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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomistic origin of the entropy of melting from inelastic neutron scattering and machine learned molecular dynamics

The latent heat, L, is central to melting, but its atomic origin remains elusive. It is proportional to the entropy of fusion, ΔS fus = L/T m (T m is the melting temperature), which depends on changes of atom configurations, atom vibrations, and thermal electron excitations. Here, we combine inelastic neutron scattering and machine-learned molecular dynamics to separate ΔS fus into these components for Ge, Si, Bi, Sn, Pb, and Li. When the vibrational entropy of melting, ΔS vib , is zero, ΔS fus ≃ 1.2 kB per atom. This result provides a baseline for ΔSconfig and nearly coincides with “Richard’s Rule” of melting. The ΔSfus deviates from this value for most elements, however, and we show that this deviation originates with extra ΔS vib and extra ΔS config . These two components are correlated for positive and negative deviations from Richard’s rule – the extra ΔS config is consistently ~ 80% of ΔS vib . Our results, interpreted with potential energy landscape theory, imply a correlation between the change in the number of basins and the change in the inverse of their curvature for the melting of pure elements.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Oscillator strengths and electron collisional excitation cross sections for atomic oxygen

The electron-impact excitations of 12 states of O I are analyzed using a close-coupling approximation. The absorption oscillator strengths for dipole-allowed transitions among the states are calculated. Cross sections for excitation of the states by electron impact in the energy region 13.87 to 100 eV are compared with the data of Smith (1976) and Doering and Gulcicek. It is observed that there is a correlation between the data at energies 13.87, 20, and 30 eV for the (3)P-3p(5)P transition and at energies 13.87 and 16.5 eV for the (3)P-3s(5)S(0) transitions; however, for the dipole-allowed (3)P-3d(3)D(0) and (3)P-3s(prime)(3)D(0) transitions there are discrepancies in magnitude.

Tayal, S. S.↗
NASA NTRS1981

Finite element analysis of instability related delamination growth

Instability-related growth of through-width delaminations in laminated coupons was investigated analytically and experimentally. In the analytical effort, a geometrically nonlinear finite-element stress analysis was used, and the numerical results were compared with exact solutions. In addition, measured lateral deflections of postbuckled through-width delaminations were compared with predicted deflections. Lateral deflections, stress distributions, and strain energy release rates were calculated for various delamination lengths, delamination depths, and applied loads. Delamination growth rates observed for unidirectional graphite/epoxy bonded to aluminum were qualitatively correlated with calculated strain-energy release rates and it was found that the Mode I component of energy release dominates the growth process.

Whitcomb, J. D.↗
DOE OSTI2022

Arrival Directions of Cosmic Rays above 32 EeV from Phase One of the Pierre Auger Observatory

A promising energy range to look for angular correlations between cosmic rays of extragalactic origin and their sources is at the highest energies, above a few tens of EeV (1 EeV ≡ 10$^{18}$ eV). Despite the flux of these particles being extremely low, the area of ∼3000 km$^{2}$ covered at the Pierre Auger Observatory, and the 17 yr data-taking period of the Phase 1 of its operations, have enabled us to measure the arrival directions of more than 2600 ultra-high-energy cosmic rays above 32 EeV. We publish this data set, the largest available at such energies from an integrated exposure of 122,000 km$^{2}$ sr yr, and search it for anisotropies over the 3.4π steradians covered with the Observatory. Evidence for a deviation in excess of isotropy at intermediate angular scales, with ∼15° Gaussian spread or ∼25° top-hat radius, is obtained at the 4σ significance level for cosmic-ray energies above ∼40 EeV.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

An experimental study of correlations in the development of the electron-photon cascades

In terms of the experimental data on the development of the electron photon cascades (EPC) in Pb from electrons and photons of cosmic rays in the tens GeV energy region a calculation of correlations between the characteristics of longitudinal and lateral development of the EPC as well as those between fluctuations of the cascade particle numbers at different stages of the cascade development was carried out. The results obtained are compared to the numerical EPC calculations.

