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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Robust Automatic EXAFS First-Shell Fits

Extended X-ray absorption fine structure (EXAFS) is a widely used technique for atomic structure determination. Fourier transformation connects EXAFS in k space and R space. However, determining the appropriate k-range for the transformation can be challenging, but critical for the first-shell fit. In this study, we present an automatic method to determine the k-range using the Larch package and a Python program. The first step is to estimate spectral noise across a series of k-ranges with a fixed minimum value and identify the optimal maximum value in the k-range (k max ). The k max is determined by an empirical noise threshold that marks the point where the noise level in the Fourier transformed spectrum changes dramatically. Using the obtained k max value, the first shell is modeled to determine the minimum k value (k min ) by optimizing the background function through alignment of the spectrum with theory. The optimal k min corresponds to the point of the minimum R-factor, which quantifies the difference between the experimental and fitted spectrum. Our method was tested on various typical datasets and yielded suitable k-ranges for Fourier transformation and accurate first-shell fits. This approach helps avoid unreliable, irreproducible data analysis, especially for noisy data from diluted samples, and enables robust automatic first-shell EXAFS fitting.

EXAFS analysis↗
DOE OSTI2018

Time-Dependent Consolidation in Porous Geomaterials at In Situ Conditions of Temperature and Pressure

Analysis of quartz sandstones shows that grain-scale crushing (fracture and rearrangement) and associated sealing of fractures contribute significantly to consolidation. The crushing strength (P*) for granular material is defined by laboratory experiments conducted at strain rates of 10 -4 to 10 -5 s -1 and room temperature. Based on experiments, many sandstones would require burial depths in excess of the actual maximum burial depth to create observed microstructure and density. In this paper, we use experiments and soil mechanics principles to determine rate laws for brittle consolidation of fine-grained quartz sand to better estimate in situ failure conditions of porous geomaterials. Experiments were conducted on St. Peter sand utilizing different isostatic consolidation and creep load paths at temperatures to 200 °C and at strain rates of 10 -4 to 10 -10 s -1 . Experiment results are consistent with observed rate dependence of consolidation in soils, and P* for sand can be identified by the change in the dependence of consolidation rate with stress, allowing the extrapolation of P* determined in the laboratory to geologic rates and temperatures. Additionally, normalized P* values can be described by a polynomial function to quantify temperature, stress, and strain-rate relationships for the consolidation of porous geomaterials by subcritical cracking. At geologic loading rates, P* for fine-grained quartz sand is achieved within ~3-km burial depth, and thus, shear-enhanced compaction under nonisostatic stress can occur at even shallower depths. Finally, these results demonstrate that time and temperature effects must be considered for predicting the brittle consolidation of sediments in depositional basins, petroleum reservoirs, and engineering applications.

58 GEOSCIENCES↗
DOE OSTI2021

Activated penetrant dynamics in glass forming liquids: size effects, decoupling, slaving, collective elasticity and correlation with matrix compressibility

In this work, we employ the microscopic self-consistent cooperative hopping theory of penetrant activated dynamics in glass forming viscous liquids and colloidal suspensions to address new questions over a wide range of high matrix packing fractions and penetrant-to-matrix particle size ratios. The focus is on the mean activated relaxation time of smaller tracers in a hard sphere fluid of larger particle matrices. This quantity also determines the penetrant diffusion constant and connects directly with the structural relaxation time probed in an incoherent dynamic structure factor measurement. The timescale of the non-activated fast dissipative process is also studied and is predicted to follow power laws with the contact value of the penetrant–matrix pair correlation function and the penetrant–matrix size ratio. For long time penetrant relaxation, in the relatively lower packing fraction metastable regime the local cage barriers are dominant and matrix collective elasticity effects unimportant. As packing fraction and/or penetrant size grows, much higher barriers emerge and the collective elasticity associated with the correlated matrix dynamic displacement that facilitates penetrant hopping becomes important. This results in a non-monotonic variation with packing fraction of the degree of decoupling between the matrix and penetrant alpha relaxation times. The conditions required for penetrant hopping to become slaved to the matrix alpha process are determined, which depend mainly on the penetrant to matrix particle size ratio. By analyzing the absolute and relative importance of the cage and elastic barriers we establish a mechanistic understanding of the origin of the predicted exponential growth of the penetrant hopping time with size ratio predicted at very high packing fractions. A dynamics-thermodynamics power law connection between the penetrant activation barrier and the matrix dimensionless compressibility is established as a prediction of theory, with different scaling exponents depending on whether matrix collective elasticity effects are important. Quantitative comparisons with simulations of the penetrant relaxation time, diffusion constant, and transient localization length of tracers in dense colloidal suspensions and cold viscous liquids reveal good agreements. Multiple new predictions are made that are testable via future experiments and simulations. Extension of the theoretical approach to more complex systems of high experimental interest (nonspherical molecules, semiflexible polymers, crosslinked networks) interacting via variable hard or soft repulsions and/or short range attractions is possible, including under external deformation.

