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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 127 records · Page 7
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What Do We Know About the Reconnection Electric Field?

The reconnection electric field is at the core of the reconnection process. Its magnitude is directly related to the effectiveness of the magnetic flux, energy, and mass transport in general and across magnetic boundaries. The reconnection electric field has hence been the focus of intense research, fueled by the Magnetospheric Multiscale mission (MMS) and concurrent theory and modeling. In this presentation, we review the present state of knowledge pertaining to the reconnection electric fields and its plasma physical underpinnings. We will take a close look at reconnection in symmetric and asymmetric systems, and how they are related. The presentation will further relate relevant theory and modeling results to the ground truth provided by MMS observations, and how observations have driven theory and vice-versa. After summing up the current state of knowledge, we will identify a set of open questions, which call for future scientific investigations.

Michael Hesse↗
NASA NTRS1980

Helicopter theory

A comprehensive presentation is made of the engineering analysis methods used in the design, development and evaluation of helicopters. After an introduction covering the fundamentals of helicopter rotors, configuration and operation, rotary wing history, and the analytical notation used in the text, the following topics are discussed: (1) vertical flight, including momentum, blade element and vortex theories, induced power, vertical drag and ground effect; (2) forward flight, including in addition to momentum and vortex theory for this mode such phenomena as rotor flapping and its higher harmonics, tip loss and root cutout, compressibility and pitch-flap coupling; (3) hover and forward flight performance assessment; (4) helicopter rotor design; (5) rotary wing aerodynamics; (6) rotary wing structural dynamics, including flutter, flap-lag dynamics ground resonance and vibration and loads; (7) helicopter aeroelasticity; (8) stability and control (flying qualities); (9) stall; and (10) noise.

Johnson, W.↗
DOE OSTI2022

First-principles study of L -shell iron and chromium opacity at stellar interior temperatures

Recently developed free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter has been applied for studying L-shell opacity of iron and chromium at T = 182 eV. We use Mermin–Kohn–Sham density functional theory with a ground-state and a fully temperature-dependent generalized gradient approximation exchange-correlation (XC) functionals. It is demonstrated that the role of XC at such a high-T is negligible due to the total free-energy of interacting system being dominated by the noninteracting free-energy term in agreement with estimations for the homogeneous electron gas. Furthermore, our DFT predictions are compared to the radiative emissivity and opacity of dense plasmas model, to the real-space Greens function method, and to experimental measurements. Good agreement is found between all three theoretical methods, and in the bound–continuum region for Cr when compared to the experiment, while the discrepancy between direct DFT calculations and the experiment for Fe remains essentially the same as for plasma-physics models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Topological band gap in intercalated epitaxial graphene

The study of functional manipulation of graphene is a critical subject, both for fundamental research and practical applications. In this study, we present that the intercalation of 5d transition metals into epitaxial graphene on SiC is a promising strategy for the realization of topologically nontrivial phases with a finite band gap in graphene. Employing first-principles calculations, grounded in density functional theory, we demonstrate that Re- and Ta-intercalated graphene evolve into two-dimensional topological insulators. These exhibit linear Dirac cones and quadratic bands with topological band gaps, respectively. The emergence of these topological states is attributed to the strong spin–orbit coupling strength of the intercalants. We show that the corresponding topological edge states persist within the finite bulk band gap, aligning with the bulk-boundary correspondence. Furthermore, we explore the spin splitting of the band structure, brought about by the inversion symmetry breaking and the spin–orbit coupling. Finally, our study underscores that the intercalation of graphene is an effective and a feasible approach for manipulating the band gap and the topological nature of graphene. Such intercalated graphene systems hold potential utility for spintronics and low-dimensional quantum device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simultaneous Optimization of Nuclear–Electronic Orbitals

Accurate modeling of important nuclear quantum effects, such as nuclear delocalization, zero-point energy, and tunneling, as well as non-Born-Oppenheimer effects, requires treatment of both nuclei and electrons quantum mechanically. The nuclear–electronic orbital (NEO) method provides an elegant framework to treat specified nuclei, typically protons, on the same level as the electrons. In conventional electronic structure theory, finding a converged ground state can be a computationally demanding task; converging NEO wavefunctions, due to their coupled electronic and nuclear nature, is even more demanding. Herein, we present an efficient simultaneous optimization method that uses the direct inversion in the iterative subspace method to simultaneously converge wavefunctions for both the electrons and quantum nuclei. In conclusion, benchmark studies show that the simultaneous optimization method can significantly reduce the computational cost compared to the conventional stepwise method for optimizing NEO wavefunctions for multicomponent systems.

