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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Modeling Stochastic Variability in Multiband Time-series Data

In preparation for the era of time-domain astronomy with upcoming large-scale surveys, we propose a state-space representation of a multivariate damped random walk process as a tool to analyze irregularly-spaced multifilter light curves with heteroscedastic measurement errors. We adopt a computationally efficient and scalable Kalman filtering approach to evaluate the likelihood function, leading to maximum O(k 3 n) complexity, where k is the number of available bands and n is the number of unique observation times across the k bands. This is a significant computational advantage over a commonly used univariate Gaussian process that can stack up all multiband light curves in one vector with maximum O(k 3 n 3 ) complexity. Using such efficient likelihood computation, we provide both maximum likelihood estimates and Bayesian posterior samples of the model parameters. Three numerical illustrations are presented: (i) analyzing simulated five-band light curves for a comparison with independent single-band fits; (ii) analyzing five-band light curves of a quasar obtained from the Sloan Digital Sky Survey Stripe 82 to estimate short-term variability and timescale; (iii) analyzing gravitationally lensed g- and r-band light curves of Q0957+561 to infer the time delay. Two R packages, Rdrw and timedelay, are publicly available to fit the proposed models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Two-pion contribution to the hadronic vacuum polarization with staggered quarks

We present results from the first lattice QCD calculation of the two-pion contributions to the light-quark connected vector-current correlation function obtained from staggered-quark operators. We employ the MILC Collaboration’s gauge-field ensemble with 2 + 1 + 1 flavors of highly improved staggered sea quarks at a lattice spacing of a ≈ 0.15 fm with a light sea-quark mass at its physical value. The two-pion contributions allow for a refined determination of the noisy long-distance tail of the vector-current correlation function, which we use to compute the light-quark connected contribution to hadronic vacuum polarization (HVP) with improved statistical precision. We compare our results with traditional noise-reduction techniques used in lattice QCD calculations of the light-quark connected HVP, namely, the so-called fit and bounding methods. We observe a factor of roughly 3 improvement in the statistical precision in the determination of the HVP contribution to the muon’s anomalous magnetic moment over these approaches. We also lay the group theoretical groundwork for extending this calculation to finer lattice spacings with increased numbers of staggered two-pion taste states.

Lahert, Shaun [Utah U.; Illinois U., Urbana] (ORCI↗
DOE OSTI2021

Band mixing in 96,98 Mo isotopes *

Abstract We use the two lowest weight states to fit E 2 strengths connecting the and transitions in Mo. Our results confirm that the and states are maximally mixed, and that the states are weakly mixed in both nuclei. An appropriate Hamiltonian to represent the band mixing is found to be exactly solvable, and its eigenstates can be expressed as the basis vectors in the configuration mixing scheme and interacting boson model. The interacting boson model and coexistence mixing configuration under the solvable methods are suitable models for analyzing the band mixing with high accuracy.

Physics↗
DOE OSTI2022

In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach

In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo toxicity based on 50% lethal dose to rats (LD 50 ). An initial set of 4885 molecular descriptors was generated and applied to build Support Vector Regression (SVR) models. The best two SVR models, SVR_A and SVR_B, were selected to build an Ensemble Model by means of Multiple Linear Regression (MLR). The obtained Ensemble Model showed improved performance over the base SVR models in the training set (R 2 = 0.88), validation set (R 2 = 0.95), and true external test set (R 2 = 0.92). The models were also internally validated by 5-fold cross-validation and Y-scrambling experiments, showing that the models have high levels of goodness-of-fit, robustness and predictivity. The contribution of descriptors to the toxicity in the models was assessed using the Accumulated Local Effect (ALE) technique. The proposed approach provides an important tool to assess toxicity of nitroaromatic compounds, based on the ensemble QSAR model and the structural relationship to toxicity by analyzed contribution of the involved descriptors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Impact of W and Z Production Data and Compatibility of Neutrino DIS Data in Nuclear Parton Distribution Functions

Vector boson production and neutrino deep-inelastic scattering (DIS) data are crucial for constraining the strange quark parton distribution function (PDF) and more generally for flavor decomposition in PDF extractions. We extend the nCTEQ15 nuclear PDFs (nPDFs) by adding the recent W and Z production data from the LHC in a global nPDF fit. The new nPDF set, referred to as nCTEQ15WZ, is used as a starting point for a follow-up study in which we assess the compatibility of neutrino DIS data with charged lepton DIS data. Specifically, we re-analyze neutrino DIS data from NuTeV, Chorus, and CDHSW, as well as dimuon data from CCFR and NuTeV. To scrutinize the level of compatibility, different kinematic regions of the neutrino data are investigated. Fits to the neutrino data alone and a preliminary global fit are performed and compared to nCTEQ15WZ.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Dynamic logistic regression and variable selection: Forecasting and contextualizing civil unrest

