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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction and when electronic excited states are involved. Multireference methods, such as complete active space self-consistent field (CASSCF), can handle these multiconfigurational situations. However, even if the size of the needed active space is affordable, in many cases, the active space does not change consistently from reactant to product, causing discontinuities in the potential energy surface. The localized active space SCF (LASSCF) is a cheaper alternative to CASSCF for strongly correlated systems with weakly correlated fragments. The method is used for the first time to study a chemical reaction, namely the bond dissociation of a mono-, di-, and triphenylsulfonium cation. LASSCF calculations generate smooth potential energy scans more easily than the corresponding, more computationally expensive CASSCF calculations while predicting similar bond dissociation energies. Furthermore, our calculations suggest a homolytic bond cleavage for di- and triphenylsulfonium and a heterolytic pathway for monophenylsulfonium.

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

Magnetoelastic-coupling-assisted first-order antiferromagnetic transitions in the corrugated honeycomb-lattice compounds (Ca, Sr) ⁢Mn 2 ⁢ P 2

Understanding the origin of unconventional magnetic order is a central theme in the research field of functional quantum materials for spin-dependent applications. In general, a paramagnetic (PM) to antiferromagnetic (AFM) transition is of thermodynamically second order in nature in the absence of a magnetic field. In the magnetically frustrated corrugated-honeycomb lattice compounds (Ca, Sr) ⁢Mn 2 ⁢ P 2 , electrical resistivity 𝜌 measurements in the 𝑎⁢𝑏 plane are reported to exhibit sharp discontinuities at the respective PM to AFM ordering temperatures 𝑇 N = 69.5 and 53 K, respectively, signifying the unusual first-order nature of the AFM transition. To reveal the origin of such anomalous transitions, high-resolution linear thermal-expansion measurements are reported for both CaMn 2 ⁢P 2 and SrMn 2 ⁢ P 2 in the 𝑎⁢𝑏 plane and along the 𝑐 axis using capacitance dilatometry. The thermal expansion measurements show a sharp discontinuity in Δ⁢𝐿/𝐿 at 𝑇 N , yielding a diverging behavior in the thermal expansion coefficient 𝛼⁡(𝑇) associated with strong magnetoelastic coupling, driving the first-order AFM transition in CaMn 2 ⁢P 2 . However, this effect is weaker in SrMn 2 ⁢P 2 , consistent with the magnetic entropy changes 𝑆⁡(𝑇) obtained from the heat-capacity measurements. Temperature-dependent 𝑎⁢𝑏-plane x-ray diffraction measurements for CaMn 2 ⁢ P 2 near its 𝑇 N yield a volume thermal expansion coefficient consistent with literature data for other materials. The uniaxial pressure derivatives of 𝑇 N in the two compounds are found to be respectively opposite in sign, presumably due to the different magnetic structures.

Pakhira, Santanu [Maulana Azad National Institute ↗
NASA NTRS1973

Shock-wave structure in a fully ionized gas.

The structure of a steady plane shock in a fully ionized gas has been investigated using the Boltzmann equation with the Gross-Krook type model as the governing equation and the discrete-ordinate method as a tool. The present results agree well with the results obtained by the continuum approach for weak shocks. For strong shocks the present approach gives results that are considerably different from those yielded by the continuum approach, particularly in the high pressure region. Also, the present method gives smooth and continuous shock profiles for high Mach numbers. On the other hand, the results from the continuum approach contain discontinuities in slope. The ion and electron distribution functions across the shock are found to be singly peaked for all cases considered and the effects of the induced electric field is small.

Lu, C. S.↗
NASA NTRS1974

A general form of the co-moving tensorial derivative

A general expression for the co-moving derivative of a tensor is derived. A variable describing the coordinate velocity field is introduced. Time dependency of the metric elements is expressed in terms of this velocity field. The resulting description of motion is one of which the Eulerian and Lagrangian viewpoints are special cases. This general description is useful in problems involving moving boundaries or discontinuities.

Huckins, E. K., III↗
NASA NTRS1977

Multispacecraft observations of microscale fluctuations in the solar wind

Data from the Explorer 33 and 35 satellites were used to study Alfvenic fluctuations (i.e., fluctuations with a high correlation between perturbation in velocity and magnetic field) in the solar wind. It was found that the average minimum variance method does not give a good estimate of the phase front direction of these fluctuations. There is a distinct class of Alfvenic fluctuations with phase planes nearly parallel to the mean field B sub 0. The characteristic length of the phase fronts of the fluctuations is probably significantly greater than 50 R-E. It is concluded that since tangential discontinuities and possibly other types of static structures appear in Alfvenic fluctuations, these fluctuations are not solely Alfven waves.