Kratenko, Y. P.↗
DOE OSTI2024

Vacancy diffusion barrier spectrum and diffusion correlation in multicomponent alloys

Vacancy diffusion serves a crucial role in many important kinetic behaviors and properties of multicomponent alloys. Essential questions, however, persist regarding how chemical complexity affects diffusion and what unique characteristics, if any, set these alloys apart from traditional metals. Using neural network kinetics model, we study vacancy diffusion in NbMoTa alloy across a broad temperature range (2600 to 800 K). Unlike pure metals, the two key diffusion parameters—diffusion correlation factor f and activation energy ΔG m —are not constant in alloys, but instead substantially decrease with decreasing temperature. This temperature dependence arises from a reduced number of active vacancy jump pathways at lower temperatures, leading to more correlated diffusion. Upon examining vacancy diffusion throughout the entire compositional space of the Nb-Mo-Ta system, we discover that the slowest vacancy diffusion surprisingly occurs in the non-equimolar region, rather than the equimolar concentration where the configurational entropy is highest. The diffusion barrier spectrum, characterizing the diffusion energy landscape, is an intrinsic material characteristic, which controls both f and ΔG m and, thereby, the diffusivity. Lastly, we find that the vacancy diffusion rate drops noticeably in the presence of local chemical order in the NbMoTa system, particularly for MoTa alloys with long-range B2 order.

Defects↗
NASA NTRS1976

Evidence for interplanetary acceleration of nucleons in corotating interaction regions

Simultaneous measurements of protons and helium in the energy range 0.5-2 MeV per nucleon on IMP-8 (at 1 AU) and Pioneer-10 and Pioneer-11 (between 1 and 8 AU) have revealed a correlation which develops beyond about 2.5 AU between the positions of double peaks in recurring proton intensity increases and the leading and trailing edges of recurring regions of fast solar wind streams and enhanced magnetic field. From these correlations and the study of energy spectra and the proton-to-helium abundance ratios, it is concluded that there is local acceleration of nucleons, probably near the boundary regions where shocks are observed, even if the nucleons are injected initially at the sun.

Barnes, C. W.↗
DOE OSTI2021

Fluorination-Enhanced Surface Stability of Cation-Disordered Rocksalt Cathodes for Li-Ion Batteries

Cation-disordered rocksalt (DRX) materials have emerged as a class of novel high-capacity cathodes for Li-ion batteries. However, commercialization of DRX cathodes will require reducing their capacity decay, which has been associated with oxygen loss during cycling. Recent studies have shown that fluorination of DRX cathodes can effectively reduce the oxygen loss and improve the cycling stability; however, the underlying atomic-scale mechanisms remain elusive. Herein, using a combination of electrochemical measurements, scanning transmission electron microscopy, and electron energy loss spectroscopy, we examine the correlation between the electrochemical properties and structural evolution in Mn-redox-based DRX cathodes, Li1.2Ti0.4-xMn0.4+xO2.0-xFx (x = 0 and 0.2). We find that fluorination strongly suppresses structural amorphization and void formation initiated from the particle surface, therefore greatly enhancing the cyclability of the cathode. We further reveal a novel rocksalt-to-spinel-like structural transformation in the DRX bulk, which surprisingly contributes to a gradual capacity increase during cycling. Our results provide important insight for the design of novel DRX cathodes with high capacity and long cycle life.

