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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Boundary Layer Transition on Slender Cones in Conventional and Low Disturbance Mach 6 Wind Tunnels

An experimental investigation was conducted on a 5-degree half-angle cone and a 5-degree half-angle flared cone in a conventional Mach 6 wind tunnel to examine the effects of facility noise on boundary layer transition. The influence of tunnel noise was inferred by comparing transition onset locations determined from the present test to that previously obtained in a Mach 6 low disturbance quiet tunnel. Together, the two sets of experiments are believed to represent the first direct comparison of transition onset between a conventional and a low disturbance wind tunnel using a common test model and transition detection technique. In the present conventional hypersonic tunnel experiment, separate measurements of heat transfer and adiabatic wall temperatures were obtained on the conical models at small angles of attack over a range of Reynolds numbers, which resulted in laminar, transitional, and turbulent flow. Smooth model turbulent heating distributions are compared to that obtained with transition forced via discrete surface roughness. The model nosetip radius was varied to examine the effects of bluntness on transition onset. Despite wall to total temperature differences between the transient heating measurements and the adiabatic wall temperature measurement, the two methods for determining sharp cone transition onset generally yielded equivalent locations. In the 'noisy' mode of the hypersonic low disturbance tunnel, transition onset occurred earlier than that measured in the conventional hypersonic tunnel, suggesting higher levels of freestream acoustic radiation relative to the conventional tunnel. At comparable freestream conditions, the transition onset Reynolds number under low disturbance conditions was a factor of 1.3 greater than that measured on flared cone in the LaRC conventional hypersonic tunnel and a factor of 1.6 greater that the flared cone run in the low disturbance tunnel run 'noisy'. Navier-Stokes mean flow computations and linear stability analysis were conducted to assess the experimental results and have indicated N factors associated with sharp flared cone transition onset to be approximately a factor of 2 lower than that inferred from the corresponding low disturbance tunnel measurements.

Horvath, Thomas J.↗
DOE OSTI2023

Evaluation of methods to determine the surface mixing layer height of the atmospheric boundary layer in the central Arctic during polar night and transition to polar day in cloudless and cloudy conditions

This study evaluates methods to derive the surface mixing layer (SML) height of the Arctic atmospheric boundary layer (ABL) using in situ measurements inside the Arctic ABL during winter and the transition period to spring. An instrumental payload carried by a tethered balloon was used for the measurements between December 2019 and May 2020 during the year-long Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition. Vertically highly resolved (centimeter scale) in situ profile measurements of mean and turbulent parameters were obtained, reaching from the sea ice to several hundred meters above ground. Two typical conditions of the Arctic ABL over sea ice were identified: cloudless situations with a shallow surface-based inversion and cloudy conditions with an elevated inversion. Both conditions are associated with significantly different SML heights whose determination as accurately as possible is of great importance for many applications. We used the measured turbulence profile data to define a reference of the SML height. With this reference, a more precise critical bulk Richardson number of 0.12 was derived, which allows an extension of the SML height determination to regular radiosoundings. Furthermore, we have tested the applicability of the Monin–Obukhov similarity theory to derive SML heights based on measured turbulent surface fluxes. The application of the different approaches and their advantages and disadvantages are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Ferromagnetic-nonmagnetic and metal-insulator phase transitions at the interfaces of KTaO{sub 3} and PbTiO{sub 3}

We studied the electronic and magnetic properties of hole doped KTaO{sub 3}/PbTiO{sub 3} interface using density functional theory methods. Ferromagnetic-nonmagnetic phase transition and metal-insulator phase transition occur simultaneously at the interface with ferroelectric polarization reversal. Furthermore, these two transitions are coupled with each other because hole doping with large concentration of holes gives rise to ferromagnetism. The interfacial magnetization, which is proportional to hole concentration at the interface, can be tuned by ferroelectric polarization, leading to strong intrinsic magnetoelectric effect at the interface of originally nonmagnetic KTaO{sub 3} and PbTiO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Enumeration of Moiré patterns of a hexagonal twisted bilayer: Applications to intercalated transition metals