Denskat, K. U.↗
NASA NTRS1986

Fourier transform techniques for the evaluation of the Thematic Mapper line spread function

An endeavor was made to use Fourier transform techniques to estimate the line spread function (LSF) of the Thematic Mapper (TM) from processed data. Data near the boundary of small fields from TM scenes were sampled, fitted to a theoretical curve, lowpass filtered, and then deconvolved to obtain the LSF. Lowpass filtering improved the truncation effect and eliminated the discontinuity at both ends of the data sequence.The selection of the cutoff frequency and the order of a lowpass filter is based on a newly defined criterion which tests the distortion of the processed edge by comparing it with the original edge. A parameter of the LSF, the equivalent width, is used to compare these LSF's deconvolved from sampled edge data with those evaluated by the derivative techniques. The calculated equivalent widths using the Fourier transform techniques for infrared bands are very close to TM design specifications.

Carnahan, W. H.↗
NASA NTRS1991

Shock waves and the Ffowcs Williams-Hawkings equation

The expansion of the double divergence of the generalized Lighthill stress tensor, which is the basis of the concept of the role played by shock and contact discontinuities as sources of dipole and monopole sound, is presently applied to the simplest transonic flows: (1) a fixed wing in steady motion, for which there is no sound field, and (2) a hovering helicopter blade that produces a sound field. Attention is given to the contribution of the shock to sound from the viewpoint of energy conservation; the shock emerges as the source of only the quantity of entropy.

Isom, Morris P.↗
NASA NTRS2013

Spontaneous Hot Flow Anomalies at Quasi-Parallel Shocks: 2. Hybrid Simulations

Motivated by recent THEMIS observations, this paper uses 2.5-D electromagnetic hybrid simulations to investigate the formation of Spontaneous Hot Flow Anomalies (SHFA) upstream of quasi-parallel bow shocks during steady solar wind conditions and in the absence of discontinuities. The results show the formation of a large number of structures along and upstream of the quasi-parallel bow shock. Their outer edges exhibit density and magnetic field enhancements, while their cores exhibit drops in density, magnetic field, solar wind velocity and enhancements in ion temperature. Using virtual spacecraft in the simulation, we show that the signatures of these structures in the time series data are very similar to those of SHFAs seen in THEMIS data and conclude that they correspond to SHFAs. Examination of the simulation data shows that SHFAs form as the result of foreshock cavitons interacting with the bow shock. Foreshock cavitons in turn form due to the nonlinear evolution of ULF waves generated by the interaction of the solar wind with the backstreaming ions. Because foreshock cavitons are an inherent part of the shock dissipation process, the formation of SHFAs is also an inherent part of the dissipation process leading to a highly non-uniform plasma in the quasi-parallel magnetosheath including large scale density and magnetic field cavities.

Quasi-Parallel↗
DOE OSTI2025

Adaptive Interface-PINNs (AdaI-PINNs) for inverse problems: Determining material properties for heterogeneous systems

Here, we determine spatially varying discontinuous material properties using a domain-decomposition based physics-informed neural networks (PINNs) framework named the Adaptive Interface-PINNs or AdaI-PINNs (Roy et al., 2024). We propose the use of distinct neural networks for the field variables and material properties within each material, utilizing adaptive activation functions. While the neural networks across different materials share the same weights and biases, their activation functions are uniquely tailored using a hyperparameter that influences the slope of the activation function. The proposed framework is tested on several one-dimensional and two-dimensional benchmark examples, and its performance is compared with conventional PINNs and existing domain-decomposition PINNs frameworks, namely, the Multi-domain physics-informed neural network (M-PINN), and the eXtended physics-informed neural networks (XPINNs). The results demonstrate that the proposed approach can determine randomly distributed discontinuous material properties with an L 2 error of $\mathscr{O}$ (10 -3 ) for the material property and the root-mean-square error of $\mathscr{O}$ (10 -3 ) for the primary variable while the other approaches yield errors that are approximately two orders of magnitude larger (that is, $\mathscr{O}$ (10 -1 )). Moreover, the spatial distribution of material properties obtained using the proposed framework is in close agreement with the true distribution, whereas the other approaches fare much worse. Additionally, the proposed approach is approximately 40% faster than its competitors, indicating its potential as a robust alternative for solving inverse problems in heterogeneous materials.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Numerical computation of three-dimensional blunt body flow fields with an impinging shock

A time-marching finite-difference method was used to solve the compressible Navier-Stokes equations for the three-dimensional wing-leading-edge shock impingement problem. The bow shock was treated as a discontinuity across which the exact shock jump conditions were applied. All interior shock layer detail such as shear layers, shock waves, jets, and the wall boundary layer were automatically captured in the solution. The impinging shock was introduced by discontinuously changing the freestream conditions across the intersection line at the bow shock. A special storage-saving procedure for sweeping through the finite-difference mesh was developed which reduces the required amount of computer storage by at least a factor of two without sacrificing the execution time. Numerical results are presented for infinite cylinder blunt body cases as well as the three-dimensional shock impingement case. The numerical results are compared with existing experimental and theoretical results.