Li, Linze↗
DOE OSTI2022

A Study on Surface Texture and Wettability of Femtosecond Laser Treated Aluminum Alloys

This research aims to study the effects of femtosecond laser treatment on surface texture and wettability properties. The first portion of this research studies 2024-T3 aluminum alloy concerning surface texture (e.g., roughness), wettability, and surface free energy. SEM images help aid the researchers in detecting minuscule changes in surface texture. Profilometry extracts topographical data from the surface. A contact angle goniometer measures contact angle, which follows the sessile drop method. Owens, Wendt, Rabel, and Kaelble's method calculates the surface free energy in conjunction with the contact angle. Femtosecond laser modification produces relatively uniform surface morphology at the macroscale. When looking at the microscale, surface morphology differs depending on the interplay between material melting and self-assembly, where the surface becomes rougher after laser treatment. Contact angle results show that all but the control sample and sample 7 exhibit hydrophobic behavior, i.e., contact angle >90°, with Sample 1 having the most significant angle of 115°. The effects of laser parameters on surface energy is apparent. More work is needed to establish correlations among these three quantities: contact angle, surface energy, and laser parameters. The second portion of this research studies aluminum alloy 6061 as the subject material with the primary goal of creating a superhydrophobic surface. A central composite design creates the laser surface texturing design of experiments. SEM images help aid the researchers in detecting minuscule changes in surface texture. A 3D optical profiler extracts topographical data from the surface. The sessile drop method incorporates a contact angle goniometer to measure the contact angle. The response surface method builds a second-order polynomial model for the contact angle and obtains optimized parameters to maximize the contact angle. This research shows that laser surface texturing can generate a wide range of surface profiles and roughness values with geometric features ranging from hundreds of μm to submicron. All three laser parameters (pulse energy, pulse duration, repetition rate) affect surface roughness and contact angle to some degree. To quantify the relationship between the contact angle, pulse energy, and pulse repetition rate, a response surface model for Al 6061 is identified and used to find the optimal conditions of E=214 μJ, tp=10 ps, and fp=2427 Hz with a predicted maximum contact angle of 161°. A confirmation experiment produces a contact angle of 168°, in good agreement with the predicted value.

Angell, Dakota↗
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
DOE OSTI2020

Controlling $T_c$ through Band Structure and Correlation Engineering in Collapsed and Uncollapsed Phases of Iron Arsenides

Recent observations of selective emergence (suppression) of superconductivity in the uncollapsed (collapsed) tetragonal phase of LaFe 2 As 2 has rekindled interest in understanding what features of the band structure control the superconducting $T_c$. In this work, we show that the proximity of the narrow Fe-$d_{xy}$ state to the Fermi energy emerges as the primary factor. In the uncollapsed phase this state is at the Fermi energy, and is most strongly correlated and a source of enhanced scattering in both single and two particle channels. The resulting intense and broad low energy spin fluctuations suppress magnetic ordering and simultaneously provide glue for Cooper pair formation. In the collapsed tetragonal phase, the $d_{xy}$ state is driven far below the Fermi energy, which suppresses the low-energy scattering and blocks superconductivity. A similar source of broad spin excitation appears in uncollapsed and collapsed phases of CaFe 2 As 2 . This suggests controlling coherence provides a way to engineer $T_c$ in unconventional superconductors primarily mediated through spin fluctuations.

36 MATERIALS SCIENCE↗
NASA NTRS2024

Anisotropy of Density Fluctuations in the Solar Wind at 1 au

A well-known property of solar wind plasma turbulence is the observed anisotropy of the autocorrelations, or equivalently the spectra, of velocity and magnetic field fluctuations. Here we explore the related but apparently not well-studied issue of the anisotropy of plasma density fluctuations in the energy-containing and inertial ranges of solar wind turbulence. Using 10 yr (1998–2008) of in situ data from the Advanced Composition Explorer mission, we find that for all but the fastest wind category, the density correlation scale is slightly larger in directions quasi-parallel to the large-scale mean magnetic field as compared to quasi-perpendicular directions. The correlation scale in fast wind is consistent with isotropic. The anisotropy as a function of the level of correlation is also explored. We find at small correlation levels, i.e., at energy-containing scales and larger, the density fluctuations are close to isotropy for fast wind, and slightly favor more rapid decorrelation in perpendicular directions for slow and medium winds. At relatively smaller (inertial range) scales where the correlation values are larger, the sense of anisotropy is reversed in all speed ranges, implying a more "slablike" structure, especially prominent in the fast wind samples. We contrast this finding with published results on velocity and magnetic field correlations.