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

Periodic Korteweg–de Vries soliton potentials generate quasisymmetric magnetic field strength in a finite plasma- β equilibrium

Quasisymmetry (QS) is a hidden symmetry of the magnetic field strength, B , that enables effective confinement of charged particles in a fully three-dimensional (3D) toroidal plasma equilibrium. Such equilibria are typically modeled by the ideal magnetohydrostatic (MHS) equations. The nonlinear, overdetermined nature of the QS MHS equations severely complicates our understanding of the interplay between 3D shaping, equilibrium properties such as pressure and rotational transform, and B . Progress has been made through expansions near the magnetic axis; however, a more comprehensive theory is desirable. Using a combination of analysis and regression on a large dataset of numerically optimized quasisymmetric stellarators, we demonstrate that there is a hidden lower dimensionality of B on a magnetic flux surface with connections to the theory of periodic solitons. We show that B on a flux surface is determined by three or at most four flux functions, each of which determines a critical value of the derivative of B along the field line. While being consistent with the near-axis models, our results are global and hold even on the last closed flux surface.

Differential geometry↗
DOE OSTI2022

Stellar multiplicity and stellar rotation: insights from APOGEE

ABSTRACT We measure rotational broadening in spectra taken by the Apache Point Observatory Galactic Evolution Experiment (APOGEE) survey to characterize the relationship between stellar multiplicity and rotation. We create a sample of 2786 giants and 24 496 dwarfs with stellar parameters and multiple radial velocities from the APOGEE pipeline, projected rotation speeds vsin i determined from our own pipeline, and distances, masses, and ages measured by Sanders & Das. We use the statistical distribution of the maximum shift in the radial velocities, ΔRVmax, as a proxy for the close binary fraction to explore the interplay between stellar evolution, rotation, and multiplicity. Assuming that the minimum orbital period allowed is the critical period for Roche Lobe overflow and rotational synchronization, we calculate theoretical upper limits on expected vsin i and ΔRVmax values. These expectations agree with the positive correlation between the maximum ΔRVmax and vsin i values observed in our sample as a function of log(g). We find that the fast rotators in our sample have a high occurrence of short-period [log(P/d) ≲ 4] companions. We also find that old, rapidly rotating main-sequence stars have larger completeness-corrected close binary fractions than their younger peers. Furthermore, rapidly rotating stars with large ΔRVmax consistently show differences of 1–10 Gyr between the predicted gyrochronological and measured isochronal ages. These results point towards a link between rapid rotation and close binarity through tidal interactions. We conclude that stellar rotation is strongly correlated with stellar multiplicity in the field, and caution should be taken in the application of gyrochronology relations to cool stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

𝜂 and 𝜂′ meson production in 𝐽/𝜓 radiative decays from lattice QCD

We report on the computation of amplitudes describing the radiative decay processes 𝐽/𝜓 →𝛾⁢𝜂 and 𝐽/𝜓 →𝛾⁢𝜂′ from first principles via lattice quantum chromodynamics (QCD). Using lattices with two heavier than physical degenerate flavors of light quark where 𝑚 𝜋 ∼391 MeV, and a strange quark tuned to approximately the physical value, we compute three-point correlation functions using optimized meson operators with a range of momenta. The use of optimized operators allows access to the 𝜂′, even though it appears as an excited state, lying above the ground-state 𝜂 in the isoscalar pseudoscalar channel. Statistically precise signals are obtained in this disconnected process by averaging over large numbers of kinematically equivalent correlators. We determine transition form factors as a function of photon virtuality across the timelike region, which describe also the Dalitz processes 𝐽/𝜓 →𝑒 + ⁢𝑒 − ⁢𝜂 (′) . Significantly lower magnitudes of transition form factor for both the 𝜂 and 𝜂′ are found than those extracted from experimental data, and possible explanations for this observation are presented.