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

Nature of molybdenum carbide surfaces for catalytic hydrogen dissociation using machine-learned potentials: an ensemble-averaged perspective

Molybdenum carbides with an electronic structure similar to noble metals have gained attention as a promising low-cost catalyst for biomass valorization and the hydrogen evolution reaction. However, our fundamental understanding of the catalyst surface and how different phases of these catalysts behave at varying reaction conditions is limited to ground state density functional theory calculations as ab initio molecular dynamics (AIMD) is computationally prohibitive at relevant length and time scales. Here, in this work, we train a multi-atomic cluster expansion (MACE) machine-learned interatomic potentials (MLIP) to study hydrogen dissociation and dynamics over Mo, δ-MoC, α-Mo 2 C, and β-Mo 2 C surfaces at varying temperatures and hydrogen partial pressures. Our simulations identify unique and different molecular and atomic hydrogen adsorption sites on different surfaces that do not depend on the temperature. At low hydrogen pressures, the surface coverage is monolayer, which transitions to two-layer adsorption at higher pressures. We find that atomic hydrogen diffusion and recombinations are preferred over molybdenum atom hollow sites, while the diffusion over carbon-terminated facets was negligible, signifying particularly strong C–H interactions. In contrast, molecular hydrogen adsorption occurs mostly atop Mo or the bridging sites. At a comparable hydrogen loading, β-Mo 2 C (001) is the most active surface for hydrogen dissociation reaction. This work provides insights into the dynamic nature of the hydrogen dissociation chemistry and the diversity of hydrogen adsorption sites on molybdenum carbides.

08 HYDROGEN↗
DOE OSTI2020

Excited state charge distribution and bond expansion of ferrous complexes observed with femtosecond valence-to-core x-ray emission spectroscopy

Valence-to-core x-ray emission spectroscopy (VtC XES) combines the sample flexibility and element specificity of hard x-rays with the chemical environment sensitivity of valence spectroscopy. Here, we extend this technique to study geometric and electronic structural changes induced by photoexcitation in the femtosecond time domain via laser-pump, x-ray probe experiments using an x-ray free electron laser. The results of time-resolved VtC XES on a series of ferrous complexes [Fe(CN) 2n (2, 2'-bipyridine) 3-n ] -2n+2 , n = 1, 2, 3, are presented. Comparisons of spectra obtained from ground state density functional theory calculations reveal signatures of excited state bond length and oxidation state changes. An oxidation state change associated with a metal-to-ligand charge transfer state with a lifetime of less than 100 fs is observed, as well as bond length changes associated with metal-centered excited states with lifetimes of 13 ps and 250 ps.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Toward scalable quantum computations of atomic nuclei

We solve the nuclear two-body and three-body bound states via quantum simulations of pionless effective field theory on a lattice in position space. While the employed lattice remains small, the usage of local Hamiltonians including two- and three-body forces ensures that the number of Pauli terms scales linearly with increasing numbers of lattice sites. We use an adaptive ansatz grown from unitary coupled cluster theory to parametrize the ground states of the deuteron and 3 He, compute their corresponding energies, and analyze the scaling of the required computational resources. Our quantum simulations reproduce exact benchmarks for 2 H and 3 He within 100 keV, requiring at most 30 layers in the ansatz and thus resulting in modest circuit depths. Additionally, we find the number of shots required to reach a given precision scales linearly in the lattice size and more mildly in the system size. Furthermore, based on the agreement with exact benchmarks and mild scaling, we conclude that this can be an efficient, scalable approach for quantum computations of nuclear ground states, particularly to prepare initial states for quantum phase estimation or other filtering algorithms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Electron thermalization and relaxation in laser-heated nickel by few-femtosecond core-level transient absorption spectroscopy

Direct measurements of photoexcited carrier dynamics in nickel are made using few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy at the nickel M 2,3 edge. It is observed that the core-level absorption line shape of photoexcited nickel can be described by a Gaussian broadening (σ) and a red shift (ω s ) of the ground-state absorption spectrum. Theory predicts and the experimental results verify that after initial rapid carrier thermalization, the electron temperature increase (ΔT ) is linearly proportional to the Gaussian broadening factor σ, providing quantitative real-time tracking of the relaxation of the electron temperature. Measurements reveal an electron cooling time for 50 nm thick polycrystalline nickel films of 640 ± 80 fs. With hot thermalized carriers, the spectral red shift exhibits a power-law relationship with the change in electron temperature of ω s ∝ ΔT 1.5 . Rapid electron thermalization via carrier-carrier scattering accompanies and follows the nominal 4-fs photoexcitation pulse until the carriers reach a quasithermal equilibrium. Entwined with a <6 fs instrument response function, carrier thermalization times ranging from 34 fs to 13 fs are estimated from experimental data acquired at different pump fluences and it is observed that the electron thermalization time decreases with increasing pump fluence. Here, the study provides an initial example of measuring electron temperature and thermalization in metals in real time with XUV light, and it lays a foundation for further investigation of photoinduced phase transitions and carrier transport in metals with core-level absorption spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Intrinsic thermal conductivity of ZrC from low to ultrahigh temperatures: A critical revisit

Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. Here, in this work, we predict the thermal conductivity (κ) of ZrC including electronic and phonon contributions from 300 to 3500 K, by including high-order phonon scattering; lattice expansion; temperature-dependent (TD) second-, third-, and fourth-order force constants (2FC, 3FC, and 4FC); and interband phonon conduction by using first principles. For the phonon transport, we find that four-phonon scattering (4ph) significantly reduces the phonon thermal conductivity (κ ph ), by as much as ~75% at 3500 K. After including 4ph scattering and all other factors, κ ph shows a ~T –1.5 rather than ~T –1 dependence. TD 2FC decreases three-phonon scattering rates but increases 4ph rates by decreasing and increasing the scattering phase spaces, respectively. For 4ph phase space, the TD 2FC flattens phonon bands, and allows more redistribution-4ph processes (1 + 2 → 3 + 4) to happen. The combination effect of TD 2FC and TD 4FC reduces 4ph rates of acoustic modes but increases those of optical modes. The TD 3FC and 4FC decrease the phonon scattering cross section and increase the κ ph significantly (by 52% at 3500 K). The contribution from interband (Wigner) phonon conduction is small, even at ultrahigh temperatures. For electronic thermal transport, we find that it is sensitive to and can be changed by 20% by the TD lattice constants. The Lorenz number varies from 1.6 to 3.3 × 10 –8 WΩK –2 at different temperatures. The theoretical prediction in the literature overpredicts κph (e.g., ~28%) and underpredicts the κ el (e.g., ~38%), resulting in an overall underprediction of κ (~26% at 1500 K). The impacts of grain size and defects are found to be strong, leading to the lower observed thermal conductivity in experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

First-principles electron-phonon interactions and polarons in the parent cuprate La 2 CuO 4

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ( e -ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e -ph interactions and polarons in a prototypical parent (undoped) cuprate, La 2 CuO 4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e -ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e -ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e -ph coupling, exhibit broad quasiparticle peaks with a small spectral weight ( Z ≈ 0.25 ) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e -ph coupling distribution function not explained by existing models. These results show that the universal strong e -ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin. Published by the American Physical Society 2025

Chang, Benjamin K. (ORCID:0000000313049324)↗
NASA NTRS1972

Extragalactic cosmic rays.

A detailed analysis is given of the possibility that a large part of the primary cosmic-ray flux is of extragalactic origin. The problems encountered in theories of galactic cosmic rays are first critically discussed. The objections that have previously been raised to extragalactic theories, particularly on energetic grounds, are then examined. The general problem of the propagation of cosmic rays which are ejected from galactic nuclei or in galactic winds to fill clusters and superclusters is dealt with next. Attention is also given to the limits which are set on the presence of extragalactic cosmic rays by observations of high-energy electrons and background X-rays and gamma rays, or the heating of a hypothetical intergalactic gas. Observable effects of cosmic rays between galaxies are studied, and the possible sources of the local cosmic-ray protons in the extragalactic model are considered.

Brecher, K.↗
NASA NTRS1973

Convection effects on Skylab experiments M551, M552, and M553, phase C report

This report described an analysis of Skylab Experiments M551 (Metals Melting), M552 (Exothermic Brazing), and M553 (Sphere Forming). The primary objective is the study of convection in the molten metals and their attendant solidification theory. Particular attention is given to clarifying the effects of reduced gravity on molten metal flow and solidification. Based on an analysis of physical forces and solidification theory expected for ground-based and Skylab processing, low-g variations were predicted for each experiment. A comparison was then made with the Skylab results available to date. Both metallurgical analyses of other investigators and movies of ground-based and Skylab samples were utilized. Several low-g variations in Skylab processed materials were successfully predicted based on expected variations in physical forces and fluid convection. The same analysis also successfully predicted several features in the Skylab-processed materials which were identical to terrestrially-processed materials. These results are summarized in the conclusion section for each experiment.

