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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Pole-strength of the earth from Magsat and magnetic determination of the core radius

A model based on two days of Magsat data is used to numerically evaluate the unsigned magnetic flux linking the earth's surface, and a comparison of the 16.054 GWb value calculated with values from earlier geomagnetic field models reveals a smooth, monotonic, and recently-accelerating decrease in the earth's pole strength at a 50-year average rate of 8.3 MWb, or 0.052%/year. Hide's (1978) magnetic technique for determining the radius of the earth's electrically-conducting core is tested by (1) extrapolating main field models for 1960 and 1965 downward through the nearly-insulating mantle, and then separately comparing them to equivalent, extrapolated models of Magsat data. The two unsigned fluxes are found to equal the Magsat values at a radius which is within 2% of the core radius; and (2) the 1960 main field and secular variation and acceleration coefficients are used to derive models of 1930, 1940 and 1950. The same core magnetic radius value, within 2% of the seismic value, is obtained. It is concluded that the mantle is a nearly-perfect insulator, while the core is a perfect conductor, on the decade time scale.

Voorhies, G. V.↗
DOE OSTI2020

Quantifying Uncertainties In Neutron-Alpha Scattering With Chiral Nucleon-Nucleon And Three-Nucleon Forces

We report that modern ab initio theory combined with high-quality nucleon-nucleon (NN) and three-nucleon (3N) interactions from chiral effective field theory (EFT) can provide a predictive description of low-energy light-nuclei reactions relevant for astrophysics and fusion-energy applications. However, the high cost of computations has so far impeded a complete analysis of the uncertainty budget of such calculations. Starting from NN potentials up to fifth order (N 4 LO) combined with leading-order 3N forces, we study how the order-by-order convergence of the chiral expansion and confidence intervals for the 3N contact and contact-plus-one-pion-exchange low-energy constants (c E and c D ) contribute to the overall uncertainty budget of many-body calculations of neutron- 4 He (n-α) elastic scattering. We compute structure and reaction observables for three-, four-, and five-nucleon systems within the ab initio frameworks of the no-core shell model and no-core shell model with continuum. Using a small set of design runs, we construct a Gaussian process model (GPM) that acts as a statistical emulator for the theory. With this, we gain insight into how uncertainties in the 3N low-energy constants propagate throughout the calculation and determine the Bayesian posterior distribution of these parameters with Markov-Chain Monte Carlo. We find rapidly converging n-α phase shifts with respect to the chiral order. With the adopted leading-order 3N force, calculations based on the NN interaction at N 4 LO of Entem, Machleidt, and Nosyk are unable to reproduce the experimental phase shifts in the 3/2 - channel within the estimated chiral truncation errors. Closer agreement with empirical data is found when using an older parametrization of the NN interaction at order N 3 LO, and the position and width of the P-wave resonances can be used to reduce the uncertainty of the 3N low-energy constants. The present results point to a lack of spin-orbit strength when the newer parametrization of the chiral NN force up to fifth order is combined with the leading-order 3N force. The inclusion of higher-order 3N-force terms may be required to recover the missing strength. GPMs can act as fast and accurate emulators of ab initio many-body calculations of low-energy scattering and reactions of light nuclei, opening the way to a robust quantification of theoretical uncertainties grounded in the description of the underlying chiral Hamiltonian.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1977

Photoabsorption in formaldehyde

Theoretical studies of the vertical electronic dipole excitation and ionization spectra in molecular formaldehyde are reported. The investigations relied on configuration-interaction calculations and moment-theory techniques. A double-zeta basis of contracted Gaussian-lobe functions supplemented with appropriate polarization and bond functions was used to construct Fock spectra in C(2 nu) symmetry for certain states near the ground state equilibrium geometry. The ionization energies, discrete vertical transition frequencies, and oscillator strengths for occupied and vertical Fock orbitals are in general accord with experimental determinations and other theoretical calculations. Stieltjes and Chebyshev vertical electronic photoionization profiles were calculated and found to be in good agreement with appropriately averaged photoionization-mass spectrometric measurements of the cross section for parent H2CO(+) ion production.

