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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Implementation of ACTS into sPHENIX Track Reconstruction

Abstract sPHENIX is a high energy nuclear physics experiment under construction at the Relativistic Heavy Ion Collider at Brookhaven National Laboratory (BNL). The primary physics goals of sPHENIX are to study the quark-gluon-plasma, as well as the partonic structure of protons and nuclei, by measuring jets, their substructure, and heavy flavor hadrons in $$p$$ p $$+$$ + $$p$$ p , p + Au, and Au + Au collisions. sPHENIX will collect approximately 300 PB of data over three run periods, to be analyzed using available computing resources at BNL; thus, performing track reconstruction in a timely manner is a challenge due to the high occupancy of heavy ion collision events. The sPHENIX experiment has recently implemented the A Common Tracking Software (ACTS) track reconstruction toolkit with the goal of reconstructing tracks with high efficiency and within a computational budget of 5 s per minimum bias event. This paper reports the performance status of ACTS as the default track fitting tool within sPHENIX, including discussion of the first implementation of a time projection chamber geometry within ACTS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Discovery of multiple p-mode pulsation frequencies in the roAp star, HD 86181

ABSTRACT We report the frequency analysis of a known roAp star, HD 86181 (TIC 469246567), with new inferences from Transiting Exoplanet Survey Satellite (TESS) data. We derive the rotation frequency to be νrot = 0.48753 ± 0.00001 d−1. The pulsation frequency spectrum is rich, consisting of two doublets and one quintuplet, which we interpret to be oblique pulsation multiplets from consecutive, high-overtone dipole, quadrupole, and dipole modes. The central frequency of the quintuplet is 232.7701 d−1 (2.694 mHz). The phases of the sidelobes, the pulsation phase modulation, and a spherical harmonic decomposition all show that the quadrupole mode is distorted. Following the oblique pulsator model, we calculate the rotation inclination, i, and magnetic obliquity, β, of this star, which provide detailed information about the pulsation geometry. The i and β derived from the best fit of the pulsation amplitude and phase modulation to a theoretical model, including the magnetic field effect, slightly differ from those calculated for a pure quadrupole, indicating the contributions from ℓ = 4, 6, 8,... are small. Non-adiabatic models with different envelope convection conditions and physics configurations were considered for this star. It is shown that models with envelope convection almost fully suppressed can explain the excitation at the observed pulsation frequencies.

Shi, Fangfei (ORCID:0000000323998216)↗
DOE OSTI2024

Model-independent description of B → D π ℓ ν decays

We introduce a new parametrization of B → D π ℓ ν form factors using a partial-wave expansion and derive bounds on the series coefficients using analyticity and unitarity. This is the first generalization of the model-independent formalism developed by Boyd, Grinstein, and Lebed for B → D ℓ ν to semileptonic decays with multihadron final states, and enables data-driven form-factor determinations with robust, systematically improvable uncertainties. Using this formalism, we extract the form-factor parameters for B → D 2 * ( → D π ) ℓ ν decays in a model-independent way from fits of data from the Belle Experiment. We find that the semileptonic data are compatible with the presence of two poles in the D π S-wave channel, which is the scenario preferred by nonleptonic decays and unitarized chiral perturbation theory. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Large-momentum effective theory

Since the parton model was introduced by Feynman more than 50 years ago, much has been learned about the partonic structure of the proton through a large body of high-energy experimental data and dedicated global fits. However, limited progress has been made in calculating partonic observables such as the parton distribution function (PDFs) from the fundamental theory of strong interactions, quantum chromodynamics (QCD). Recently some advocated for a formalism, large-momentum effective theory (LaMET), through which one can extract parton physics from the properties of the proton traveling at a moderate boost factor such as γ ~ 2 – 5 . The key observation behind this approach is that Lorentz symmetry allows the standard formalism of partons in terms of light-front operators to be replaced by an equivalent one with large-momentum states and time-independent operators of a universality class. With LaMET, the PDFs, generalized PDFs or generalized parton distributions, transverse-momentum-dependent PDFs, and light-front wave functions can all be extracted in principle from lattice simulations of QCD (or other nonperturbative methods) through standard effective field theory matching and running. Future lattice QCD calculations with exascale computational facilities could help one to understand the experimental data related to the hadronic structure, including those from the upcoming electron-ion colliders dedicated to exploring the partonic landscape of the proton. In this work, the progress made in the past few years in the development of the LaMET formalism and its applications is reviewed, with an emphasis on a demonstration of its effectiveness from initial lattice QCD simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Relic neutrino decay solution to the excess radio background