A real-space method using generating integers is used to determine possible commensurate lattice Moiré patterns for a bilayer of two equal hexagonal lattices, which can in principle be extended to lattice mismatched bilayers. These Moiré patterns can be classified by a pair of relatively prime integers (n,m), wherein a rotation θ(n,m) of the top hexagonal lattice maps its lattice vector (n,m) to (m,n) of the bottom lattice. Within this formulation, the area of the commensurate supercell is proportional to (n2+m2+nm) and the number of coincident lattice sites per supercell is given by (n−m)2. Taking bilayer boron nitride (BN) as an example, we present how to systematically generate Moiré patterns and explore the differences in local chemistry in the interstitial region by impurity intercalation. Systematic calculations of the properties of intercalated 3d transition metals were performed in an h-BN (4,3) bilayer, corresponding to a rotation of 9.43 degrees. These calculations reveal that local symmetry in the intercalated region significantly affect the energetics and magnetization of the intercalated species. These results highlight that Moiré pattern physics is not limited to optoelectronic/electronic phenomena, such as interfacial exciton formation or magic angle superconductivity, but it also produces chemical and magnetic atomic site selectivity, which may play important roles in adsorption, catalysis, or quantum information.

Physics↗
NASA NTRS1974

Inelastic scattering in atom-diatomic molecule collisions. I - Rotational transitions in the sudden approximation

The impact parameter method and the sudden approximation are applied to determine the total probability of inelastic rotational transitions arising from a collision of an atom and a homonuclear diatomic molecule at large impact parameters. An analytical approximation to this probability is found for conditions where the electron exchange or overlap forces dominate the scattering. An approximate upper bound to the range of impact parameters for which rotational scattering can be important is determined. In addition, an estimate of the total inelastic cross section is found at conditions for which a statistical model describes the scattering well. The results of this analysis are applied to Ar-O2 collisions and may be readily applied to other combinations of atoms and molecules.

Stallcop, J. R.↗
DOE OSTI2020

Direct Oxidation of Primary Alcohols to Carboxylic Acids

Oxidation of primary alcohols to carboxylic acids is a fundamental transformation in organic chemistry, yet despite its simplicity, extensive use, and relationship to pH, it remains a subject of active research for synthetic organic chemists. Since 2013, a great number of new methods have emerged that utilize transition-metal compounds as catalysts for acceptorless dehydrogenation of alcohols to carboxylates. The interest in this reaction is explained by its atom economy, which is in accord with the principles of sustainability and green chemistry. Furthermore, the methods for the direct synthesis of carboxylic acids from alcohols is ripe for a modern survey, which we provide in this review.

acceptorless dehydrogenation↗
DOE OSTI2020

Degrees of Rate Control at Non(pseudo)steady-State Conditions

The degrees of rate control enable identification of rate-controlling transition states and species during (pseudo-)steady-state reaction. We demonstrate a method for identifying rate-controlling transition states and species at non-(pseudo-)steady-state conditions through modification of the definitions for degrees of rate control and sensitivities by superimposing the condition that time constants of the analytical rate function are kept constant when taking the partial derivatives of rate with respect to the rate constants/free energies. In conclusion, the utility of transient degrees of rate control is demonstrated for catalytic reaction networks to rationalize features of the transient rate including extrema and discontinuities.

42 ENGINEERING↗
DOE OSTI2015

MEASURING THE SOLAR RADIUS FROM SPACE DURING THE 2012 VENUS TRANSIT

We report in this work the determination of the solar radius from observations by the Helioseismic and Magnetic Imager (HMI) and the Atmospheric Imaging Assembly (AIA) instruments on board the Solar Dynamics Observatory during the 2012 June Venus transit of the Sun. Two different methods were utilized to determine the solar radius using images of Sun taken by the HMI instrument. The first technique fit the measured trajectory of Venus in front of the Sun for seven wavelengths across the Fe I absorption line at 6173 Å. The solar radius determined from this method varies with the measurement wavelength, reflecting the variation in the height of line formation. The second method measured the area of the Sun obscured by Venus to determine the transit duration from which the solar radius was derived. This analysis focused on measurements taken in the continuum wing of the line, and applied a correction for the instrumental point spread function (PSF) of the HMI images. Measurements taken in the continuum wing of the 6173 Å line, resulted in a derived solar radius at 1 AU of 959.''57 ± 0.''02 (695, 946 ± 15 km). The AIA instrument observed the Venus transit at ultraviolet wavelengths. Using the solar disk obscuration technique, similar to that applied to the HMI images, analysis of the AIA data resulted in values of R {sub ☉} = 963.''04 ± 0.''03 at 1600 Å and R {sub ☉} = 961.''76 ± 0.''03 at 1700 Å.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling

Accurate rate constants are crucial for understanding and optimizing catalytic reactions mediated by enzymes, metalloproteins, and heterogeneous catalysts. These systems frequently present a dual computational challenge. Multiconfigurational reaction sites require multireference techniques for the accurate treatment of the electronic structure, and high activation barriers prevent efficient sampling of unbiased reactive transitions. In this work, we combine multiconfiguration pair-density functional theory (MC-PDFT) as an accurate and efficient multireference electronic structure method with on-the-fly probability-enhanced sampling flooding (OPESf) as an enhanced sampling method capable of accelerating reactive transitions. We demonstrate the approach on the Diels–Alder [4+2] cycloaddition between cis-butadiene and ethene as a reaction characterized by a large activation barrier and multireference character. MC-PDFT–OPESf provides reaction rates in agreement with experiments at a fraction of the computational cost required by conventional unbiased ab initio calculations. Here, we propose MC-PDFT–OPESf as an efficient approach for computing kinetics in strongly correlated molecular systems.

Chemical calculations↗
DOE OSTI2025

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗
DOE OSTI2016

Equation of State for Technetium Metal up to 153 GPa

The transition metal, technetium, is a major fission product with a fission yield greater the 6 % for {sup 235}U and as such is found in large quantities in nuclear waste. However, few studies have investigated the behavior of technetium under extreme conditions. Previously, three studies have reported bulk moduli values for technetium metal determined by experimental methods: ultrasonic techniques at ambient pressure, estimated from elastic constants determined from experimental phonon dispersion curves and by high pressure X-ray diffraction. Numerous estimates have been made from computational methods - . The bulk moduli of transition metals is used as a benchmark for validating computation methods. With so little experimental data on technetium, it cannot serve as a useful benchmark. In our previous study the equation of state was measured up to 67 GPa using a 4:1 mixture of methanol-ethanol as the pressure transmitting medium. The non-hydrostatic data produced there resulted in an equation of state defined by B{sub 0} = 288 GPa, and B' = 5.9. Reported here is the high pressure X-ray diffraction measurements made on technetium metal up to a maximum pressure of 153 GPa (1.53 Mbar) and the resulting equation of state. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2021

Classification of Semiconductors Using Photoluminescence Spectroscopy and Machine Learning

Photoluminescence spectroscopy is a nondestructive optical method that is widely used to characterize semiconductors. In the photoluminescence process, a substance absorbs photons and emits light with longer wavelengths via electronic transitions. This paper discusses a method for identifying substances from their photoluminescence spectra using machine learning, a technique that is efficient in making classifications. Neural networks were constructed by taking simulated photoluminescence spectra as the input and the identity of the substance as the output. Here, six different semiconductors were chosen as categories: gallium oxide (Ga 2 O 3 ), zinc oxide (ZnO), gallium nitride (GaN), cadmium sulfide (CdS), tungsten disulfide (WS 2 ), and cesium lead bromide (CsPbBr 3 ). The developed algorithm has a high accuracy (>90%) for assigning a substance to one of these six categories from its photoluminescence spectrum and correctly identified a mixed Ga 2 O 3 /ZnO sample.

47 OTHER INSTRUMENTATION↗
NASA NTRS2015

Utilizing Direct Numerical Simulations of Transition and Turbulence in Design Optimization

Design optimization methods that use the Reynolds-averaged Navier-Stokes equations with the associated turbulence and transition models, or other model-based forms of the governing equations, may result in aerodynamic designs with actual performance levels that are noticeably different from the expected values because of the complexity of modeling turbulence/transition accurately in certain flows. Flow phenomena such as wake-blade interaction and trailing edge vortex shedding in turbines and compressors (examples of such flows) may require a computational approach that is free of transition/turbulence models, such as direct numerical simulations (DNS), for the underlying physics to be computed accurately. Here we explore the possibility of utilizing DNS data in designing a turbine blade section. The ultimate objective is to substantially reduce differences between predicted performance metrics and those obtained in reality. The redesign of a typical low-pressure turbine blade section with the goal of reducing total pressure loss in the row is provided as an example. The basic ideas presented here are of course just as applicable elsewhere in aerodynamic shape optimization as long as the computational costs are not excessive.

