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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Charging Reactions Promoted by Geometrically Necessary Dislocations in Battery Materials Revealed by In Situ Single-Particle Synchrotron Measurements

Crystallographic defects exist in many redox active energy materials, e.g., battery and catalyst materials, which significantly alter their chemical properties for energy storage and conversion. However, there is lack of quantitative understanding of the interrelationship between crystallographic defects and redox reactions. Herein, crystallographic defects, such as geometrically necessary dislocations, are reported to influence the redox reactions in battery particles through single-particle, multimodal, and in situ synchrotron measurements. Through Laue X-ray microdiffraction, many crystallographic defects are spatially identified and statistically quantified from a large quantity of diffraction patterns in many layered oxide particles, including geometrically necessary dislocations, tilt boundaries, and mixed defects. The in situ and ex situ measurements, combining microdiffraction and X-ray spectroscopy imaging, reveal that LiCoO 2 particles with a higher concentration of geometrically necessary dislocations provide deeper charging reactions, indicating that dislocations may facilitate redox reactions in layered oxides during initial charging. The present study illustrates that a precise control of crystallographic defects and their distribution can potentially promote and homogenize redox reactions in battery materials.

25 ENERGY STORAGE↗
DOE OSTI2026

The 2025 Evaluation of Experimental Thermonuclear Reaction Rates (ETR25)

This work describes the formalism for estimating thermonuclear reaction rates for astrophysical applications, emphasizing modern statistical approaches such as Monte Carlo sampling and Bayesian models. We discuss related topics including the calculation of resonance energies from nuclear Q values, indirect estimates of particle partial widths, and matching of reaction rates at elevated temperatures to statistical model results. We have evaluated available experimental data on cross sections, resonance energies and strengths, partial widths, lifetimes, spin-parities, and spectroscopic factors. Based on these results, we have estimated numerical values of 78 experimental charged-particle thermonuclear reaction rates for target nuclei in the A = 2–40 mass region, for temperatures ranging from 1 MK to 10 GK. For each reaction, three rate values are provided: low, median, and high, corresponding to the 16th, 50th, and 84th percentiles, respectively, of the cumulative reaction rate probability density distribution. Additionally, we present the factor uncertainty of each rate at each temperature grid point. These results enable users to sample the reaction rate probability density in nucleosynthesis calculations, facilitating uncertainty estimates of nuclidic abundances. The rates presented here refer to their laboratory values. For use in stellar model simulations, these values need to be corrected for the effects of thermal excitations of the interacting nuclei. For each reaction, we include graphs that illustrate the fractional contributions to the overall reaction rate along with the associated uncertainty. These visuals are designed to assist both stellar modelers and nuclear experimentalists by identifying the primary sources of rate uncertain=^texttx);ty at specific stellar temperatures. A graphical comparison with earlier Monte Carlo rates is also provided.

Nuclear astrophysics↗
DOE OSTI2021

Overview of Algorithms for Using Particle Morphology in Pre-Detonation Nuclear Forensics

A major goal in pre-detonation nuclear forensics is to infer the processing conditions and/or facility type that produced radiological material. This review paper focuses on analyses of particle size, shape, texture (“morphology”) signatures that could provide information on the provenance of interdicted materials. For example, uranium ore concentrates (UOC or yellowcake) include ammonium diuranate (ADU), ammonium uranyl carbonate (AUC), sodium diuranate (SDU), magnesium diuranate (MDU), and others, each prepared using different salts to precipitate U from solution. Once precipitated, UOCs are often dried and calcined to remove adsorbed water. The products can be allowed to react further, forming uranium oxides UO3, U3O8, or UO2 powders, whose surface morphology can be indicative of precipitation and/or calcination conditions used in their production. This review paper describes statistical issues and approaches in using quantitative analyses of measurements such as particle size and shape to infer production conditions. Statistical topics include multivariate t tests (Hotelling’s T 2 ), design of experiments, and several machine learning (ML) options including decision trees, learning vector quantization neural networks, mixture discriminant analysis, and approximate Bayesian computation (ABC). ABC is emphasized as an attractive option to include the effects of model uncertainty in the selected and fitted forward model used for inferring processing conditions.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Searching for TeV Dark Matter in Irregular Dwarf Galaxies with HAWC Observatory