Bourgeois, S. V.↗
NASA NTRS1981

Infrared radiative transfer through a regular array of cuboidal clouds

Infrared radiative transfer through a regular array of cuboidal clouds is studied and the interaction of the sides of the clouds with each other and the ground is considered. The theory is developed for black clouds and is extended to scattering clouds using a variable azimuth two-stream approximation. It is shown that geometrical considerations often dominate over the microphysical aspects of radiative transfer through the clouds. For example, the difference in simulated 10 micron brightness temperature between black isothermal cubic clouds and cubic clouds of optical depth 10, is less than 2 deg for zenith angles less than 50 deg for all cloud fractions when viewed parallel to the array. The results show that serious errors are made in flux and cooling rate computations if broken clouds are modeled as planiform. Radiances computed by the usual practice of area-weighting cloudy and clear sky radiances are in error by 2 to 8 K in brightness temperature for cubic clouds over a wide range of cloud fractions and zenith angles. It is also shown that the lapse rate does not markedly affect the exiting radiances for cuboidal clouds of unit aspect ratio and optical depth 10.

HARSHVARDHAN↗
NASA NTRS1987

Remote sensing of Earth terrain

Earth terrain covers were modeled as random media characterized by different dielectric constants and correlation functions. In order to model sea ice with brine inclusions and vegetation with row structures, the random medium is assumed to be anisotropic. A three layer model is used to simulate a vegetation field or a snow covered ice field with the top layer being snow or leaves, the middle layer being ice or trunks, and the bottom layer being sea water or ground. The strong fluctuation theory with the distorted Born approximation is applied to the solution of the radar backscattering coefficients.

Kong, Jin AU↗
NASA NTRS1988

Flight research and testing

Flight research and testing form a critical link in the aeronautic R and D chain. Brilliant concepts, elegant theories, and even sophisticated ground tests of flight vehicles are not sufficient to prove beyond doubt that an unproven aeronautical concept will actually perform as predicted. Flight research and testing provide the ultimate proof that an idea or concept performs as expected. Ever since the Wright brothers, flight research and testing have been the crucible in which aeronautical concepts have advanced and been proven to the point that engineers and companies have been willing to stake their future to produce and design new aircraft. This is still true today, as shown by the development of the experimental X-30 aerospace plane. The Dryden Flight Research Center (Ames-Dryden) continues to be involved in a number of flight research programs that require understanding and characterization of the total airplane in all the aeronautical disciplines, for example the X-29. Other programs such as the F-14 variable-sweep transition flight experiment have focused on a single concept or discipline. Ames-Dryden also continues to conduct flight and ground based experiments to improve and expand the ability to test and evaluate advanced aeronautical concepts. A review of significant aeronautical flight research programs and experiments is presented to illustrate both the progress made and the challenges to come.

Putnam, Terrill W.↗
NASA NTRS1989

Flight research and testing

Flight research and testing form a critical link in the aeronautic research and development chain. Brilliant concepts, elegant theories, and even sophisticated ground tests of flight vehicles are not sufficient to prove beyond a doubt that an unproven aeronautical concept will actually perform as predicted. Flight research and testing provide the ultimate proof that an idea or concept performs as expected. Ever since the Wright brothers, flight research and testing were the crucible in which aeronautical concepts were advanced and proven to the point that engineers and companies are willing to stake their future to produce and design aircraft. This is still true today, as shown by the development of the experimental X-30 aerospace plane. The Dryden Flight Research Center (Ames-Dryden) continues to be involved in a number of flight research programs that require understanding and characterization of the total airplane in all the aeronautical disciplines, for example the X-29. Other programs such as the F-14 variable-sweep transition flight experiment have focused on a single concept or discipline. Ames-Dryden also continues to conduct flight and ground based experiments to improve and expand the ability to test and evaluate advanced aeronautical concepts. A review of significant aeronautical flight research programs and experiments is presented to illustrate both the progress being made and the challenges to come.

Putnam, Terrill W.↗
NASA NTRS1992

The Orbiter Experiments (OEX) Program

The objective of the Orbiter Experiments (OEX) program is to obtain research quality flight data for the augmentation and advancement of space transportation technologies. This includes the validation and advancement of analytical theories and of ground-test methods and techniques. The following topics are discussed: aerothermodynamic design tool development and validation; the freestream environment; trajectory reconstruction; atmospheric reconstruction; the Shuttle Entry Air Data System (SEADS); the Shuttle Upper Atmosphere Mass Spectrometer (SUMS); and aerodynamic forces and moments. The discussion is presented in vugraph form.

Throckmorton, David A.↗