Civil unrest can range from peaceful protest to violent furor, and researchers are working to monitor, forecast, and assess such events to allocate resources better. Twitter has become a real-time data source for forecasting civil unrest because millions of people use the platform as a social outlet. Additionally, daily word counts are used as model features, and predictive terms contextualize the reasons for the protest. To forecast civil unrest and infer the reasons for the protest, we consider the problem of Bayesian variable selection for the dynamic logistic regression model and propose using penalized credible regions to select parameters of the updated state vector. This method avoids the need for shrinkage priors, is scalable to high-dimensional dynamic data, and allows the importance of variables to vary in time as new information becomes available. A substantial improvement in both precision and F1-score using this approach is demonstrated through simulation. Finally, we apply the proposed model fitting and variable selection methodology to the problem of forecasting civil unrest in Latin America. Our dynamic logistic regression approach shows improved accuracy compared to the static approach currently used in event prediction and feature selection.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral Surfaces

Enantiospecific heterogeneous catalysis utilizes chiral surfaces to resolve enantiomers via structure sensitive surface chemistry. The catalyst design challenge is the identification of chiral surface structures that maximize enantiospecificity. Herein, we develop data driven models for the enantiospecificity of tartaric acid reactions on chiral Cu(hkl) R&S surfaces. Measurements of enantiospecific rate constants were obtained by using curved Cu(hkl) R&S surfaces that enable kinetic measurements on hundreds of chiral surface orientations. One model uses feature vectors derived from generalized coordination numbers to capture the local structure around Cu atoms exposed by the Cu(hkl) R&S surfaces. The second model introduces the use of chiral cubic harmonic functions to capture the symmetry constraints of the face-centered cubic Cu structure. The model using 58 generalized coordination numbers has a fitting error similar to that of the model using only 5 cubic harmonic functions. The two models predict maxima in the enantiospecificity on surfaces with very similar surface orientations. The models developed in this work are applicable for any enantiospecific reaction happening on any chiral material with a cubic lattice structure, opening the way to understanding the surface structure sensitivity of the enantiospecific reaction kinetics.

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

Study of High-Transverse-Momentum Higgs Boson Production in Association with a Vector Boson in the qqbb Final State with the ATLAS Detector

This Letter presents the first study of Higgs boson production in association with a vector boson (V=W or Z) in the fully hadronic qqbb final state using data recorded by the ATLAS detector at the LHC in proton-proton collisions at $\sqrt{s}$=13 TeV and corresponding to an integrated luminosity of 137 fb –1 . The vector bosons and Higgs bosons are each reconstructed as large-radius jets and tagged using jet substructure techniques. Dedicated tagging algorithms exploiting b-tagging properties are used to identify jets consistent with Higgs bosons decaying into $b\bar{b}$. Dominant backgrounds from multijet production are determined directly from the data, and a likelihood fit to the jet mass distribution of Higgs boson candidates is used to extract the number of signal events. The VH production cross section is measured inclusively and differentially in several ranges of Higgs boson transverse momentum: 250–450, 450–650, and greater than 650 GeV. The inclusive signal yield relative to the standard model expectation is observed to be μ=1.4$^{+1.0}_{–0.9}$ and the corresponding cross section is 3.1±1.3⁢(stat)$^{+1.8}_{–1.4}$(syst.) pb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Computing rank‐revealing factorizations of matrices stored out‐of‐core

This paper describes efficient algorithms for computing rank-revealing factorizations of matrices that are too large to fit in main memory (RAM), and must instead be stored on slow external memory devices such as disks (out-of-core or out-of-memory). Traditional algorithms for computing rank-revealing factorizations (such as the column pivoted QR factorization and the singular value decomposition) are very communication intensive as they require many vector-vector and matrix-vector operations, which become prohibitively expensive when data is not in RAM. Randomization allows to reformulate new methods so that large contiguous blocks of the matrix are processed in bulk. The paper describes two distinct methods. The first is a blocked version of column pivoted Householder QR, organized as a “left-looking” method to minimize the number of the expensive write operations. The second method results employs a UTV factorization. It is organized as an algorithm-by-blocks to overlap computations and I/O operations. As it incorporates power iterations, it is much better at revealing the numerical rank. Numerical experiments on several computers demonstrate that the new algorithms are almost as fast when processing data stored on slow memory devices as traditional algorithms are for data stored in RAM.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Improving resbos for the precision needs of the LHC