Langhoff, P. W.↗
DOE OSTI2023

g 9/2 neutron strength in the N = 29 isotones and the 52 Cr(d,p)⁢ 53 Cr reaction

We performed a measurement of the 52 Cr(d,p)⁢⁢ 53 Cr reaction at 16 MeV using the Florida State University Super-Enge Split-Pole Spectrograph (SE-SPS) and observed 26 states. While all of the states observed here had been seen in previous (d,p) experiments, we changed five L assignments from those reported previously and determined L values for nine states that had not had such assignments made previously. The g 9/2 neutron strength observed in 53 Cr in the present work and in the N = 29 isotones 49 Ca, 51 Ti, and 55 Fe via (d,p) reactions is much smaller than the sum rule for this strength. Most of the observed L = 4 strength in these nuclei is located in states near 4 MeV excitation energy. The remaining g 9/2 strength may be located in the continuum or may be fragmented among many bound states. A covariant density-functional theory calculation provides support for the hypothesis that the g 9/2 neutron orbit is unbound in 53 Cr. The (α, 3 He) reaction may provide a more sensitive probe for the missing g 9/2 neutron strength. Additionally, particle-γ coincidence experiments may help resolve some remaining questions in this nucleus.

39 ≤ A ≤ 58↗
DOE OSTI2023

Fission gas retention of densely packed uranium carbonitride tristructural-isotropic fuel particles in a 3D printed SiC matrix

The Transformational Challenge Reactor (TCR) fuel form was designed to contain large, densely packed uranium carbonitride (UCN) tristructural-isotropic (TRISO) fuel particles within a 3D printed SiC matrix, increasing the uranium density compared to conventional TRISO fuel forms and offering full geometric freedom for core design. Here, this work summarizes initial low-burnup, high-power irradiation testing of TCR fuel materials, including loose UCN TRISO particles and integral fuel compacts with ~55% TRISO particles by volume, to evaluate fission gas retention. Fission gasses were fully retained in all loose particle tests and in integral compacts irradiated at low (<250 °C) surface temperatures. Initial testing at higher (~700–750 °C) fuel surface temperatures showed fission gas release (FGR) and complete fracture of three compacts, but no FGR was observed in later high temperature tests (~300–750 °C) of both fueled compacts and loose TRISO particles. Calculated thermal stresses in the failed compacts were far less than the measured strength of the SiC matrix and the stresses in some failed compacts were less than those in compacts that did not show FGR. Thermal stress-induced matrix cracks also would not cause complete fracture because the tensile stresses transition to compression in the higher temperature regions. Therefore, fuel failure was likely not caused by thermal stresses and may have been related to leakage currents from the electrical heaters and erratic fuel surface temperatures that were only observed in the test for which failure was observed. In any case, the matrix cracks propagated through the coatings of TRISO particles located in the high-density matrix regions on the peripheries of the compacts, resulting in measurable fission gas release. The discussion focuses on the importance of understanding matrix density distributions and the particle-matrix interface properties to prevent matrix cracks from causing TRISO particle failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

On the functional dependence of transition-potential coupled cluster

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital relaxation using non-variational molecular orbitals determined by reoccupation of orbitals optimized for a fractional core occupation. The amount of fractional occupation is governed by parameter λ, and recommended values for accurate TP-CCSD and XTP-CCSD computations of carbon, nitrogen, oxygen, and fluorine K edges were previously determined. Herein, we explore the performance of several density functionals for generating the fractionally occupied orbitals used in TP-CCSD. These functionals include HF, BP86, BH&HLYP, B3LYP, M06-2X, and ωB97m-V. The fractionally occupied orbitals computed across the various functionals were subsequently employed as the initial orbitals for our TP-CCSD calculations of organic K-edge x-ray absorption and photoelectron spectra. Regardless of the functional used to generate the fractionally occupied orbitals, the TP-CCSD calculations yield accurate and comparable core ionization energies, core excitation energies, and oscillator strengths.