Abstract The excess radio background detected by ARCADE 2 represents a puzzle within the standard cosmological model. There is no clear viable astrophysical solution, and therefore, it might indicate the presence of new physics. Radiative decays of a relic neutrino ν_i (either i=1, or i=2, or i=3) into a sterile neutrino ν_ s, assumed to be quasi-degenerate, provide a solution that currently evades all constraints posed by different cosmological observations and reproduces very well the ARCADE 2 data. We find a very good fit to the ARCADE 2 data with best fit values τ_i = 1.46 × 10^21 s and Δ m_i = 4.0 × 10^-5 eV, where τ_i is the lifetime and Δ m_i is the mass difference between the decaying active neutrino and the sterile neutrino. On the other hand, if relic neutrino decays do not explain ARCADE 2 data, then these place a stringent constraint Δ m_i^3/2τ_i ≳ 2 × 10^14 eV^3/2 s in the range 1.4 × 10^-5 eV<Δ m_i < 2.5 × 10^-4 eV. The solution also predicts a stronger 21 cm absorption global signal than the predicted one from the ΛCDM model, with a contrast brightness temperature T_21 = -238^+21_-20 mK (99% C.L.) at redshift z≃ 17. This is in mild tension with the even stronger signal found by the EDGES collaboration, T_21 = - 500^+200_-500 mK, suggesting that this might have been overestimated, possibly receiving a contribution from some unidentified foreground source.

Astronomy & Astrophysics↗
DOE OSTI2023

Thermalization of the Kerr index of refraction in acetone and methanol using femtosecond pump-probe scattering spectroscopy

Femtosecond time-resolved pump-probe scattering is used to temporally investigate the index thermalization Δn(t) of the molecular motions associated with the Kerr nonlinear index n 2 . This is done using an intense 300 fs 1034 nm pump pulse and temporally probed by a 517 nm and supercontinuum pulse in acetone and methanol. The optically pumped molecular states change the index of refraction and through the processes of Raman and Rayleigh scattering are shown to engage in a 4-step energy relaxation process. Here, the pump first initiates the Kerr effect as well as populate resonant vibrational molecular motions, which act as a “mother” energy state. The electronic component of the Kerr effect is shown to couple with these vibrational modes through the process of Born-Oppenheimer coupling, which can be measured through the Raman scattering of the probe. The “mother” coupled state then decays into “daughter” anharmonic non-resonant states, which then further decay into “granddaughter” and thermal bath states. The population of these states alter the index of refraction in time, Δn(t), and can be measured through the changing in the probe beam’s Rayleigh scattering. This thermalization process takes ~5.5 ps in acetone and ~3.7 ps in methanol. The scattering signals from each Δn(t) thermalization stage in the localized region, (“mother”, to “daughter”, to “granddaughter”, to the bath states, to the ground state), are fitted to theoretical decay equations that show the rise and fall times of the energy decay routes.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Determination of the mutual orientation between proton CSA tensors mediated through band-selective 1 H– 1 H recoupling under fast MAS

We report the mutual orientation of nuclear spin interaction tensors provides critical information on the conformation and arrangement of molecules in chemicals, materials, and biological systems at an atomic level. Proton is a ubiquitous and important element in a variety of substances, and its NMR is highly sensitive due to their virtually 100% natural abundance and large gyromagnetic ratio. Nevertheless, the measurement of mutual orientation between the 1 H CSA tensors has remained largely untouched in the past due to strong 1 H– 1 H homonuclear interactions in a dense network of protons. In this study, we have developed a proton-detected 3D 1 H CSA/ 1 H CSA/ 1 H CS correlation method that utilizes three techniques to manage homonuclear interactions, namely fast magic-angle spinning, windowless C-symmetry-based CSA recoupling (windowless-ROCSA), and a band-selective 1 H– 1 H polarization transfer. The asymmetric 1 H CSA/ 1 H CSA correlated powder patterns produced by the C-symmetry-based methods are highly sensitive to the sign and asymmetry parameter of the 1 H CSA, and the Euler angle β as compared to the symmetric pattern obtained by the existing γ-encoded R-symmetry-based CSA/CSA correlation methods and allows a larger spectral area for data fitting. These features are beneficial for determining the mutual orientation between the nuclear spin interaction tensors with improved accuracy.