Interplanetary turbulence↗
DOE OSTI2021

Intrinsic correlations among characteristics of neutron-rich matter imposed by the unbound nature of pure neutron matter

The unbound nature of pure neutron matter (PNM) requires intrinsic correlations between the symmetric nuclear matter (SNM) EOS parameters (incompressibility K 0 , skewness J 0 and kurtosis I 0 ) and those (slope L, curvature K sym and skewness J sym ) characterizing the symmetry energy independent of any nuclear many-body theory. We investigate these intrinsic correlations and their applications in better constraining the poorly known high-density behavior of nuclear symmetry energy. Several novel correlations connecting the characteristics of SNM EOS with those of nuclear symmetry energy are found. In particular, at the lowest-order of approximations, the bulk parts of the slope L, curvature K sym and skewness J sym of the symmetry energy are found to be L ≈ K 0 /3, K sym ≈ LJ 0 /2K 0 and J sym ≈ I 0 L/3K 0 , respectively. High-order corrections to these simple relations can be written in terms of the small ratios of high-order EOS parameters. The resulting intrinsic correlations among some of the EOS parameters reproduce very nicely their relations predicted by various microscopic nuclear many-body theories and phenomenological models constrained by available data of terrestrial experiments and astrophysical observations in the literature. Here, the unbound nature of PNM is fundamental and the required intrinsic correlations among the EOS parameters characterizing both the SNM EOS and symmetry energy are universal. These intrinsic correlations provide a novel and model-independent tool not only for consistency checks but also for investigating the poorly known high-density properties of neutron-rich matter by using those with smaller uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

A Cross-correlation Study between IceCube Neutrino Events and the FERMI Unresolved Gamma-Ray Sky

With the coincident detections of electromagnetic radiation together with gravitational waves (GW170817) or neutrinos (TXS 0506+056), the new era of multimessenger astrophysics has begun. Of particular interest are the searches for correlation between the high-energy astrophysical neutrinos detected by the IceCube Observatory and gamma-ray photons detected by the Fermi Large Area Telescope (LAT). So far, only sources detected by the LAT have been considered in correlation with IceCube neutrinos, neglecting any emission from sources too faint to be resolved individually. Here we present the first cross-correlation analysis considering the unresolved gamma-ray background (UGRB) and IceCube events. We perform a thorough sensitivity study, and, given the lack of identified correlation, we place upper limits on the fraction of the observed neutrinos that would be produced in proton–proton or proton–$γ$ interactions from the population of sources contributing to the UGRB emission and dominating its spatial anisotropy (aka blazars). Our analysis suggests that, under the assumption that there is no intrinsic cutoff and/or hardening of the spectrum above Fermi-LAT energies, and that all gamma rays from the unresolved blazars dominating the UGRB fluctuation field are produced by neutral pions from $p–p$ ($p–γ$) interactions, up to 60% (30%) of such a population may contribute to the total neutrino events observed by IceCube. This translates into an O (1%) maximum contribution to the astrophysical high-energy neutrino flux observed by IceCube at 100 TeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantification of the Electrostatic Effect on Redox Potential by Positive Charges in a Catalyst Microenvironment

Charged functional groups in the secondary coordination sphere (SCS) of a heterogeneous nanoparticle or homogeneous electrocatalyst are of growing interest due to enhancements in reactivity that derive from specific interactions that stabilize substrate binding or charged intermediates. At the same time, accurate benchmarking of electrocatalyst systems most often depends on the development of linear free-energy scaling relationships. Furthermore, the thermodynamic axis in those kinetic–thermodynamic correlations is most often obtained by a direct electrochemical measurement of the catalyst redox potential and might be influenced by electrostatic effects of a charged SCS. In this report, we systematically probe positive charges in a SCS and their electrostatic contributions to the electrocatalyst redox potential. A series of 11 iron carbonyl clusters modified with charged and uncharged ligands was probed, and a linear correlation between the ν CO absorption band energy and electrochemical redox potentials is observed except where the SCS is positively charged.

