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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Competing polar phases in 2D ferroelectric transition metal thio- and selenophosphates

The aim of this Perspective is to provide an in-depth discussion of a certain class of 2D ferroelectrics that feature a van der Waals gap where more than one polar phase can exist energetically close to the ground state. Polar phases of interest can include different ferroelectric, antiferroelectric, and paraelectric phases, which can be transformed into each other through external stimuli, offering unprecedented control over polar material properties. With this level of control, important size limitations and integration problems can be overcome, and material platforms with tunable polar properties for multi-functional devices and sensors can be developed for the next generation of information and energy technologies. We highlight the co-existence of polar properties that have been found on local scales using advanced local characterization techniques as well as methods to control polar properties in transition metal thio-/selenophosphates. In conclusion, we give an overview of future challenges and opportunities in this emerging field of energetically close polar phases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2025

PSE-Based Aerodynamic Flow Transition Prediction Using Automated Unstructured CFD Integration

Accurate, robust, and efficient prediction of transition in viscous flows is a significant challenge in computational fluid dynamics. We present a coupled, high-fidelity, iterative approach that leverages the FUN3D flow solver and the LASTRAC stability code to predict transition in low-disturbance environments, initiated by the linear growth of boundary-layer instability modes. Our method integrates the ability of FUN3D to compute mixed laminar-transitional-turbulent mean flows via transition-sensitized Reynolds-Averaged Navier-Stokes equations with the ability of LASTRAC to perform linear stability analysis, all within an automated framework that requires no intermediate user involvement. Unlike conventional frameworks that rely on classical stability theory or reduced-order metamodels, our approach employs the parabolized stability equations to provide more accurate and reliable estimates of disturbance growth for multiple instability mechanisms, including Tollmien-Schlichting, Kelvin-Helmholtz, and crossflow modes. By accounting for the effects of mean-flow nonparallelism as well as the surface curvature, this approach lays the foundation for improved N-factor correlations for transition onset prediction in a broad class of flows. We apply this method to three distinct flow configurations: 1) flow over a zero-pressure-gradient flat plate, 2) the NLF-0416 airfoil with both natural and separation-induced transitions, and 3) a 6:1 prolate spheroid, where transition is primarily driven by crossflow instability. For the two-dimensional cases, a formulated intermittency distribution is used to model the transition zone in between the laminar and fully turbulent flows. The results include comparisons with experimental measurements, similar numerical approaches, and transport-equations-based models, demonstrating good agreement in surface pressure coefficients, transition onset locations, and skin-friction coefficients for all three configurations. Besides contributing a couple of new insights into boundary-layer transition in these canonical cases, this study provides a powerful tool for transition modeling in both research and design applications in aerodynamics.

Transition Prediction↗
NASA NTRS2008

Near-infrared Variability in the 2MASS Calibration Fields: A Search for Planetary Transit Candidates

The Two Micron All Sky Survey (2MASS) photometric calibration observations cover approximately 6 square degrees on the sky in 35 'calibration fields,' each sampled in nominal photometric conditions between 562 and 3692 times during the 4 years of the 2MASS mission. We compile a catalog of variables from the calibration observations to search for M dwarfs transited by extrasolar planets. We present our methods for measuring periodic and nonperiodic flux variability. From 7554 sources with apparent K(sub s) magnitudes between 5.6 and 16.1, we identify 247 variables, including extragalactic variables and 23 periodic variables. We have discovered three M dwarf eclipsing systems, including two candidates for transiting extrasolar planets.

statistical methods↗
DOE OSTI2026

Joint Optimization of Multimodal Transit Frequency and Shared Autonomous Vehicle Fleet Size with Hybrid Metaheuristic and Nonlinear Programming

Shared autonomous vehicles (SAVs) bring competition to traditional transit services but redesigning multimodal transit network can utilize SAVs as feeders to enhance service efficiency and coverage. This paper presents an optimization framework for the joint multimodal transit frequency and SAV fleet size problem, a variant of the transit network frequency setting problem. The objective is to maximize total transit ridership (including SAV-fed trips and subtracting boarding rejections) across multiple time periods under budget constraints, considering endogenous mode choice (transit, point-to-point SAVs, driving) and route selection, while allowing for strategic route removal by setting frequencies to zero. Due to the problem’s non-linear, non-convex nature and the computational challenges of large-scale networks, we develop a hybrid solution approach that combines a metaheuristic approach (particle swarm optimization) with nonlinear programming for local solution refinement. To ensure computational tractability, the framework integrates analytical approximation models for SAV waiting times based on fleet utilization, multimodal network assignment for route choice, and multinomial logit mode choice behavior, bypassing the need for computationally intensive simulations within the main optimization loop. Applied to the Chicago metropolitan area’s multimodal network, our method illustrates a 33.3% increase in transit ridership through optimized transit route frequencies and SAV integration, particularly enhancing off-peak service accessibility and strategically reallocating resources.