The resummation calculation (esos) is a widely used tool for the simulation of single vector boson production at colliders. In this work, we develop a significant improvement over the esos code by increasing the accuracy from NNLL + NLO to N 3 LL + NNLO and release the esos v2.0 code. Furthermore, we propose a new nonperturbative function that includes information about the rapidity of the system (IFY). The IFY functional form was fitted to data from fixed target experiments, the Tevatron, and the LHC. We find that the nonperturbative function has mild rapidity dependence based on the results of the fit. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Search for nonresonant Higgs boson pair production in final states with two bottom quarks and two photons in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search for nonresonant production of Higgs boson pairs via gluon-gluon and vector boson fusion processes in final states with two bottom quarks and two photons is presented. The search uses data from proton-proton collisions at a center-of-mass energy of $ \sqrt{s} $ = 13 TeV recorded with the CMS detector at the LHC, corresponding to an integrated luminosity of 137 fb$^{−1}$. No significant deviation from the background-only hypothesis is observed. An upper limit at 95% confidence level is set on the product of the Higgs boson pair production cross section and branching fraction into $ \gamma \gamma \mathrm{b}\overline{\mathrm{b}} $. The observed (expected) upper limit is determined to be 0.67 (0.45) fb, which corresponds to 7.7 (5.2) times the standard model prediction. This search has the highest sensitivity to Higgs boson pair production to date. Assuming all other Higgs boson couplings are equal to their values in the standard model, the observed coupling modifiers of the trilinear Higgs boson self-coupling κ$_{λ}$ and the coupling between a pair of Higgs bosons and a pair of vector bosons c$_{2V}$ are constrained within the ranges −3.3 < κ$_{λ}$< 8.5 and −1.3 < c$_{2V}$< 3.5 at 95% confidence level. Constraints on κ$_{λ}$ are also set by combining this analysis with a search for single Higgs bosons decaying to two photons, produced in association with top quark-antiquark pairs, and by performing a simultaneous fit of κ$_{λ}$ and the top quark Yukawa coupling modifier κ$_{t}$.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Monte Carlo Simulations of Polarized Radiative Transfer in Neutron Star Atmospheres

Soft X-ray emission from neutron stars affords powerful diagnostic tools for uncovering their surface and interior properties, as well as their geometric configurations. In the atmospheres of neutron stars, the presence of magnetic fields alters the photon-electron scattering cross sections, resulting in nontrivial angular dependence of intensity and polarization of the emergent signals. This paper presents recent developments of our Monte Carlo simulation, MAGTHOMSCATT, which tracks the complex electric field vector for each photon during its transport. Our analysis encompasses the anisotropy and polarization characteristics of X-ray emission for field strengths ranging from nonmagnetic to extremely magnetized regimes that are germane to magnetars. In the very low field domain, we reproduced the numerical solution to the radiative transfer equation for nonmagnetic Thomson scattering, and provided analytical fits for the angular dependence of the intensity and the polarization degree. These fits can be useful for studies of millisecond pulsars and magnetic white dwarfs. By implementing a refined injection protocol, we show that, in the magnetar regime, the simulated intensity and polarization pulse profiles of emission from extended surface regions becomes invariant with respect to the ratio of photon (ω) and electron cyclotron (ω B ) frequencies once ω/ω B ≲ 0.01. This circumvents the need for simulations pertinent to really high magnetic field strengths, which are inherently slower. Our approach will be employed elsewhere to model observational data to constrain neutron star geometric parameters and properties of emitting hot spots on their surfaces.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Pressure-Stabilized MnSb2 with Complex Incommensurate Magnetic Order

Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and magnetic characterization of MnSb2, a marcasite-type compound that is thermodynamically metastable under ambient pressure. Single crystals were synthesized using a cubic multianvil press at 3.3 GPa and 490 °C for 24 h, and powder and single-crystal X-ray diffraction confirm the orthorhombic Pnnm structure. These crystals are stable at ambient pressure for a long time up to between 450 and 500 K. Heat-capacity measurements reveal phase transitions at approximately T0 ∼ 118 K and T1 ∼ 220 K. Neutron diffraction uncovers an unconventional magnetic state below T1 ∼ 220 K. Magnetic powder neutron diffraction refinements reveal possible multiple magnetic configurations that provide comparably acceptable fits to the experimental data. While most solutions are consistent with a spin-density-wave (SDW) description, helical models systematically yield inferior agreement factors. Across a broad range of models, the Mn ordered moment reaches a maximum value of approximately 2 μB and remains predominantly collinear, with minimal canting along the c-axis. At 200 K, the magnetic propagation vector is q = (0, 0.3975, 0.3783); upon cooling, the b component increases toward 0.5, reflecting a temperature-dependent evolution of the modulation. The need for modification of the magnetic model between high and low temperatures further highlights the complex and strongly temperature-dependent nature of the magnetic order in this system. These results establish MnSb2 as a pressure-stabilized marcasite magnet with a tunable, complex magnetic state and a compelling stoichiometric platform for exploring unconventional magnetic behavior, including potential altermagnetism.

