does not possess an exponentially growing mode, associated with ‘pole-skipping’, from one such apparent singularity. Our analysis suggests that the connection between the scrambling physics of black holes and energy transport has, at best, a limited domain of validity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Towards stacking fault energy engineering in FCC high entropy alloys

Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference via experimental observations or prediction using, for example, computationally intensive first-principles methods is challenging. This difficulty precludes the explicit use of SFE as an alloy design parameter. In this work, we combine DFT calculations (with necessary configurational averaging), machine-learning (ML) and physics-based models to predict the SFE in the fcc CoCrFeMnNiV-Al high-entropy alloy space. The best-performing ML model is capable of accurately predicting the SFE of arbitrary compositions within this 7-element system. Finally, this efficient model along with a recently developed model to estimate intrinsic strength of fcc HEAs is used to explore the strength–SFE Pareto front, predicting new-candidate alloys with particularly interesting mechanical behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding and design of interstitial oxygen conductors

Highly efficient oxygen-active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy-mediated oxygen-ion conductors have long been the focus of research, they are limited by high migration barriers at intermediate temperatures (400–600 °C), which hinder their practical applications. In contrast, interstitial oxygen conductors exhibit significantly lower migration barriers enabling higher ionic conductivity at lower temperatures. This review systematically examines both well-established and recently identified families of interstitial oxygen-ion conductors, focusing on how their unique structural motifs such as corner-sharing polyhedral frameworks, isolated polyhedral, and cage-like architectures, facilitate low migration barriers through interstitial and/or interstitialcy diffusion mechanisms. A central discussion of this review focuses on the evolution of design strategies, from targeted donor doping, element screening, to physical-intuition descriptor material screening and machine learning approach, which leverage computational tools to explore vast chemical spaces in search for new interstitial conductors. The success of these strategies demonstrates that a significant, largely unexplored space remains for discovering high-performing interstitial oxygen conductors. Crucial features enabling high-performance interstitial oxygen diffusion include the availability of electrons for oxygen reduction and sufficient structural flexibility with accessible volume for interstitial accommodation and migration. This review concludes with a forward-looking perspective, proposing a knowledge-driven methodology that integrates current understanding with data-centric approaches to identify promising interstitial oxygen conductors outside traditional search paradigms. These approaches are expected to significantly accelerate the development of high-performance interstitial oxygen conductors for a variety of oxygen-active applications, ultimately paving the way for more efficient and sustainable energy technologies.

Interstitial oxygen conductors↗
DOE OSTI2025

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗
DOE OSTI2025

Joint explanation of the B → π K puzzle and the B → K ν ν ¯ excess

In light of the recent branching fraction measurement of the B + → K + ν ν ¯ decay by Belle II and its poor agreement with the Standard Model expectation, we analyze the effects of an axionlike particle (ALP) in B meson decays. We assume a long-lived ALP with a mass of the order of the pion mass that decays to two photons. We focus on a scenario where the ALP decay length is of the order of meters such that the ALP has a non-negligible probability to decay outside the detector volume of Belle II, mimicking the B + → K + ν ν ¯ signal. Remarkably, such an arrangement is also relevant for the long-standing B → π K puzzle by noting that the measured B 0 → π 0 K 0 and B + → π 0 K + decays could have a B 0 → a K 0 and B + → a K + component, respectively. We also argue based on our results that the required ALP-photon effective coupling belongs to a region of parameter space that can be extensively probed in future beam dump experiments like SHiP. Published by the American Physical Society 2025

Altmannshofer, W. (ORCID:0000000316212561)↗
DOE OSTI2021

Fundamental 235 Uranium Nuclear Resonance Spectroscopy (End of Year Report)

Uranium-235 is ubiquitous in the nuclear industry however, detailed characterization by magnetic resonance spectroscopy has remained largely elusive to-date. Conventional nuclear magnetic resonance techniques are ill-suited for characterizing 235 U due to the small gyromagnetic ratio and extremely large quadrupole moment of this spin$^{7}$ /2 isotope. Thus, we have designed and built a high-frequency nuclear quadrupole resonance spectrometer for measuring the quadrupole resonance of this important isotope. A successful nuclear quadrupole resonance measurement of 235 U would be a significant accomplishment and could yield valuable physical parameters such as chemical shifts, local electric field gradients, and through-bond and through-space internuclear couplings, all of which are directly related to local structure. These terms can be used to understand structural details of poorly characterized uranium materials and can improve computational models of uranium for which accurate reference data is lacking

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Light Water Reactor LEU+ Lattice Optimization

Commercial light water reactor (LWR) operators and fuel vendors in the United States are exploring potential changes to nuclear fuel that include low-enriched uranium plus (LEU+) designs to further improve operational economics (e.g., extend cycle length). LEU+ fuel is fuel with a maximum enrichment between 5 wt% and 10 wt% 235 U; it allows for higher assembly burnup but likely requires additional reactivity control, e.g., increased burnable absorbers. This report examines possible LEU+ fuel lattice design changes using the lattice physics code, SCALE/Polaris. An optimization driver called the Metaheuristic Optimization Tool (MOT) is used to automate domain space exploration and optimization of LEU+ lattice designs. Heuristics from previous LWR lattice optimization studies were used to construct the objective function and define the domain space for optimization. This work successfully demonstrated that the optimization algorithms of MOT can generate feasible, nonproprietary LEU+ lattice designs (GE14 10 × 10 and Westinghouse 17 × 17) that meet the constraints of traditional LWR lattices while extending cycle length.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