Ng, Max↗
NASA NTRS1980

A new asymptotic method for jump phenomena

Physical phenomena involving rapid and sudden transitions, such as snap buckling of elastic shells, explosions, and earthquakes, are characterized mathematically as a small disturbance causing a large-amplitude response. Because of this, standard asymptotic and perturbation methods are ill-suited to these problems. In the present paper, a new method of analyzing jump phenomena is proposed. The principal feature of the method is the representation of the response in terms of rational functions. For illustration, the method is applied to the snap buckling of an elastic arch and to a simple combustion problem.

Reiss, E. L.↗
NASA NTRS1997

Isolated Roughness Induced Boundary-Layer Transition: Shuttle Orbiter Ground Tests and Flight Experience

Recent Orbiter wind tunnel data and flight data have been used to evaluate boundary-layer transition induced by discrete-roughness elements on the Orbiter windward surface. Orbiter flow field calculations have been used to compute transition parameters and disturbance parameters for correlating the results and comparing the trends. Existing transition correlations have been modified and applied to the Orbiter. These correlations provide a means to predict transition on the Orbiter given a known isolated roughness element. Furthermore, these data and data reduction methods provide information and guidance for the prediction of transition due to &screte-roughness elements on future winged reentry vehicles.

Bouslog, Stanley A.↗
DOE OSTI2025

Level structure of light neutron-rich La isotopes beyond the 𝑁 = 82 shell closure

Here, the high spin excited states of Lanthanum isotopes 140–143 La, above the 𝑁 = 82 closed shell, were populated in fission reactions. The prompt 𝛾-ray transitions were measured using two complementary methods: (a) in coincidence with the isotopically identified fragments produced in the fission of the 238 U + 9 Be system using the Variable Mode Spectrometer (VAMOS++) and the Advanced Gamma Tracking Array (AGATA) spectrometer, and (b) high statistics threefold 𝛾−𝛾−𝛾 and fourfold 𝛾−𝛾−𝛾−𝛾 coincidence data from the spontaneous fission of 252 Cf using the Gammasphere. This work reports the first identification of a pair of parity doublet structures in 143 La and the new high spin level structure in 140–142 La from prompt 𝛾-ray spectroscopy. The level structures are interpreted in terms of the systematics of neighboring odd-𝑍 nuclei above the 𝑍 = 50 shell closure and large-scale shell model calculations. The present results indicate the presence of stable octupole deformation in 143 La. The excitation energy pattern and their comparison with neighboring isotones, moving away from the 𝑁 = 82 closed shell, point towards a transition from single-particle structures to an alternating parity rotational band structure in the La isotopic chain.

Navin, A. [Centre National de la Recherche Scienti↗
NASA NTRS1986

Differential excitation cross section of atomic oxygen by electron impact - (3P-1D transition)

Results of an electron impact experiment in which a crossed-beam method was used to determine the differential excitation cross sections of atomic oxygen (3P-1D transition) are reported. The measurements cover energies of 7, 10, 15, 20, and 30 eV, with the angular range varying from 30 to 150 deg in 15-deg increments. The results are consistent, both in shape and in magnitude, with theoretical predictions, providing a direct confirmation of the theoretical total excitation cross sections of O(1D) state. Details of the experimental equipment and procedure are given.

Shyn, T. W.↗
DOE OSTI2025

Determination of nuclear charge radius by extreme-ultraviolet spectroscopy of Na-like ions

We report on a method for determining the absolute nuclear charge radius of high-𝑍 elements using extreme-ultraviolet spectroscopy of highly charged Na-like ions in tandem with highly accurate atomic structure calculations of transition energy differences. The application of this method has reduced the nuclear charge radius uncertainty of 191 Ir by a factor of 8 from the currently accepted literature value, with a recently reported charge radius of 5.435(12) fm. The result reduces the charge radius uncertainty along the full Ir isotopic chain when combined with prior optical isotope shift measurements. The technique utilizes only a few million ions stored in an ion trap, which should apply to measurements with small quantities of radioactive nuclei.

Atom & ion trapping & guiding↗
NASA NTRS1994

Parabolized stability equations

The parabolized stability equations (PSE) are a new approach to analyze the streamwise evolution of single or interacting Fourier modes in weakly nonparallel flows such as boundary layers. The concept rests on the decomposition of every mode into a slowly varying amplitude function and a wave function with slowly varying wave number. The neglect of the small second derivatives of the slowly varying functions with respect to the streamwise variable leads to an initial boundary-value problem that can be solved by numerical marching procedures. The PSE approach is valid in convectively unstable flows. The equations for a single mode are closely related to those of the traditional eigenvalue problems for linear stability analysis. However, the PSE approach does not exploit the homogeneity of the problem and, therefore, can be utilized to analyze forced modes and the nonlinear growth and interaction of an initial disturbance field. In contrast to the traditional patching of local solutions, the PSE provide the spatial evolution of modes with proper account for their history. The PSE approach allows studies of secondary instabilities without the constraints of the Floquet analysis and reproduces the established experimental, theoretical, and computational benchmark results on transition up to the breakdown stage. The method matches or exceeds the demonstrated capabilities of current spatial Navier-Stokes solvers at a small fraction of their computational cost. Recent applications include studies on localized or distributed receptivity and prediction of transition in model environments for realistic engineering problems. This report describes the basis, intricacies, and some applications of the PSE methodology.