Coupled-cluster methods↗
DOE OSTI2020

Polaritons and excitons: Hamiltonian design for enhanced coherence

The primary questions motivating this report are: Are there ways to increase coherence and delocalization of excitation among many molecules at moderate electronic coupling strength? Coherent delocalization of excitation in disordered molecular systems is studied using numerical calculations. The results are relevant to molecular excitons, polaritons, and make connections to classical phase oscillator synchronization. In particular, it is hypothesized that it is not only the magnitude of electronic coupling relative to the standard deviation of energetic disorder that decides the limits of coherence, but that the structure of the Hamiltonian—connections between sites (or molecules) made by electronic coupling—is a significant design parameter. Inspired by synchronization phenomena in analogous systems of phase oscillators, some properties of graphs that define the structure of different Hamiltonian matrices are explored. The report focuses on eigenvalues and ensemble density matrices of various structured, random matrices. Some reasons for the special delocalization properties and robustness of polaritons in the single-excitation subspace (the star graph) are discussed. The key result of this report is that, for some classes of Hamiltonian matrix structure, coherent delocalization is not easily defeated by energy disorder, even when the electronic coupling is small compared to disorder.

Science & Technology - Other Topics↗
DOE OSTI2025

Kohn anomalies and phonon anharmonicity in iridium

Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, in this study, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the 𝐾 point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.

DFT↗
DOE OSTI2021

Correlations of azimuthal anisotropy Fourier harmonics with subevent cumulants in p Pb collisions at s N N = 8.16 TeV

Event-by-event long-range correlations of azimuthal anisotropy Fourier coefficients ($v_n$) in 8.16 TeV p Pb data, collected by the CMS experiment at the CERN Large Hadron Collider, are extracted using a subevent four-particle cumulant technique applied to very low multiplicity events. Each combination of four charged particles is selected from either two, three, or four distinct subevent regions of a pseudorapidity range from -2.4 to 2.4 of the CMS tracker, and with transverse momentum between 0.3 and 3.0 GeV. Using the subevent cumulant technique, correlations between $v_n$ of different orders are measured as functions of particle multiplicity and compared to the standard cumulant method without subevents over a wide event multiplicity range. At high multiplicities, the $v_2$ and $v_3$ coefficients exhibit an anticorrelation; this behavior is observed consistently using various methods. The $v_2$ and $v_4$ correlation strength is found to depend on the number of subevents used in the calculation. As the event multiplicity decreases, the results from different subevent methods diverge because of different contributions of noncollective or few-particle correlations. Correlations extracted with the four-subevent method exhibit a tendency to diminish monotonically toward the lowest multiplicity region (about 20 charged tracks) investigated. These findings extend previous studies to a significantly lower event multiplicity range and establish the evidence for the onset of long-range collective multiparticle correlations in small system collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Vortex rings from high energy central 𝑝 + 𝐴 collisions

Relativistic p + A collisions may produce droplets of quark gluon plasma (QGP) that quickly develop a toroidal vortex structure similar to that of an expanding smoke ring. We present viscous relativistic hydrodynamic calculations of ultra-central p + A collisions and develop an experimental observable to probe the structure, correlating the polarization and momentum of hyperons emitted from the collision. This effect is robust against changes in the definition of vorticity used to calculate the polarization. Experiments at RHIC and LHC may test the existence and strength of the vortex toroids, bringing new evidence to bear on the question of collectivity in the smallest QGP droplets.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Signatures of Multiband Effects in High-Harmonic Generation in Monolayer MoS 2

High-harmonic generation (HHG) in solids has been touted as a way to probe ultrafast dynamics and crystal symmetries in condensed matter systems. Here, we investigate the polarization properties of high-order harmonics generated in monolayer MoS 2 , as a function of crystal orientation relative to the mid-infrared laser field polarization. At several different laser wavelengths we experimentally observe a prominent angular shift of the parallel-polarized odd harmonics for energies above approximately 3.5 eV, and our calculations indicate that this shift originates in subtle differences in the recombination dipole strengths involving multiple conduction bands. Further, this observation is material specific and is in addition to the angular dependence imposed by the dynamical symmetry properties of the crystal interacting with the laser field, and may pave the way for probing the vectorial character of multiband recombination dipoles.