We present the results of dark matter (DM) searches in a sample of 31 dwarf irregular (dIrr) galaxies within the field of view of the HAWC Observatory. dIrr galaxies are DM-dominated objects in which astrophysical gamma-ray emission is estimated to be negligible with respect to the secondary gamma-ray flux expected by annihilation or decay of weakly interacting massive particles (WIMPs). While we do not see any statistically significant DM signal in dIrr galaxies, we present the exclusion limits (95% C.L.) for annihilation cross section and decay lifetime for WIMP candidates with masses between 1 and 100 TeV. Exclusion limits from dIrr galaxies are relevant and complementary to benchmark dwarf Spheroidal (dSph) galaxies. In fact, dIrr galaxies are targets kinematically different from benchmark dSph, preserving the footprints of different evolution histories. We compare the limits from dIrr galaxies to those from ultrafaint and classical dSph galaxies previously observed with HAWC. We find that the constraints are comparable to the limits from classical dSph galaxies and ~2 orders of magnitude weaker than the ultrafaint dSph limits.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

$K^0_S$ and $Λ(\overline{Λ})$ two-particle femtoscopic correlations in PbPb collisions at $\sqrt{s_{NN}}$ = 5.02TeV

Two-particle correlations are presented for $K^0_S$, $Λ$, and $\overline{Λ}$ strange hadrons as a function of relative momentum in lead-lead collisions at a nucleon-nucleon center-of-mass energy of 5.02 TeV. The dataset corresponds to an integrated luminosity of 0.607 nb -1 and was collected using the CMS detector at the CERN LHC. These correlations are sensitive to quantum statistics and to final-state interactions between the particles. The source size extracted from the $K^0_S$$K^0_S$ correlations is found to decrease from 4.6 to 1.6 fm in going from central to peripheral collisions. Strong interaction scattering parameters (i.e., scattering length and effective range) are determined from the $ΛK^0_S$ and $ΛΛ$ (including their charge conjugates) correlations using the Lednický–Lyuboshitz model and are compared to theoretical and other experimental results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Learning to simulate high energy particle collisions from unlabeled data

In many scientific fields which rely on statistical inference, simulations are often used to map from theoretical models to experimental data, allowing scientists to test model predictions against experimental results. Experimental data is often reconstructed from indirect measurements causing the aggregate transformation from theoretical models to experimental data to be poorly-described analytically. Instead, numerical simulations are used at great computational cost. We introduce Optimal-Transport-based Unfolding and Simulation (OTUS), a fast simulator based on unsupervised machine-learning that is capable of predicting experimental data from theoretical models. Without the aid of current simulation information, OTUS trains a probabilistic autoencoder to transform directly between theoretical models and experimental data. Identifying the probabilistic autoencoder’s latent space with the space of theoretical models causes the decoder network to become a fast, predictive simulator with the potential to replace current, computationally-costly simulators. Here, we provide proof-of-principle results on two particle physics examples, Z-boson and top-quark decays, but stress that OTUS can be widely applied to other fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1975

Simulation of the velocity diffusion of charged particles in turbulent magnetic fields

Numerical simulation experiments have been performed in order to study the velocity diffusion of charged particles in a static turbulent magnetic field. By following orbits of particles moving in a large ensemble of random magnetic field realizations with suitably-chosen statistical properties, a pitch-angle diffusion coefficient is derived. Results are presented for a variety of particle rigidities and r.m.s. random field strengths and a power spectrum typical of conditions found in interplanetary space.

Kaiser, T. B.↗
DOE OSTI2021

A modified Villain formulation of fractons and other exotic theories

We reformulate known exotic theories (including theories of fractons) on a Euclidean spacetime lattice. We write them using the Villain approach and then we modify them to a convenient range of parameters. The new lattice models are closer to the continuum limit than the original lattice versions. In particular, they exhibit many of the recently found properties of the continuum theories including emergent global symmetries and surprising dualities. Also, these new models provide a clear and rigorous formulation to the continuum models and their singularities. In appendices, we use this approach to review well-studied lattice models and their continuum limits. These include the XY-model, the $\mathbb{Z}_N$ clock-model, and various gauge theories in diverse dimensions. Here, this presentation clarifies the relation between the condensed-matter and the high-energy views of these systems. It emphasizes the role of symmetries associated with the topology of field space, duality, and various anomalies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Discovering invariant spatial features in electron energy loss spectroscopy images on the mesoscopic and atomic levels

Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic phenomena in complex materials and structures. The availability of the EELS data necessitates the development of methods to analyze multidimensional data sets with complex spatial and energy structures. Traditionally, the analysis of these data sets has been based on analysis of individual spectra, one at a time, whereas the spatial structure and correlations between individual spatial pixels containing the relevant information of the physics of underpinning processes have generally been ignored and analyzed only via the visualization as 2D maps. Here, we develop a machine learning-based approach and workflows for the analysis of spatial structures in 3D EELS data sets using a combination of dimensionality reduction and multichannel rotationally invariant variational autoencoders. This approach is illustrated for the analysis of both the plasmonic phenomena in a system of nanowires and in the core excitations in functional oxides using low loss and core-loss EELS, respectively. The code developed in this manuscript is open sourced and freely available and provided as a Jupyter notebook for the interested reader.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Shock generated vorticity in spark discharges

Spark discharges induce a complex flow field consisting of a shock wave at early times (~ 1 μs), a pair of vortex rings, and a hot gas kernel. The vortex rings entrain ambient gas into the hot gas kernel and control its cooling and expansion. In this work, we investigate the shock wave's contribution in producing the vortex ring vorticity. We analyze high-speed (700 kHz) schlieren images of the shock wave for a range of electrical energies to measure the shock properties and estimate shock velocity and curvature. These measurements are combined with a model to calculate the vorticity generated. The measurements show that the highest vorticity is generated near the peak shock curvature location, and the shock curvature and strength increase with electrical energy deposited. A comparison of the vorticity estimated from the model to vorticity measurements from stereoscopic particle image velocimetry shows the results to be statistically equivalent. Furthermore, this suggests that the shock curvature and velocity contribute to the vortex rings induced by spark discharges.

42 ENGINEERING↗
DOE OSTI2025

Measurement of off-shell Higgs boson production in the $H^*\rightarrow ZZ\rightarrow 4\ell$ decay channel using a neural simulation-based inference technique in 13 TeV pp collisions with the ATLAS detector

A measurement of off-shell Higgs boson production in the $H^*\to ZZ\to 4\ell$ decay channel is presented. The measurement uses 140 fb −1 of proton–proton collisions at $\sqrt{s} = 13$ TeV collected by the ATLAS detector at the Large Hadron Collider and supersedes the previous result in this decay channel using the same dataset. The data analysis is performed using a neural simulation-based inference method, which builds per-event likelihood ratios using neural networks. The observed (expected) off-shell Higgs boson production signal strength in the $ZZ\to 4\ell$ decay channel at 68% CL is $0.87^{+0.75}_{-0.54}$ ($1.00^{+1.04}_{-0.95}$ ). The evidence for off-shell Higgs boson production using the $ZZ\to 4\ell$ decay channel has an observed (expected) significance of 2.5σ (1.3σ). The expected result represents a significant improvement relative to that of the previous analysis of the same dataset, which obtained an expected significance of 0.5σ. When combined with the most recent ATLAS measurement in the $ZZ\to 2\ell 2\nu$ decay channel, the evidence for off-shell Higgs boson production has an observed (expected) significance of 3.7σ (2.4σ). The off-shell measurements are combined with the measurement of on-shell Higgs boson production to obtain constraints on the Higgs boson total width. The observed (expected) value of the Higgs boson width at 68% CL is $4.3^{+2.7}_{-1.9}$ ($4.1^{+3.5}_{-3.4}$ ) MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Characterisation of ion temperature and toroidal rotation on the ST40 tokamak

ST40 is a high field low-aspect ratio spherical tokamak built and operated by Tokamak Energy Ltd. Recent plasma operations were aimed at exploring operational scenarios to maximise the central plasma temperature and have culminated in the achievement of thermal ion temperatures of over 9 keV. Here this paper presents ion temperature and toroidal rotation measurements performed on ST40 during the 2021–22 campaign for a range of different scenarios. Several independent diagnostic systems are used, analysing their correlation and interpreting their differences using new diagnostic forward models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Quantal diffusion approach for multinucleon transfer processes in the 58,64 Ni + 208 Pb reactions: Toward the production of unknown neutron-rich nuclei