Holst, T. L.↗
NASA NTRS1973

Evidence of a major fault zone along the California-Nevada state line 35 deg 30 min to 36 deg 30 min north latitude

The author has identified the following significant results. Geologic reconnaissance guided by analysis of ERTS-1 and Apollo-9 satellite imagery and intermediate scale photography from X-15 and U-2 aircraft has confirmed the presence of a major fault zone along the California-Nevada state line, between 35 deg 30 min and 36 deg 30 min north latitude. The name Pahrump Fault Zone has been suggested for this feature after the valley in which it is best exposed. Field reconnaissance has indicated the existence of previously unreported faults cutting bedrock along range fronts, and displacing Tertiary and Quaternary basin sediments. Gravity data support the interpretation of regional structural discontinuity along this zone. Individual fault traces within the Pahrump Fault Zone form generally left-stepping en echelon patterns. These fault patterns, the apparent offset of a Laramide age thrust fault, and possible drag folding along a major fault break suggest a component of right lateral displacement. The trend and postulated movement of the Pahrump Fault Zone are similar to the adjacent Las Vegas Shear Zone and Death Valley-Furnace Creek Faults, which are parts of a regional strike slip system in the southern Basin-Range Province.

Liggett, M. A.↗
NASA NTRS1995

The method of space-time conservation element and solution element-applications to one-dimensional and two-dimensional time-marching flow problems

A nontraditional numerical method for solving conservation laws is being developed. The new method is designed from a physicist's perspective, i.e., its development is based more on physics than numerics. Even though it uses only the simplest approximation techniques, a 2D time-marching Euler solver developed recently using the new method is capable of generating nearly perfect solutions for a 2D shock reflection problem used by Helen Yee and others. Moreover, a recent application of this solver to computational aeroacoustics (CAA) problems reveals that: (1) accuracy of its results is comparable to that of a 6th order compact difference scheme even though nominally the current solver is only of 2nd-order accuracy; (2) generally, the non-reflecting boundary condition can be implemented in a simple way without involving characteristic variables; and (3) most importantly, the current solver is capable of handling both continuous and discontinuous flows very well and thus provides a unique numerical tool for solving those flow problems where the interactions between sound waves and shocks are important, such as the noise field around a supersonic over- or under-expansion jet.

Chang, Sin-Chung↗
NASA NTRS2001

Investigation of Conjugate Heat Transfer in Turbine Blades and Vanes

We report on work carried out to develop a 3-D coupled Finite Volume/BEM-based temperature forward/flux back (TFFB) coupling algorithm to solve the conjugate heat transfer (CHT) which arises naturally in analysis of systems exposed to a convective environment. Here, heat conduction within a structure is coupled to heat transfer to the external fluid which is convecting heat into or out of the solid structure. There are two basic approaches to solving coupled fluid structural systems. The first is a direct coupling where the solution of the different fields is solved simultaneously in one large set of equations. The second approach is a loose coupling strategy where each set of field equations is solved to provide boundary conditions for the other. The equations are solved in turn until an iterated convergence criterion is met at the fluid-solid interface. The loose coupling strategy is particularly attractive when coupling auxiliary field equations to computational fluid dynamics codes. We adopt the latter method in which the BEM is used to solve heat conduction inside a structure which is exposed to a convective field which in turn is resolved by solving the NASA Glenn compressible Navier-Stokes finite volume code Glenn-HT. The BEM code features constant and bi-linear discontinuous elements and an ILU-preconditioned GMRES iterative solver for the resulting non-symmetric algebraic set arising in the conduction solution. Interface of flux and temperature is enforced at the solid/fluid interface, and a radial-basis function scheme is used to interpolated information between the CFD and BEM surface grids. Additionally, relaxation is implemented in passing the fluxes from the conduction solution to the fluid solution. Results from a simple test example are reported.