DCMIP2016: the tropical cyclone test case

This paper describes and analyzes the Reed–Jablonowski (RJ) tropical cyclone (TC) test case used in the 2016 Dynamical Core Model Intercomparison Project (DCMIP2016). This intermediate-complexity test case analyzes the evolution of a weak vortex into a TC in an idealized tropical environment. Reference solutions from nine general circulation models (GCMs) with identical simplified physics parameterization packages that participated in DCMIP2016 are analyzed in this study at 50 km horizontal grid spacing, with five of these models also providing solutions at 25 km grid spacing. Evolution of minimum surface pressure (MSP) and maximum 1 km azimuthally averaged wind speed (MWS), the wind–pressure relationship, radial profiles of wind speed and surface pressure, and wind composites are presented for all participating GCMs at both horizontal grid spacings. While all TCs undergo a similar evolution process, some reach significantly higher intensities than others, ultimately impacting their horizontal and vertical structures. TCs simulated at 25 km grid spacings retain these differences but reach higher intensities and are more compact than their 50 km counterparts. These results indicate that dynamical core choice is an essential factor in GCM development, and future work should be conducted to explore how specific differences within the dynamical core affect TC behavior in GCMs.

Willson, Justin L.↗
DOE OSTI2023

Using Co-Optimized Machine Learned Manifolds for Modeling Chemically Reacting Flows

Chemically reacting flows play a key role in a wide range of engineered systems, from chemical and polymer processing to combustion-based energy conversion technologies. Simulations of these flows involve solving a coupled set of partial differential equations for mass, momentum, energy, and all relevant chemical species in the system. Chemical reaction pathways may be extremely complex and involve hundreds or more intermediate species, with reactions that occur over timescales varying by several orders of magnitude - presenting a significant numerical stiffness challenge. The combination of these factors makes simulation of chemically reacting flows vastly more expensive than nonreactive simulations, and often makes direct solution of the governing equations intractable. It is necessary to apply lower-fidelity models in place of the detailed governing equations in order to reduce computational cost to enable reacting flow simulation tools to be used in the engineering design process. Many of the models employed for this purpose are based on reducing the dimension of the thermochemical state, motivated by the observation that the observed thermochemical states in a system lie on a low-dimensional manifold in thermochemical state space. This behavior occurs due to the fast equilibration of certain reactive and transport processes, and physics-based manifold models rely on idealized assumptions about the balance of timescales and the way in which chemistry and transport are coupled. In this work, we apply a novel method for data-driven manifold-based modeling that can leverage data from high-fidelity reacting flow simulations to improve model accuracy in cases where the physics-based modeling assumptions break down. The approach is designed to be broadly applicable across chemically reacting flow systems but is applied here to turbulent combustion modeling.

machine learning↗
DOE OSTI2020

Quantum simulation of hyperbolic space with circuit quantum electrodynamics: From graphs to geometry

We show how quantum many-body systems on hyperbolic lattices with nearest-neighbor hopping and local interactions can be mapped onto quantum field theories in continuous negatively curved space. Here, the underlying lattices have recently been realized experimentally with superconducting resonators and therefore allow for a table-top quantum simulation of quantum physics in curved background. Our mapping provides a computational tool to determine observables of the discrete system even for large lattices, where exact diagonalization fails. As an application and proof of principle we quantitatively reproduce the ground state energy, spectral gap, and correlation functions of the noninteracting lattice system by means of analytic formulas on the Poincaré disk, and show how conformal symmetry emerges for large lattices. This sets the stage for studying interactions and disorder on hyperbolic graphs in the future. Importantly, our analysis reveals that even relatively small discrete hyperbolic lattices emulate the continuous geometry of negatively curved space, and thus can be used to experimentally resolve fundamental open problems at the interface of interacting many-body systems, quantum field theory in curved space, and quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The Swan: Data-driven Inference of Stellar Surface Gravities for Cool Stars from Photometric Light Curves

Stellar light curves are well known to encode physical stellar properties. Precise, automated, and computationally inexpensive methods to derive physical parameters from light curves are needed to cope with the large influx of these data from space-based missions such as Kepler and TESS. Here we present a new methodology that we call “The Swan,” a fast, generalizable, and effective approach for deriving stellar surface gravity (logg) for main-sequence, subgiant, and red giant stars from Kepler light curves using local linear regression on the full frequency content of Kepler long-cadence power spectra. With this inexpensive data-driven approach, we recover logg to a precision of ~0.02 dex for 13,822 stars with seismic logg values between 0.2 and 4.4 dex and ~0.11 dex for 4646 stars with Gaia-derived logg values between 2.3 and 4.6 dex. We further develop a signal-to-noise metric and find that granulation is difficult to detect in many cool main-sequence stars (T {sub eff} ≲ 5500 K), in particular K dwarfs. By combining our logg measurements with Gaia radii, we derive empirical masses for 4646 subgiant and main-sequence stars with a median precision of ~7%. Finally, we demonstrate that our method can be used to recover logg to a similar mean absolute deviation precision for a TESS baseline of 27 days. Our methodology can be readily applied to photometric time series observations to infer stellar surface gravities to high precision across evolutionary states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The radioactive nuclei 26 Al and 60 Fe in the Cosmos and in the solar system