In recent years, substantial efforts have been made for the study of multinucleon transfer reactions at energies around the Coulomb barrier both experimentally and theoretically, aiming at the production of unknown neutron-rich heavy nuclei. It is crucial to provide reliable theoretical predictions based on microscopic theories with sufficient predictive power. Purpose: This article aims to clarify the applicability of the quantal diffusion approach based on the stochastic mean-field (SMF) theory for multinucleon transfer processes. Isotope production cross sections are evaluated for the reactions of 64 Ni + 208 Pb at E c.m. = 268 MeV and 58 Ni + 208 Pb at E c.m. = 270 MeV and are compared with available experimental data. Methods: Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are carried out for a range of initial orbital angular momenta with Skyrme SLy4d functional. Quantal diffusion equations, derived based on the SMF theory, for variances and covariance of neutron and proton numbers of reaction products are solved, with microscopic drift and diffusion coefficients obtained from time evolution of occupied single-particle orbitals in TDHF. Secondary de-excitation processes, both particle evaporation and fission, are simulated by a statistical compound-nucleus de-excitation model, gemini++. Dynamics of a fast isospin equilibration process followed by a slow drift toward the mass symmetry are commonly observed, as expected. Various reaction outcomes are evaluated, including average mass and charge numbers of reaction products, total kinetic energy loss (TKEL), scattering angle, contact time, and production cross sections for primary and secondary products. By comparing with the experimental data, we find that SMF and TDHF quantitatively reproduce experimental data for few-nucleon-transfer channels around the average values. In contrast, for many-nucleon-transfer channels, we find that the SMF approach provides much better description of the experimentally measured isotopic distributions. The results underline the importance of beyond-mean-field effects, especially one-body (mean-field) fluctuations and correlations, in describing multinucleon transfer processes. Moreover, through a combined analysis of SMF with a statistical model, gemini++, we find a significant contribution of transfer-induced fission, which is consistent with the experimental observation. In some cases, the SMF approach overestimates the isotopic width, requiring further improvements of the theoretical description. Possible ways to improve the description are discussed. The SMF approach is designed to describe the quantum many-body problem according to an ensemble of mean-field trajectories, taking into account part of many-body correlations in the description. As it requires feasible computational costs comparable to the ordinary TDHF approach, together with further model improvements, it will be a promising tool in the search for optimal reaction conditions to produce yet-unknown neutron-rich heavy nuclei through the multinucleon transfer reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Modeling fission dynamics at the barrier in a discrete-basis formalism

A configuration-interaction model is presented for the barrier region of induced fission. The configuration space is composed of seniority-zero configurations constructed from self-consistent mean-field wave functions. The Hamiltonian matrix elements between configurations include diabatic and pairing interactions between particles. Other aspects of the Hamiltonian are treated statistically, guided by phenomenological input of compound-nucleus transmission coefficients. In this exploratory study the configuration space is restricted to neutron excitations only. A key observable calculated in the model is the fission-to-capture branching ratio. We find that both pairing and diabatic interactions are important for achieving large branching to the fission channels. In accordance with the transition-state theory of fission, the calculated branching ratio is found to be quite insensitive to the fission decay widths of the pre-scission configurations. Furthermore, the barrier-top dynamics appear to be quite different from transition-state theory in that the transport is distributed over many excited configurations at the barrier top.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Protein drift-diffusion dynamics and phase separation in curved cell membranes and dendritic spines: Hybrid discrete-continuum methods

We develop methods for investigating protein drift-diffusion dynamics in heterogeneous cell membranes and the roles played by geometry, diffusion, chemical kinetics, and phase separation. Our hybrid stochastic numerical methods combine discrete particle descriptions with continuum-level models for tracking the individual protein drift-diffusion dynamics when coupled to continuum fields. We show how our approaches can be used to investigate phenomena motivated by protein kinetics within dendritic spines. The spine geometry is hypothesized to play an important biological role regulating synaptic strength, protein kinetics, and self-assembly of clusters. We perform simulation studies for model spine geometries varying the neck size to investigate how phase-separation and protein organization is influenced by different shapes. We also show how our methods can be used to study the roles of geometry in reaction-diffusion systems including Turing instabilities. Furthermore, our methods provide general approaches for investigating protein kinetics and drift-diffusion dynamics within curved membrane structures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