1H CSA↗
DOE OSTI2021

Assessing the Effects of Temperature and Oxygen Vacancy on Band Gap Renormalization in LaCrO 3-δ : First-Principles and Experimental Corroboration [plus supplemental information]

Understanding the temperature dependence of functional properties in high-temperature gas sensors is vital for applications in combustion environments. Temperature effect on the electronic structure due to electron-phonon coupling is a key property of interest as this influences other responses of sensors. In this work, we assess the impact of temperature on band gap renormalization of pristine and oxygen-vacant LaCrO 3–δ perovskite employing Allen–Heine–Cardona theory with first-principles simulations and corroborate with experimental observation. Antiferromagnetic cubic LaCrO 3 shows a direct ground-state band gap of 2.62 eV that is reduced by over 1 eV due to the presence of oxygen vacancies, which can form endothermically. We find excellent agreement in temperature-dependent band gap shift in LaCrO 3 between theory and an in-house experiment, proving that the theory can adequately predict renormalization on the band gap in a magnetic system. Band gaps in cubic LaCrO 3–δ are found to monotonically narrow by 1.13 eV in pristine and by around 0.62 eV in oxygen-vacant structures as temperature increases from 0 to 1500 K. The predicted band gap variations are rationalized using an analytical model. Furthermore, the experimental zero-temperature band gaps are extracted from the model fits that can provide useful insights on the simulated band gaps.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Robust estimation of charge carrier diffusivity using transient photoluminescence microscopy

Transient microscopy has emerged as a powerful tool for imaging the diffusion of excitons and free charge carriers in optoelectronic materials. In many excitonic materials, extraction of diffusion coefficients can be simplified because of the linear relationship between signal intensity and local excited state population. However, in materials where transport is dominated by free charge carriers, extracting diffusivities accurately from multidimensional data is complicated by the nonlinear dependence of the measured signal on the local charge carrier density. To obtain accurate estimates of charge carrier diffusivity from transient microscopy data, statistically robust fitting algorithms coupled to efficient 3D numerical solvers that faithfully relate local carrier dynamics to raw experimental measurables are sometimes needed. Here, we provide a detailed numerical framework for modeling the spatiotemporal dynamics of free charge carriers in bulk semiconductors with significant solving speed reduction and for simulating the corresponding transient photoluminescence microscopy data. To demonstrate the utility of this approach, we apply a fitting algorithm using a Markov chain Monte Carlo sampler to experimental data on bulk CdS and methylammonium lead bromide (MAPbBr 3 ) crystals. Parameter analyses reveal that transient photoluminescence microscopy can be used to obtain robust estimates of charge carrier diffusivities in optoelectronic materials of interest, but that other experimental approaches should be used for obtaining carrier recombination constants. Additionally, simplifications can be made to the fitting model depending on the experimental conditions and material systems studied. Our open-source simulation code and fitting algorithm are made freely available to the scientific community.

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

Atomic cluster expansion potential for large scale simulations of hydrocarbons under shock compression

We present an Atomic Cluster Expansion (ACE) machine learned potential developed for high-fidelity atomistic simulations of hydrocarbons, targeting pressures and temperatures near and above supercritical fluid regimes for molecular fluids. A diverse set of stoichiometries were covered in training, including 1:0 (pure carbon), 1:4 (methane), and 1:1 (benzene), and rich bonding environments sampled at supercritical temperatures, hydrogen rich, reactive mixtures where metastable stoichiometries arise, including 1:2 (ethylene) and 1:3 (ethane). A high-fidelity training database was constructed by performing large-scale quantum molecular dynamic simulations [density functional theory (DFT) MD] of diamond, graphite, methane, and benzene. A novel approach to selecting structures from DFT MD is also presented, which allows for the rapid selection of unique DFT MD frames from complex trajectories. Comparisons to DFT and experimental data demonstrate that the presented ACE potential accurately reproduces isotherms, carbon melting curves, radial distribution functions, and shock Hugoniots for carbon and hydrocarbon systems for pressures up to 100 GPa and temperatures up to 6000 K for hydrocarbon systems and up to 9000 K for pure carbon systems. This work delivers a potential that can be used for accurate, large-scale simulations of shocked hydrocarbons and demonstrates a methodology for fitting and validating machine learning interatomic potentials to complex molecular environments, which can be applied to energetic materials in future works.