2-dimensional systems↗
DOE OSTI2023

Origin of age softening in the refractory high-entropy alloys

Refractory high-entropy alloys (RHEAs) are emerging materials with potential for use under extreme conditions. As a newly developed material system, a comprehensive understanding of their long-term stability under potential service temperatures remains to be established. This study examined a titanium-vanadium-niobium-tantalum alloy, a promising RHEA known for its superior high-temperature strength and room-temperature ductility. Using a combination of advanced analytical microscopies, Calculation of Phase Diagrams (CALPHAD) software, and nanoindentation, we investigated the evolution of its microstructure and mechanical properties upon aging at 700°C. Trace interstitials such as oxygen and nitrogen, initially contributing to solid solution strengthening, promote phase segregation during thermal aging. As a result of the depletion of solute interstitials within the metal matrix, a progressive softening is observed in the alloy as a function of aging time. This study, therefore, underscores the need for a better control of impurities in future development and application of RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

System size and energy dependence of the mean transverse momentum fluctuations at the LHC

Event-by-event fluctuations of the event-wise mean transverse momentum, $\langle$p T $\rangle$, of charged particles produced in proton–proton (pp) collisions at $\sqrt{s}$ = 5.02 TeV, Xe–Xe collisions at $\sqrt{s_{NN}}$ = 5.44 TeV, and Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV are studied using the ALICE detector based on the integral correlator $\langle$$\langle$Δp T Δp T $\rangle$$\rangle$. The correlator strength is found to decrease monotonically with increasing produced charged-particle multiplicity measured at midrapidity in all three systems. In Xe–Xe and Pb–Pb collisions, the multiplicity dependence of the correlator deviates significantly from a simple power-law scaling as well as from the predictions of the HIJING and AMPT models. The observed deviation from power-law scaling is expected from transverse radial flow in semicentral to central Xe–Xe and Pb–Pb collisions. In pp collisions, the correlation strength is also studied by classifying the events based on the transverse spherocity, S 0 , of the particle production at midrapidity, used as a proxy for the presence of a pronounced back-to-back jet topology. Low-spherocity (jetty) events feature a larger correlation strength than those with high spherocity (isotropic). The strength and multiplicity dependence of jetty and isotropic events are well reproduced by calculations with the PYTHIA 8 and EPOS LHC models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Effect of sintering temperature on adhesion of spray-on piezoelectric transducers

Conventionally sol-gel spray-on transducers require a high-temperature (> 700 ◦C) sintering process; however, this process can affect the microstructure of the substrate material. For mechanical elbows and valves utilized for fluid transport in the energy sector, the components are designed to have a specific microstructure, and deviations from these specifications can create weak points in the system. For this reason it is important to investigate how the temperature of the deposition process affects the substrate. This paper investigates the effect of high-temperature and low-temperature (< 150 ◦C) processing conditions on the surface composition of the substrate. Furthermore, the resultant transducers from high- and low-temperature fabrication processes are compared to determine if a low-temperature processing method is feasible. For these studies a sol-gel spray-on process is employed to deposit piezoelectric ceramics onto a stainless-steel 316L substrate. Energy-dispersive X-ray spectroscopy is utilized to determine the composition of the substrate surface before and after transducer deposition. Results indicate that the high-temperature processing conditions may alter the surface composition of the metal due to a diffusion of the metal into the ceramic, which results in a metal surface that is bonded to the ceramic. Furthermore, it is shown that low-temperature processing of spray-on transducers is a viable method for transducer fabrication where the resultant transducers meet the industry minimum requirement of 30 dB signalto-noise ratio. In parallel simulation calculations, finite-element method (FEM) studies were performed to model the adhesive strength of the low-temperature processed transducer to the substrate surface. Comparisons between the simulations and experiments suggest that the bond strength is much greater than the commercial gel bonds and closer to hardened epoxy glue bonds. These results indicate that spray-on transducers fabricated under lowtemperature processing conditions are a viable solution for leave-in-place monitoring of structures.