Herbert, Thorwald↗
DOE OSTI2024

Coercivity enhancement in hematite/permalloy heterostructures across the Morin transition

Interfacial effects between antiferromagnetic (AFM) and ferromagnetic (FM) materials have long been a center of magnetism studies. Aside from the exchange bias occurring at the AFM/FM interface, controlling the coercivity is another significant topic in magnetic recordings. The coercivity of FM materials is often determined through varying grain size, alloy composition, density of defects, etc., which is set during material growth and offers limited room for modification after growth. Hematite (α - Fe 2 O 3 ) is an AFM material that undergoes a temperature-controlled spin-flip transition, the so-called Morin transition. This transition gives an extra degree of freedom making hematite an intriguing component to study the exchange coupling when interfaced with an FM material. Here, in this work, changes in the magnetic properties of soft magnetic permalloy (Ni 81 Fe 19 , or Py) thin films grown on hematite were studied across the Morin transition. Surprisingly, these samples showed a remarkable change in coercivity during the Morin transition. We attribute this effect to the magnetic domain mixture of hematite during the Morin transition. Our findings present a novel method of controlling the coercivity of plain ferromagnetic thin films.

Antiferromagnet↗
NASA NTRS1991

Energetics of gas-surface interactions in transitional flows at entry velocities

The direct simulation Monte Carlo (DSMC) method has been used to calculate the molecular velocity and energy distributions of molecules striking a surface after traversing a shock layer in hypersonic transitional flow. The calculations were performed for a 1.6-m-diameter sphere at a nominal velocity for re-entry of 7.5 km/s over an altitude range of 130 to 90 km. Real gas effects and chemical reactions were included in the DSMC simulations. Results are presented for these conditions and the need for gas-surface interaction experiments is discussed.

Wilmoth, R. G.↗
NASA NTRS2020

TOI 564 b and TOI 905 b: Grazing and Fully Transiting Hot Jupiters Discovered by TESS

We report the discovery and confirmation of two new hot Jupiters discovered by the Transiting Exoplanet Survey Satellite(TESS): TOI 564 b and TOI 905 b. The transits of these two planets were initially observed by TESS with orbital periods of 1.651 and 3.739 days, respectively. We conducted follow-up observations of each system from the ground, including photometry in multiple filters, speckle interferometry, and radial velocity measurements. For TOI 564 b, our global fitting revealed a classical hot Jupiter with a mass of-+1.4630.0960.10MJand a radius of-+1.020.290.71RJ. Also a classical hot Jupiter, TOI 905 b has a mass of-+0.6670.0410.042MJand radius of-+1.1710.0510.053RJ. Both planets orbit Sun-like, moderately bright, mid-G dwarf stars with V11. While TOI 905 b fully transits its star, we found that TOI 564 b has a very high transit impact parameter of-+0.9940.0490.083, making it one of only∼20 known systems to exhibit a grazing transit and one of the brightest host stars among them. Therefore, TOI 564 b is one of the most attractive systems to search for additional nontransiting, smaller planets by exploiting the sensitivity of grazing transits to small changes in inclination and transit duration over a timescale of several years.

Exoplanet astronomy↗
NASA NTRS2012

Evaluating Suit Fit Using Performance Degradation

The Mark III planetary technology demonstrator space suit can be tailored to an individual by swapping the modular components of the suit, such as the arms, legs, and gloves, as well as adding or removing sizing inserts in key areas. A method was sought to identify the transition from an ideal suit fit to a bad fit and how to quantify this breakdown using a metric of mobility-based human performance data. To this end, the degradation of the range of motion of the elbow and wrist of the suit as a function of suit sizing modifications was investigated to attempt to improve suit fit. The sizing range tested spanned optimal and poor fit and was adjusted incrementally in order to compare each joint angle across five different sizing configurations. Suited range of motion data were collected using a motion capture system for nine isolated and functional tasks utilizing the elbow and wrist joints. A total of four subjects were tested with motions involving both arms simultaneously as well as the right arm by itself. Findings indicated that no single joint drives the performance of the arm as a function of suit size; instead it is based on the interaction of multiple joints along a limb. To determine a size adjustment range where an individual can operate the suit at an acceptable level, a performance detriment limit was set. This user-selected limit reveals the task-dependent tolerance of the suit fit around optimal size. For example, the isolated joint motion indicated that the suit can deviate from optimal by as little as -0.6 in to -2.6 in before experiencing a 10% performance drop in the wrist or elbow joint. The study identified a preliminary method to quantify the impact of size on performance and developed a new way to gauge tolerances around optimal size.