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

Benchmark calculations of pure neutron matter with realistic nucleon-nucleon interactions

Here, we report benchmark calculations of the energy per particle of pure neutron matter as a function of the baryon density using three independent many-body methods: Brueckner–Bethe–Goldstone, Fermi hypernetted chain/single-operator chain, and auxiliary-field diffusion Monte Carlo. Significant technical improvements are implemented in the latter two methods. The calculations are made for two distinct families of realistic coordinate-space nucleon-nucleon potentials fit to scattering data, including the standard Argonne v 18 interaction and two of its simplified versions, and four of the new Norfolk Δ -full chiral effective field theory potentials. Primarily because of the advancements in the auxiliary-field diffusion Monte Carlo, we observe good agreement among the three many-body techniques up to nuclear saturation density—the maximum difference in the energy per particle is within 1.5 MeV for all the potentials we consider. At higher densities, the divergences become more important, and are mainly driven by the Fermi hypernetted chain/single-operator calculations. We also study the connection between nucleon-nucleon scattering data and the energy per particle of pure neutron matter. Our results suggest that fitting to higher-energy nucleon-nucleon scattering helps reduce the spread of energies among the models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Chiral symmetry breaking, entanglement, and the nucleon spin decomposition

The nucleon is naturally viewed as a bipartite system of valence spin — defined by its non-vanishing chiral charge — and non-valence or sea spin. The sea spin can be traced over to give a reduced density matrix, and it is shown that the resulting entanglement entropy acts as an order parameter of chiral symmetry breaking in the nucleon. In the large-[Formula: see text] limit, the entanglement entropy vanishes and the valence spin accounts for all of the nucleon spin, while in the limit of maximal entanglement entropy, the nucleon loses memory of the valence spin and consequently has spin dominated by the sea. The nucleon state vector in the chiral basis, fit to low-energy data, gives a valence spin content consistent with experiment and lattice QCD determinations, and has large entanglement entropy.

Astronomy & Astrophysics↗
DOE OSTI2020

CI-MBPT and Intensity-Based Lifetime Calculations for Th II

Lifetime calculations of Th II J = 1.5 and 2.5 odd states are performed with configuration–interaction many-body perturbation theory (CI-MBPT). For many J = 2.5 states, lifetimes are quite accurate, but two pairs of J = 2.5 odd states and many groups of J = 1.5 states are strongly mixed, making theoretical predictions unreliable. To solve this problem, a method based on intensities is used. To relate experimental intensities to lifetimes, two parameters, one an overall coefficient of proportionality for transition rates and one temperature of the Boltzmann distribution of populations, are introduced and fitted to minimize the deviation between theoretical and intensity-derived lifetimes. For strongly mixed groups of states, the averaged lifetimes obtained from averaged transition rates were used instead of individual lifetimes in the fit. Close agreement is obtained. Then intensity branching ratios are used to extract individual lifetimes for the strongly mixed states. The resulting lifetimes are compared to available directly measured lifetimes and reasonable agreement is found, considering limited accuracy of intensity measurements. The method of intensity-based lifetime calculations with fit to theoretical lifetimes is quite general and can be applied to many complex atoms where strong mixing between multiple states exists.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Relativistic mean-field theories for neutron-star physics based on chiral effective field theory

We describe and implement a procedure for determining the couplings of a relativistic mean-field theory (RMFT) that is optimized for application to neutron star phenomenology. In the standard RMFT approach, the couplings are constrained by comparing the theory's predictions for symmetric matter at saturation density with measured nuclear properties. The theory is then applied to neutron stars which consist of neutron-rich matter at densities ranging up to several times saturation density, which allows for additional astrophysical constraints. In our approach, rather than using the RMFT to extrapolate from symmetric to neutron-rich matter and from finite-sized nuclei to uniform matter, we fit the RMFT to properties of uniform pure neutron matter obtained from chiral effective field theory. Chiral effective field theory incorporates the experimental data for nuclei in the framework of a controlled expansion for nuclear forces valid at nuclear densities and enables us to account for theoretical uncertainties when fitting the RMFT. We construct four simple RMFTs that span the uncertainties provided by chiral effective field theory for neutron matter, and are consistent with current astrophysical constraints on the equation of state. Lastly, our RMFTs can be used to model the properties of neutron-rich matter across the vast range of densities and temperatures encountered in neutron stars and their mergers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Block Lanczos algorithm for lattice QCD spectroscopy and matrix elements