The cosmic evolution of the chemical elements from the Big Bang to the present time is driven by nuclear fusion reactions inside stars and stellar explosions. A cycle of matter recurrently re-processes metal-enriched stellar ejecta into the next generation of stars. The study of cosmic nucleosynthesis and this matter cycle requires the understanding of the physics of nuclear reactions, of the conditions at which the nuclear reactions are activated inside the stars and stellar explosions, of the stellar ejection mechanisms through winds and explosions, and of the transport of the ejecta towards the next cycle, from hot plasma to cold, star-forming gas. Due to the long timescales of stellar evolution, and because of the infrequent occurrence of stellar explosions, observational studies are challenging, as they have biases in time and space as well as different sensitivities related to the various astronomical methods. Here, we describe in detail the astrophysical and nuclear-physical processes involved in creating two radioactive isotopes useful in such studies, 26 Al and 60 Fe. Due to their radioactive lifetime of the order of a million years, these isotopes are suitable to characterise simultaneously the processes of nuclear fusion reactions and of interstellar transport. We describe and discuss the nuclear reactions involved in the production and destruction of 26 Al and 60 Fe, the key characteristics of the stellar sites of their nucleosynthesis and their interstellar journey after ejection from the nucleosynthesis sites. This allows us to connect the theoretical astrophysical aspects to the variety of astronomical messengers presented here, from stardust and cosmic-ray composition measurements, through observation of γ rays produced by radioactivity, to material deposited in deep-sea ocean crusts and to the inferred composition of the first solids that have formed in the Solar System. We show that considering measurements of the isotopic ratio of 26 Al to 60 Fe eliminate some of the unknowns when interpreting astronomical results, and discuss the lessons learned from these two isotopes on cosmic chemical evolution. This review paper has emerged from an ISSI-BJ Team project in 2017–2019, bringing together nuclear physicists, astronomers, and astrophysicists in this inter-disciplinary discussion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The LISE package: solvers for static and time-dependent superfluid local density approximation equations in three dimensions

Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the superfluid local density approximation (SLDA) and its extension to time-dependent situations, time-dependent superfluid local density ap- proximation (TDSLDA), have been extensively used to describe various static and dynamical problems in nuclear physics, neutron star crust, and cold atom systems. In this paper, we present the codes that solve the static and time-dependent SLDA equations in three-dimensional coordinate space without any symmetry restriction. These codes are fully parallelized with the message passing interface (MPI) library and take advantage of graphic processing units (GPU) for accelerating execution. The dynamic codes have checkpoint/restart capabilities and for initial conditions one can use any generalized Slater determinant type of wave function. The code can describe a large number of physical problems: nuclear fission, collisions of heavy ions, the interaction of quantized vor- tices with nuclei in the nuclear star crust, excitation of superfluid fermion systems by time dependent external fields, quantum shock waves, domain wall generation and propagation, the dynamics of the Anderson-Bogoliubov-Higgs mode, dynamics of fragmented condensates, vortex rings dynamics, generation and dynamics of quantized vortices, their crossing and recombinations and the incipient phases of quantum turbulence.

Jin, Shi↗
DOE OSTI2021

Contribution of Electron Pressure to Ring Current and Ground Magnetic Depression Using RAM-SCB Simulations and Arase Observations During 7–8 November 2017 Magnetic Storm

Understanding the physical processes that control the dynamics of energetic particles in the inner magnetosphere is important for both space-borne and ground-based assets essential to the modern society. The storm time distribution of ring current particles in the inner magnetosphere depends strongly on their transport in the evolving electric and magnetic fields along with particle acceleration and loss. Here, we investigated the ring current particle variations using observations and simulations. We compared the ion (H + , He + , and O + ) and electron flux and plasma pressure variations from Arase observations with the self-consistent inner magnetosphere model: Ring current Atmosphere interactions Model with Self Consistent magnetic field (RAM-SCB) during the 7–8 November 2017 geomagnetic storm. We investigated the contribution of the different species (ions and electrons) to the magnetic field deformation observed at ground magnetic stations (09°–45° MLat) using RAM-SCB simulations. The results show that the ions are the major contributor with ~88% and electrons contribute ~12% to the total ring current pressure. It is also found that the electron contribution is non-negligible (~18%) to the ring current in dawn-side during the main phase of the storm. Thus, the electron contribution to the storm time ring current is important and should not be neglected.

79 ASTRONOMY AND ASTROPHYSICS↗