form factors↗
DOE OSTI2020

Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF

In this study, inelastic neutron scattering (INS) from polycrystalline antiferromagnetic LaMnAsO, LaMnSbO, and BaMnAsF are analyzed using a J 1 - J 2 - J c Heisenberg model in the framework of the linear spin-wave theory. All three systems show clear evidence that the nearest- and next-nearest-neighbor interactions within the Mn square lattice layer ( J 1 and J 2 ) are both antiferromagnetic (AFM). However, for all compounds studied the competing interactions have a ratio of 2 J 2 / J 1 < 1 , which favors the square lattice checkerboard AFM structure over the stripe AFM structure. The interplane coupling J c in all three systems is on the order of ~ 3 × 10 - 4 J 1 , rendering the magnetic properties of these systems with quasi-two-dimensional character. The substitution of Sb for As significantly lowers the in-plane exchange coupling, which is also reflected in the decrease of the Néel temperature, T N . Although BaMnAsF shares the same MnAs sheets as LaMnAsO, their J 1 and J 2 values are substantially different. Lastly, using density functional theory, we calculate exchange parameters J i j to rationalize the differences among these systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deconvolving the components of the sign problem

Auxiliary field quantum Monte Carlo simulations of interacting fermions require sampling over a Hubbard-Stratonovich field h introduced to decouple the interactions. The weight for a given configuration involves the products of the determinant of matrices $M_σ(h)$ where σ labels the species, and hence is typically not positive definite. Indeed, the average sign $\langle \mathscr {L} \rangle$ of the determinants goes to zero exponentially with increasing spatial size and decreasing temperature for most Hamiltonians of interest. This statement, however, does not explicitly separate two possible origins for the vanishing of $\langle \mathscr {L} \rangle$. Does $\langle \mathscr {L} \rangle$ → 0 because randomly chosen field configurations have det[M(h)] < 0, or does the sign problem arise because the specific subset of configurations chosen by the weighting function have a greater preponderance of negative values? In the latter case, the process of weighting the configurations with |det[M(h)]| might steer the simulation to a region of configuration space of h where positive and negative determinants are equally likely, even though randomly chosen h would preferentially have determinants with a single dominant sign. Here in this paper, we address the relative importance of these two mechanisms for the vanishing of $\langle \mathscr {L} \rangle$ in quantum simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tuning the magnetic properties of the CrMnFeCoNi Cantor alloy

Magnetic properties of more than 20 Cantor alloy samples of varying composition were investigated over a temperature range of 5 K to 300 K and in fields of up to 70 kOe using magnetometry and muon spin relaxation. Two transitions are identified: a spin-glass-like transition that appears between 55K and 190K, depending on composition, and a ferrimagnetic transition that occurs at approximately 43K in multiple samples with widely varying compositions. The magnetic signatures at 43K are remarkably insensitive to chemical composition. A modified Curie-Weiss model was used to fit the susceptibility data and to extract the net effective magnetic moment for each sample. The resulting values for the net effective moment were either diminished with increasing Cr or Mn concentrations or enhanced with decreasing Fe, Co, or Ni concentrations. Beyond a sufficiently large effective moment, the magnetic ground state transitions from ferrimagnetism to ferromagnetism. The effective magnetic moments, together with the corresponding compositions, are used in a global linear regression analysis to extract element-specific effective magnetic moments, which are compared to the values obtained by ab initio based density functional theory calculations. Finally, these moments provide the information necessary to controllably tune the magnetic properties of Cantor alloy variants.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Perfect separation of intraband and interband excitations in PdCoO 2