First Measurement of 𝐴 = 4 Hypernuclei and Antihypernuclei at the LHC

In this Letter, the first evidence of the $^4_{\bar{Λ}}$$\overline{He}$ antihypernucleus is presented, along with the first measurement at the LHC of the production of (anti)hypernuclei with mass number 𝐴 = 4, specifically (anti)⁢$^4_Λ$H and (anti)⁢$^4_Λ$He. In addition, the antiparticle-to-particle ratios for both hypernuclei ($^4_{\bar{Λ}}$$\bar{H}$⁡/$^4_Λ$H and $^4_{\bar{Λ}}$$\overline{He}$/$^4_Λ$He) are shown, which are sensitive to the baryochemical potential of the strongly interacting matter created in heavy-ion collisions. The results are obtained from a data sample of central Pb-Pb collisions, collected during the 2018 LHC data taking at a center-of-mass energy per nucleon pair of $\sqrt{𝑠_{NN}}$ = 5.02 TeV. The yields measured for the average of the charge-conjugated states are found to be [0.78 ± 0.19⁢(stat) ± 0.17⁢(syst)] × 10 −6 for the (anti)⁢$^4_Λ$H and [1.08 ± 0.34⁢(stat)± 0.20⁢(syst)] × 10 −6 for the (anti)⁢$^4_Λ$He, and the measured antiparticle-to-particle ratios are in agreement with unity. The presence of (anti)⁢$^4_Λ$H and (anti)⁢$^4_Λ$He excited states is expected to strongly enhance the production yield of these hypernuclei. The yield values exhibit a combined deviation of 3.3⁢𝜎 from the theoretical ground-state-only expectation, while the inclusion of the excited states in the calculations leads to an agreement within 0.6⁢𝜎 with the present measurements. Additionally, the measured (anti)$^4_Λ$H and (anti)⁢$^4_Λ$He masses are compatible with the world-average values within the uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Effects of Riser Diameter on Solids Holdup and Particle Velocity Profiles in Circulating Fluidized Bed Riser Systems

Tests were performed in a 0.1-m diameter small circulating fluidized bed (SCFB) and 0.3 m diameter cold flow circulating fluidized bed (CFCFB) riser systems located at the National Energy Technology Laboratory (NETL) to study the effects of riser diameter on the riser hydrodynamics. These tests were performed at solids circulation rates of G s = 20 and 75 kg/m 2 s and superficial gas velocities of U g = 5.8 and 6.5 m/s using high-density polyethylene (HDPE) pellets with a density of 0.863 g/cm 3 , particle size range of 600–1400 µm (with a Sauter mean diameter of 871 µm, placing them in the Geldart B classification). Comparisons of riser axial pressure and solids fraction profiles, radial particle velocity profiles, and radial profiles of higher statistical moments and select chaos analysis parameters were considered. The results showed that for a given U g and G s , the smaller diameter riser exhibited characteristics associated with more dilute solids flow than that observed in the larger diameter riser. Additionally, the larger diameter riser exhibited a downward flow of solids near the wall under all test conditions, whereas the smaller diameter riser data exhibited little or no indications of solids downflow near the wall. Overall, these findings suggest that, from an industrial standpoint, a direct scaleup of small-scale tests cannot readily be accomplished as the solids holdup and the solids velocity profiles in small units (those normally tested in the laboratory) are not similar to those of large units and the performance of large units can therefore not be predicted from small-scale tests.

42 ENGINEERING↗
DOE OSTI2023

Microscopic activated dynamics theory of the shear rheology and stress overshoot in ultradense glass-forming fluids and colloidal suspensions

We formulate a particle and force level, activated dynamics-based statistical mechanical theory for the continuous startup nonlinear shear rheology of ultradense glass-forming hard sphere fluids and colloidal suspensions in the context of the elastically collective nonlinear Langevin equation approach and a generalized Maxwell model constitutive equation. Activated structural relaxation is described as a coupled local-nonlocal event involving caging and longer range collective elasticity which controls the characteristic stress relaxation time. Theoretical predictions for the deformation-induced enhancement of mobility, the onset of relaxation acceleration at remarkably low values of stress, strain, or shear rate, apparent power law thinning of the steady-state structural relaxation time and viscosity, a nonvanishing activation barrier in the shear thinning regime, an apparent Herschel–Buckley form of the shear rate dependence of the steady-state shear stress, exponential growth of different measures of a yield or flow stress with packing fraction, and reduced fragility and dynamic heterogeneity under deformation were previously shown to be in good agreement with experiments. The central new question we address here is the defining feature of the transient response—the stress overshoot. In contrast to the steady-state flow regime, understanding the transient response requires an explicit treatment of the coupled nonequilibrium evolution of structure, elastic modulus, and stress relaxation time. We formulate a new quantitative model for this aspect in a physically motivated and computationally tractable manner. Theoretical predictions for the stress overshoot are shown to be in good agreement with experimental observations in the metastable ultradense regime of hard sphere colloidal suspensions as a function of shear rate and packing fraction, and accounting for deformation-assisted activated motion appears to be crucial for both the transient and steady-state responses.

Mechanics↗