M. Sinding, Kyle↗
NASA NTRS1972

Photodissociation rates of molecular oxygen in the mesosphere and lower thermosphere.

Use of recently obtained band oscillator strengths and predissociation line widths, for the Schumann-Runge band system to calculate the photodissociation rate of molecular oxygen as a function of column density and temperature by solar radiation between 1025 and 2500 A. Data are presented from which the mean transmission and photodissociation rates for given wavelength intervals between 1750 and 2025 A can be calculated for column densities between 10 to the 17th and 10 to the 23rd molecules/sq cm and for temperatures between 150 and 300 K. Also, the production of vibrationally excited oxygen molecules as a result of fluorescence in the Schumann-Runge bands is discussed.

Hudson, R. D.↗
NASA NTRS1979

Minimum-mass designs of stiffened graphite/polyimide compression panels

This study presents results from an analytic investigation to determine minimum-mass designs of stiffened Gr/Pi compression panels for a wide range of uniaxial compression loads. Four panel configurations are considered: (1) hat stiffened-laminated skin, (2) hat stiffened-honeycomb core sandwich skin, (3) blade stiffened-laminated skin and (4) blade stiffened-honeycomb core sandwich skin panels. Designs are generated by an automatic optimization computer code entitled PASCO (Panel Analysis and Sizing COde). The analysis portion of PASCO contains a generalized buckling analysis which calculates all critical modes without assuming any of them a priori. Mass-strength curves are presented for the four configurations along with specific designs generated for low, moderate and high values of compression load. A mass-strength curve for a titanium hat stiffened panel is provided for comparison. A 30% to 50% mass savings over titanium panels is shown for moderately and heavily loaded Gr/Pi panels.

Weaver, G. G., II↗
NASA NTRS1981

On various treatments of potential equations at shocks

The potential equation that governs transonic inviscid flowfields is elliptic in subsonic regions and hyperbolic in supersonic regions. The transition from supersonic to subsonic flow may occur either continuously or across a surface of discontinuity known as a shock. Because of the changing type of governing equation and the presence of the surfaces of discontinuity, special treatments of the governing equations are needed at shocks to preserve mass conservation and to ensure satisfaction of the governing equation. In the so-called shock-capturing techniques, shocks are captured by smearing the discontinuity over several mesh cells in the computational domain. Most existing conservative schemes conserve mass flux throughout the flowfield, including shock boundaries; however, they also introduce zero-order errors in the approximation to the governing equation. It is shown that the zero-order errors, which do not diminish as the mesh spacing approaches zero, can cause discrepancies in the prediction of shock strength and location. These parameters are extremely sensitive features of transonic inviscid flowfield calculations. It is also shown that the zero-order errors can be avoided by developing higher-order schemes that properly model the governing equation at shocks.

Chen, L. T.↗
NASA NTRS1981

Calculation of activation energies for hydrogen-atom abstractions by radicals containing carbon triple bonds

Activation energies are calculated by the bond-energy-bond-order (BEBO) and the bond-strength-bond-length (BSBL) methods for the reactions of C2H radicals with H2, CH4, and C2H6 and for the reactions of CN radicals with H2 and CH4. The BSBL technique accurately predicts the activation energies for these reactions while the BEBO method yields energies averaging 9 kcal higher than those observed. A possible reason for the disagreement is considered.

Brown, R. L.↗