The temperature dependence of the optical properties of the delafossite PdCoO 2 has been measured in the a-b planes over a wide frequency range. The optical conductivity due to the free-carrier (intraband) response falls well below the interband transitions, allowing the plasma frequency to be determined from the f-sum rule. Drude-Lorentz fits to the complex optical conductivity yield estimates for the free-carrier plasma frequency and scattering rate. Here, the in-plane plasma frequency has also been calculated using density functional theory. The experimentally determined and calculated values for the plasma frequencies are all in good agreement; however, at low temperature the optically determined scattering rate is much larger than the estimate for the transport scattering rate, indicating a strong frequency-dependent renormalization of the optical scattering rate. In addition to the expected in-plane infrared-active modes, two very strong features are observed that are attributed to the coupling of the in-plane carriers to the out-of-plane longitudinal optic modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Sub-Coulomb He 3 transfer and its use to extract three-particle asymptotic normalization coefficients

In this work, data for the 13 C( 6 Li,t) 16 O reaction, obtained in inverse kinematics at a 13 C incident energy of 7.72 MeV, are presented. A distorted wave Born approximation (DWBA) analysis was used to extract spectroscopic factors and asymptotic normalization coefficients (ANCs) for the < 16 O | 13 C + 3 He> overlaps, subject to the assumption of a fixed < 6 Li | 3 He + 3 H> overlap. The variation of the extracted spectroscopic factors and ANCs as a function of various inputs to the DWBA calculations was explored. The extracted ANCs were found to vary as a cubic function of the radius of the potential well binding the transferred 3 He to the 13 C core while the spectroscopic factors varied as a quartic function of the radius. Finally, the ANC values could be determined to within a factor of two for this system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Systematic study of projection biases in the weak lensing analysis of cosmic shear and the combination of galaxy clustering and galaxy-galaxy lensing

This paper presents the results of a systematic study of projection biases in the weak lensing analysis of cosmic shear and the combination of galaxy clustering and galaxy-galaxy lensing using data collected during the first year of running the Dark Energy Survey experiment. The study uses Lambda cold dark matter ( Λ CDM ) as the cosmological model and two-point correlation functions for the weak lensing (WL) analysis. The results in this paper show that, independent of the WL analysis, projection biases of more than 1 σ exist and are a function of the position of the true values of the parameters h , n s , Ω b , and Ω ν h 2 with respect to their prior probabilities. For cosmic shear, and the combination of galaxy clustering and galaxy-galaxy lensing, this study shows that the coverage probability of the 68.27% credible intervals ranges from as high as 93% to as low as 16% and that these credible intervals are inflated, on average, by 29% for cosmic shear and 20% for the combination of galaxy clustering and galaxy-galaxy lensing. The results of the study also show that, in six out of nine tested cases, the reduction in error bars obtained by transforming credible intervals into confidence intervals is equivalent to an increase in the amount of data by a factor of 3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Single spin asymmetry in forward p A collisions from the Pomeron-odderon interference

Working in the hybrid framework of the high energy p A collisions we identify a new contribution to transverse single spin asymmetry (SSA). The phase necessary for the SSA is provided by the Pomeron-odderon interference in the dense nuclear target. The complete formula for the p A → h X polarized cross section also contains the transversity distribution for the polarized projectile as well as the real part of the twist-three fragmentation function. We numerically estimate the asymmetry A N and its nuclear dependence. Based on a model computation we find that A N can be a percent level in the forward and low- P h ⊥ region. For large nuclei we find significant suppression, with A N ∝ A − 7 / 6 parametrically. As a notable feature we find a node of A N as a function of the P h ⊥ around the values of the initial saturation scale that could be used to test this mechanism experimentally. Published by the American Physical Society 2025