Direct numerical simulations of transition and tur↗
DOE OSTI2023

Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

Theoretical characterization of reactions of complex molecules depends on providing consistent accuracy for the relative energies of intermediates and transition states. Here we employ the DLPNO-CCSD(T) method with core–valence correlation, large basis sets, and extrapolation to the CBS limit to provide benchmark values for Diels–Alder transition states leading to competitive strained pentacyclic adducts. We then used those benchmarks to test a diverse set of wave function and density functional methods for the absolute and relative barrier heights of these transition states. Our results show that only a few of the tested density functionals can predict the absolute barrier heights satisfactorily, although relative barrier heights are more accurate. The most accurate functionals tested are ωB97M-V, M11plus, ωB97X-V, PBE-D3(0), M11, and MN15 with MUDs from best estimates less than 3.0 kcal. Furthermore, these findings can guide selection of density functionals for future studies of crowded, strained transition states of large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Development and validation of a second-order thermal network model for residential buildings

Heating, Ventilation, and Air Conditioning (HVAC) systems can maintain the space air temperature of residential buildings, either directly by heating/cooling the air, or indirectly via heat transfer to and from the building structure that acts as a thermal mass. Hence, HVAC systems can help achieve load shifting, peak load reduction, and/or energy cost saving, thus enabling grid-interactive HVAC operation. A home thermal model that can accurately reflect the dynamics of the space air and interior wall surface temperatures, is therefore valuable. This paper develops such a model using the standard RC (resistance-capacitance) approach. The model contains a virtual envelope node and an internal space node and is thus second-order. A hybrid parameter identification scheme, made up of the least-squares and optimal search methods, is also developed. The proposed model and scheme were validated using data collected from a test home. It was found that a modest amount of training data was sufficient to yield reliable parameter estimates and accurate prediction. It was also found that when making 24-hour-ahead prediction of the space air temperature, both methods had comparable performances when the training data began in a transition season. However, when they began in an HVAC season, the optimal search method performed better. Furthermore, the least-squares method is recommended during a transition season due to its lower computational burden, while the optimal search method is recommended during an HVAC season due to its better estimation performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Calculations of photo-induced X-ray production cross-sections in the energy range 1–150 keV and average fluorescence yields for Zn, Cd and Hg

In this paper, we calculate the K-, L- and M-shells X-ray production, and X-ray fluorescence cross-sections after photo-induced ionization, for Zn, Cd, and Hg, and for incident photon energy range from 1 to 150 keV. For this purpose, the corresponding average fluorescence yields for Zn, Cd, and Hg as well as the photoionization cross-sections were calculated using the Dirac–Fock method. Subshell fluorescence, intrashell and intershell yields are obtained consistently from radiative and radiationless transitions calculated in the exact same method. A comprehensive account of the relations between the X-ray production, X-ray fluorescence cross-sections and the photoionization cross-sections and these yields is presented. Comparisons are made with results from other authors. The obtained values for the photoionization cross-sections are in good agreement with the widely used data of Scofield in the studied energy range. However our results for the X-ray fluorescence cross sections seem to favor some data relatively to others. The energy dependence of the average fluorescence yields is discussed, in particular, the reliability of extrapolated data for lighter elements from measurements and calculations in heavier elements above the inner shell absorption edges is questioned. Tabulated data on photoionization and X-ray production cross-sections are presented for the incident photon energy range 1–150 keV in steps of 1 keV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Quantum geometry embedded in unitarity of evolution: Revealing its impacts as geometric oscillation and dephasing in spin resonance and crystal bands

Quantum Hall effects provide intuitive ways of revealing the topology in crystals, i.e., each quantized “step” represents a distinct topological state. Here, we seek a counterpart for “visualizing” quantum geometry, which is a broader concept. Here we show how geometry emerges in quantum as an intrinsic consequence of unitary evolution, composing a framework compatible with quantum metric and independent of specific details or approximations, suggesting quantum geometry may have widespread applicability. Indeed, we exemplify geometric observables, such as oscillation, dephasing, in magnetic resonance or band driving scenarios. Anomalies, supported by both analytic and numerical solutions, underscore the advantages of adopting a geometric perspective, potentially yielding distinguishable experimental signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