Xu, Mingyu [Michigan State University , , , ,; Iow↗
DOE OSTI2026

A Machine Learning based Approach of Estimating Equivalent Circuit Model Parameters at Different SoCs of Li-ion Batteries from Voltage Relaxation

Abstract: In this study, an approach of estimating the equivalent circuit model (ECM) parameters for Li-ion batteries (LIBs) is proposed based on the voltage value at different intervals while relaxing the LIB after discharge. The typical approach for estimating ECM parameters of a LIB is to conduct electrochemical impedance spectroscopy (EIS) measurements at different frequencies and fit them to a predefined circuit model, which requires additional measuring arrangements and specialized devices. The proposed methodology utilizes four different voltages at 0s, 60s, 360s, and 1800s alongside the specific state of charge (SoC) value for a specific constant discharge current value of ~1C until the relaxation stage to train and evaluate three regression-based machine learning models— Support Vector Regression (SVR), Extreme Gradient Boosting (XGBoost), and Gaussian Process Regression (GPR)—for estimating the ECM parameters of the selected model. Bayesian optimization is employed for hyperparameter tuning to achieve optimal performance for all the regressor models, among which, the GPR provided the best performance with the root-mean-squared error (RMSE) of less than 4x10-4 on average for the resistive components and less than 0.27 for capacitive components with excellent R2 scores. The simplicity of the approach enables it to eliminate the need for sophisticated measuring equipment and computation power.

Sagar, Md. Samiul [The University of Alabama (UA)]↗
DOE OSTI2021

Helimagnetism in MnBi 2 Se 4 Driven by Spin-Frustrating Interactions Between Antiferromagnetic Chains

We report the magnetic properties and magnetic structure determination for a linear-chain antiferromagnet, MnBi 2 Se 4 . The crystal structure of this material contains chains of edge-sharing MnSe 6 octahedra separated by Bi atoms. The magnetic behavior is dominated by intrachain antiferromagnetic (AFM) interactions, as demonstrated by the negative Weiss constant of –74 K obtained by the Curie–Weiss fit of the paramagnetic susceptibility measured along the easy-axis magnetization direction. The relative shift of adjacent chains by one-half of the chain period causes spin frustration due to interchain AFM coupling, which leads to AFM ordering at TN = 15 K. Neutron diffraction studies reveal that the AFM ordered state exhibits an incommensurate helimagnetic structure with the propagation vector k = (0, 0.356, 0). The Mn moments are arranged perpendicular to the chain propagation direction (the crystallographic b axis), and the turn angle around the helix is 128°. The magnetic properties of MnBi2Se4 are discussed in comparison to other linear-chain antiferromagnets based on ternary mixed-metal halides and chalcogenides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Light new physics in XENON1T

We examine the recently-reported low-energy electron recoil spectrum observed at the XENON1T underground dark matter direct detection experiment, in the context of new interactions with solar neutrinos. In particular we show that scalar and vector mediators with masses $\lesssim 50$ keV coupled to leptons could already leave a visible signature in the XENON1T experiment, similar to the observed peak below 7 keV. This signals that dark matter detectors are already competing with neutrino scattering experiments such as GEMMA, CHARM-II and Borexino. If these results from XENON1T are interpreted as a new signal of such physics, the parameters which fit the excess face challenges from astrophysics which seem very difficult to overcome. If they are rather viewed as a constraint on new couplings, they herald the start of an era of novel precise probes of physics beyond the standard model with dark matter detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Galerkin formulations of isogeometric shell analysis: Alleviating locking with Greville quadratures and higher-order elements

Here we propose new quadrature schemes that asymptotically require only four in-plane points for Reissner–Mindlin shell elements and nine in-plane points for Kirchhoff–Love shell elements in B-spline and NURBS-based isogeometric shell analysis, independent of the polynomial degree p of the elements. The quadrature points are Greville abscissae associated with pth-order B-spline basis functions whose continuities depend on the specific Galerkin formulations, and the quadrature weights are calculated by solving a linear moment fitting problem in each parametric direction. The proposed shell element formulations are shown through numerical studies to be rank sufficient and to be free of spurious modes. The studies reveal comparable accuracy, in terms of both displacement and stress, compared with fully integrated spline-based shell elements, while at the same time reducing storage and computational cost associated with forming element stiffness and mass matrices and force vectors. The high accuracy with low computational cost makes the proposed quadratures along with higher-order spline bases, in particular polynomial orders, p = 5 and 6, good choices for alleviating membrane and shear locking in shells.

42 ENGINEERING↗