14 SOLAR ENERGY↗
NASA NTRS2003

On the Computation of Space-Time Correlations by Large-Eddy Simulation

Numerical comparisons in decaying isotropic turbulence suggest that there exist discrepancies in time correlations evaluated by DNS and LES using eddy-viscosity-type SGS models. This is consistent with the previous observations in forced isotropic turbulence. Therefore, forcing is not the main cause of the discrepancies. Comparisons among different SGS models in the LES also indicate that the model choice affects the time correlations in the LES. The multi-scale LES method using the dynamic Smagorinsky model on the small scale equation is the most accurate of the all models, the classic Smagorinsky model is the least accurate and the dynamic Smagorinsky model and spectral eddy viscosity model give intermediate results with small differences. The generalized sweeping hypothesis implies that time correlations in decaying isotropic turbulence are mainly determined by the instantaneous energy spectra and sweeping velocities. The analysis based on the sweeping hypothesis explains the discrepancies in our numerical simulations: the LES overpredicts the decorrelation time scales because the sweeping velocities are smaller than the DNS values, and underpredicts the magnitudes of time correlations because the energy spectrum levels are lower than the DNS ones. Since the sweeping velocity is determined by the energy spectra, one concludes that an accurate prediction of the instantaneous energy spectra guarantees the accuracy of time correlations. An analytical expression of sound power spectra based on Lighthill's theory and the quasi-normal closure assumption suggests that the sound power spectra are sensitive to errors in time correlations. Small errors in time correlations can cause significant errors in the sound power spectra, which exhibit a sizable drop at moderate to high frequencies accompanied by a shift of the peaks to lower frequencies. Based on the above analysis, two possible ways to improve the acoustic power spectrum predictions can be considered. The first is to construct better SGS models to improve the LES accuracy for time correlations. The second is to remedy the temporal statistics of the Lighthill stress tensor in order to "recover" the contribution from the unresolved scales in LES to time correlations.

He, Guo-Wei↗
NASA NTRS1991

Compressibility effects on the growth and structure of homogeneous turbulent shear flow

Direct numerical simulations of compressible homogeneous turbulent shear flow are used to provide insight into compressibility effects on turbulence. The simulations show a reduction in the growth rate of the turbulence compared to the incompressible case. Examination of the turbulent kinetic energy budget shows that the reduced growth rate is due to an increase in the dissipation rate due to the divergence of the velocity and to the pressure-dilatation correlation which acts to transfer energy between internal energy and kinetic energy. The structure of the turbulence is also examined. Visualizations of the flowfields reveal the presence of eddy shocklets. These shock structures are important contributors to the increased dissipation of compressible turbulence. A mechanism for the generation of the shocks is suggested.

Blaisdell, G. A.↗
NASA NTRS2011

Bursty, Broadband Electromagnetic Waves Associated with Thin Current Layers and Turbulent Magnetosheath Reconnection

We investigate observations of intense bursts of electromagnetic wave energy in association with the thin current layers of turbulent magnetosheath reconnection. These observed emissions form two distinct types: (i) broadband emissions that extend continuously to lOs of Hertz; and (ii) structured bursts of emitted energy that occur above 80-Hz, often displaying features reminiscent of absorption bands and are observed at local minima in the magnetic field. We present detailed analyses of these intense bursts of electromagnetic energy and quantify their proximity to X- and O-nulls, as well as their correlation to the amount of magnetic energy converted by the process of magnetic reconnection.

Adrian, M. L.↗