Benić, Sanjin↗
DOE OSTI2019

Quark-Mass Dependence of Elastic $πK$ Scattering from QCD

We present a determination of the isospin-½ elastic $πK$ scattering amplitudes in $S$ and $P$ partial waves using lattice quantum chromodynamics. The amplitudes, constrained for a large number of real-valued energy points, are obtained as a function of light-quark mass, corresponding to four pion masses between 200 and 400 MeV, at a single lattice spacing. Below the first inelastic threshold, the $P$-wave scattering amplitude is dominated by a single pole singularity that evolves from being a stable bound state at the highest quark mass into a narrow resonance that broadens as the pion and kaon masses are reduced. As in experiment, the $S$-wave amplitude does not exhibit an obviously resonant behavior, but instead shows a slow rise from threshold, which is not inconsistent with the presence of a $κ/K_{0}^{*}$(700)-like resonance at the considered quark masses. As has been found in analyses of experimental scattering data, simple analytic continuations into the complex energy plane of precisely determined lattice QCD amplitudes on the real energy axis are not sufficient to model-independently determine the existence and properties of this state. The spectra and amplitudes we present will serve as an input for increasingly elaborate amplitude analysis techniques that implement more of the analytic structure expected at complex energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Performance of Kitt Peak’s Mayall 4-meter telescope during DESI commissioning

In preparation for the Dark Energy Spectroscopic Instrument (DESI), a new top end was installed on the Mayall 4-meter telescope at Kitt Peak National Observatory. The refurbished telescope and the DESI instrument were successfully commissioned on sky between 2019 October and 2020 March. Here we describe the pointing, tracking and imaging performance of the Mayall telescope equipped with its new DESI prime focus corrector, as measured by six guider cameras sampling the outer edge of DESI's focal plane. Analyzing ~500,000 guider images acquired during commissioning, we find a median delivered image FWHM of 1.1 arcseconds (in the r-band at 650 nm), with the distribution extending to a best-case value of ~0.6 arcseconds. The point spread function is well characterized by a Moffat profile with a power-law index of β ~ 3.5 and little dependence of β on FWHM. The shape and size of the PSF delivered by the new corrector at a field angle of 1.57 degrees are very similar to those measured with the old Mayall corrector on axis. Here, we also find that the Mayall achieves excellent pointing accuracy (several arcseconds RMS) and minimal open-loop tracking drift (< 1 milliarcsecond per second), improvements on the telecope's pre-DESI performance. In the future, employing DESI's active focus adjustment capabilities will likely further improve the Mayall/DESI delivered image quality.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Electron-Impact-Induced Fragmentation of a Glutamine Molecule

The formation of ionized products upon single and dissociative ionization of a glutamine (C{sub 5}H{sub 10}N{sub 2}O{sub 3}) molecule by electron impact at low (70 eV) and high (11.5 MeV) energies has been studied by method of mass spectrometry. The mass spectra of glutamine molecules have been obtained upon electron irradiation to various doses (0, 5, 10, and 20 kGy) and for various threshold functions of ion fragment yield. The absolute values of ion fragment appearance energies are determined. Electron beams were generated by a three-electrode gun and electron accelerator (microtron). Comparative analysis of the measured mass spectra of unirradiated and irradiated glutamine molecules showed that high-energy irradiation produced irreversible changes in the molecular structure.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Model-independent extraction of the proton charge radius from PRad data

The proton radius puzzle has motivated several new experiments that aim to extract the proton charge radius and resolve the puzzle. Recently, PRad, a new electron–proton scattering experiment at Jefferson Lab, reported a proton charge radius of [Formula: see text]. The value was obtained by using a rational function model for the proton electric form factor. We perform a model-independent extraction using [Formula: see text]-expansion of the proton charge radius from PRad data. We find that the model-independent statistical error is more than 50% larger compared to the statistical error reported by PRad.

Astronomy & Astrophysics↗
DOE OSTI2018

daft [SWR-17-53]

Daft is a Haskell library that implements the key constructs of relational algebra via static structural typing. Its DataCube typeclass supports selection, projection, aggregation, disaggregation, natural joins, semijoins, and antijoins. Instances of DataCube include both map- and function-based representations. An additional abstract data type provides Vinyl-style, keyed relational tables for which an embedded domain-specific language compactly represents relational operations. Utility types and functions support serialization to tab-separated-value data files, JSON arrays, MongoDB documents, and PostgreSQL tables, including automatic detection and verification of the schema for the input data.

Bush, BrianW.↗