Recent work introduced a new framework for analyzing correlation functions with improved convergence and signal-to-noise properties, as well as rigorous quantification of excited-state effects, based on the Lanczos algorithm and spurious eigenvalue filtering with the Cullum-Willoughby test. Here, we extend this framework to the analysis of correlation-function matrices built from multiple interpolating operators in lattice quantum chromodynamics (QCD) by constructing an oblique generalization of the block Lanczos algorithm, as well as a new physically motivated reformulation of the Cullum-Willoughby test that generalizes to block Lanczos straightforwardly. The resulting block Lanczos method directly extends generalized eigenvalue problem (GEVP) methods, which can be viewed as applying a single iteration of block Lanczos. Block Lanczos provides qualitative and quantitative advantages over GEVP methods analogous to the benefits of Lanczos over the standard effective mass, including faster convergence to ground- and excited-state energies, explicitly computable two-sided error bounds, straightforward extraction of matrix elements of external currents, and asymptotically constant signal-to-noise. No fits or statistical inference are required. Proof-of-principle calculations are performed for noiseless mock-data examples as well as two-by-two proton correlation-function matrices in lattice QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Validation of Thermal Scattering Laws for Light Water at Elevated Temperatures with Diffusion Experiments

Light water is the most important neutron moderator in many reactor applications. Thermal neutron scattering kernels for H bound in H 2 O are represented by ENDF-format thermal scattering laws (TSLs) evaluated at discrete temperatures T . Nuclear data evaluations are conventionally validated utilizing a combination of critical benchmarks and experimental cross section data. Existing public critical benchmarks may be inadequate for testing water TSLs over the full range of T of interest in reactor applications, and experimental thermal scattering cross section data for water is sparse at elevated T . In this work, MC21 is used to simulate the decay of the equilibrium thermal neutron flux in light-water spheres of several radii. The fundamental-mode time eigenvalue $\mathcal{a}$ is calculated at 22 °C and 227 °C (at saturation pressure) for each sphere using three different H-H 2 O TSLs. Fitting $\mathcal{a}$ to a polynomial function of geometric buckling allows calculation of the thermal neutron diffusion length L . Extrapolation lengths are treated as a function of the transport mean free path and geometry. Experimental L data from 25 publications at 49 temperatures (from 10 °C to 295 °C), computed by several different time-dependent and space-dependent decay methods, is used to develop an empirical fit of L vs. T . The MC21-calculated L for the TSLs tested are within ±1% of the predicted values at 22 °C and 227 °C. This validation approach, which may be repeated at arbitrary T , constitutes an integral benchmark specific to and characterizing the detailed physics of the thermal scattering kernel applied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

The heliospheric ambipolar potential inferred from sunward-propagating halo electrons

ABSTRACT We provide evidence that the sunward-propagating half of the solar wind electron halo distribution evolves without scattering in the inner heliosphere. We assume the particles conserve their total energy and magnetic moment, and perform a ‘Liouville mapping’ on electron pitch angle distributions measured by the Parker Solar Probe SPAN-E instrument. Namely, we show that the distributions are consistent with Liouville’s theorem if an appropriate interplanetary potential is chosen. This potential, an outcome of our fitting method, is compared against the radial profiles of proton bulk flow energy. We find that the inferred potential is responsible for nearly 100 per cent of the proton acceleration in the solar wind at heliocentric distances 0.18-0.79 AU. These observations combine to form a coherent physical picture: the same interplanetary potential accounts for the acceleration of the solar wind protons as well as the evolution of the electron halo. In this picture the halo is formed from a sunward-propagating population that originates somewhere in the outer heliosphere by a yet-unknown mechanism.

79 ASTRONOMY AND ASTROPHYSICS↗