Margerum, Sarah E.↗
NASA NTRS1993

Antenna pattern control using impedance surfaces

A hybrid numerical technique is developed for electrically large pyramidal horn antennas radiating in free space. A stepped-waveguide method is used to analyze the interior surfaces of the horn transition. The Electric Field Integral Equation (EFIE) is employed on the outer surfaces of the pyramidal horn including the radiating aperture. Meanwhile, the Magnetic Field Integral Equation (MFIE) is used on the aperture to relate the aperture fields and those in the horn transition. The resultant hybrid field integral equation (HFIE) is solved numerically by the method of moments. This formulation is both accurate and numerically stable so that high-gain microwave pyramidal horns can be analyzed rigorously. Far-field radiation patterns, both computed and measured, are presented for three electrically-large x-band horn antennas. The comparisons demonstrate that this method is accurate enough to predict the fine pattern structure at wide angles and in the back region. Computed far-field patterns and aperture field distribution of two smaller x-band horns are also presented along with a discussion on the validity of the approximate aperture field distributions routinely used in the analysis and design of pyramidal horns.

Balanis, Constantine A.↗
DOE OSTI2026

Pressure-dependent kinetics of cyclopentene consumption

Recent experiments have uncovered deficiencies in the ability of current kinetic models for cyclopentane combustion to predict species profiles as a function of O2 concentration. One likely source of these discrepancies flows from the limited availability of relevant kinetic data for key functionalized intermediates, requiring the use of distant analogies to estimate their rates. This work fills this gap for cyclopentene, the most prominent C5 intermediate in low-temperature cyclopentane combustion. Ab initio transition-state-theory based master equation methods are used to calculate pressure-dependent rate constants across four potential energy surfaces (C5H8 + OH, C5H8 + HO2, C5H7, and C5H7 + O2). Potential energy surfaces are characterized at the CCSD(T)-F12/cc-pVDZ-F12//revDSD-PBEP86-D3BJ/def2-TZVPP level of theory. Pressure-dependent rate constants and branching fractions are determined via 1D master equation calculations. The results are used to analyze the competition for radicals between cyclopentene and cyclopentane in the intermediate temperature region, and to identify the dominant pathways flowing from these initiation channels. On the OH initiation surface, we find good agreement with recently published experimental rate constants at high temperature, and we elucidate the complex temperature dependence below 800 K, where 𝜋𝜋 addition becomes prominent. On the HO2 initiation surface, we find an interesting alternative route to bicyclic ether formation via well-skipping over the HO2 adduct well. On the cyclopentenyl radical surface, the major product is cyclopentadiene plus H. On the cyclopentenyl + O2 surface, we find that resonance stabilization largely prevents the allylic radical from undergoing oxidation, whereas the alkylic radical has a somewhat elevated propensity for oxidation pathways relative to cyclopentyl.

ab initio calculations↗
DOE OSTI2026

Multi-Spectroscopic Determination of Exchange Coupling, Zero-Field Splitting, and g-Matrices in Radical-Bridged Dinuclear Fe(III) Complexes

When the energy gap, Δ, between the lowest-lying spin manifolds within a spin-exchange coupled molecule approaches Δ/k B ≈ 300 K, the traditional temperature-dependence (T < 400 K) of the molar magnetic susceptibility is not always a reliable way to obtain a good estimate of intramolecular exchange couplings. We develop a spectroscopic approach capable of accurately parametrizing complex magnetic Hamiltonians by exploiting the separation of the anisotropy and exchange energy scales in strongly coupled magnetic molecules. Specifically, we combine inelastic neutron scattering, high-frequency electron paramagnetic resonance, far-infrared magneto-spectroscopy and magnetometry, and obtain detailed information about the magnetic properties of a series of diiron complexes derived from [[Fe(cth)] 2 (dxbq)] 3+ (H 2 dxbq: 2,5-dihydroxy-1,4-benzoquinone (x = h) or 3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone (x = c), cth: 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane). Well-isolated S = 9/2 ground states emerge due to strong direct antiferromagnetic exchange between the Fe 3+ centers (S = 5/2) and the radical bridging benzoquinone ligand (S = 1/2). The specific sensitivities and transition selection rules of the applied methods allow us to determine the parameters of the microscopic Hamiltonian including exchange coupling, fourth-order Stevens operators and g-factors. Our methodology is directly portable to other strongly coupled molecular compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