Kassab, A. J.↗
NASA NTRS2012

The First in situ Observation of Kelvin-Helmholtz Waves at High-Latitude Magnetopause during Strongly Dawnward Interplanetary Magnetic Field Conditions

We report the first in situ observation of high-latitude magnetopause (near the northern duskward cusp) Kelvin-Helmholtz waves (KHW) by Cluster on January 12, 2003, under strongly dawnward interplanetary magnetic field (IMF) conditions. The fluctuations unstable to Kelvin-Helmholtz instability (KHI) are found to propagate mostly tailward, i.e., along the direction almost 90 deg. to both the magnetosheath and geomagnetic fields, which lowers the threshold of the KHI. The magnetic configuration across the boundary layer near the northern duskward cusp region during dawnward IMF is similar to that in the low-latitude boundary layer under northward IMF, in that (1) both magnetosheath and magnetospheric fields across the local boundary layer constitute the lowest magnetic shear and (2) the tailward propagation of the KHW is perpendicular to both fields. Approximately 3-hour-long periods of the KHW during dawnward IMF are followed by the rapid expansion of the dayside magnetosphere associated with the passage of an IMF discontinuity that characterizes an abrupt change in IMF cone angle, Phi = acos (B(sub x) / absolute value of Beta), from approx. 90 to approx. 10. Cluster, which was on its outbound trajectory, continued observing the boundary waves at the northern evening-side magnetopause during sunward IMF conditions following the passage of the IMF discontinuity. By comparing the signatures of boundary fluctuations before and after the IMF discontinuity, we report that the frequencies of the most unstable KH modes increased after the discontinuity passed. This result demonstrates that differences in IMF orientations (especially in f) are associated with the properties of KHW at the high-latitude magnetopause due to variations in thickness of the boundary layer, and/or width of the KH-unstable band on the surface of the dayside magnetopause.

solar wind↗
NASA NTRS1983

Magnetic field reconnection at the magnetopause: An overview

The basic qualitative and quantitative aspects of reconnection in its magnetopause setting are summarized. First, the basic morphological and dynamic features of asymmetric reconnection are examined with emphasis on the important role played by the rotational discontinuity in these geometries. Second, the structure and other properties of rotational discontinuities are discussed. Third, the manner in which individual particles are energized or de-energized during their interaction with current layers in general, and rotational discontinuities in particular, is examined. Finally, the question of nonsteady, localized reconnection and its relation to flux transfer events is discussed and a qualitative model is proposed to describe these phenomena.

Sonnerup, B. U. O.↗
NASA NTRS1984

Magnetic field reconnection at the magnetopause - An overview

The basic qualitative and quantitative aspects of reconnection in its magnetopause setting are summarized. First, the basic morphological and dynamic features of asymmetric reconnection are examined with emphasis on the important role played by the rotational discontinuity in these geometries. Second, the structure and other properties of rotational discontinuities are discussed. Third, the manner in which individual particles are energized or de-energized during their interaction with current layers in general, and rotational discontinuities in particular, is examined. Finally, the question of nonsteady, localized reconnection and its relation to flux transfer events is discussed and a qualitative model is proposed to describe these phenomena.

Sonnerup, B. U. O.↗
DOE OSTI2025

Continuous snow depth and temperature measurements from dense network of above-ground distributed temperature profiling systems from 2021-09-23 to 2024-08-23, Seward Peninsula, Alaska

The dataset contains temperature measurements from distributed temperature profiling (DTP) systems (Dafflon et al., 2022; Wielandt et al., 2022; Wang et al., 2024a; Fiolleau et al., 2024) deployed vertically above the ground surface at a large number of locations from 2021 to 2024. The research is designed to improve understanding of the local heterogeneity in snow depth and snow thermal insulation dynamics, as well as their interactions in a discontinuous permafrost region (Wang et al., 2025). The DTP systems were deployed at 96 locations in a watershed along the Nome-Teller road at mile marker 27 (T27) and at 54 locations on a hillslope along the Kougarok road at mile marker 64 (K64) in the Seward Peninsula, Alaska. The probe location information is stored in Probe_locations_T27.csv and Probe_locations_K64.csv. Temperature measurements were recorded at 15-minute intervals using high-precision digital sensors (accuracy: ±0.1°C, resolution: 0.0078°C). The temperature probes, either 1.4 m or 1.6 m long, contain sensors spaced every 5 cm or 10 cm along their length. The temperature data are stored in compressed files following the format: DTP_snow_air_temperature_(site)_(start)_(end).zip, where site is either T27 or K64, and start and end represent the time series period. Within each ZIP file, individual CSV files are named by probe ID and contain temperature records at different heights above the ground surface.This dataset also includes derived snow depth time series over three snow seasons, estimated from temperature measurements. Snow depth was estimated by identifying the consecutive sensor pair that exhibited the largest drop in high-frequency temperature fluctuations (detailed in the methods). These data are stored in: Snow_depths_flags_(site)_(start)_(end).csv, which includes snow depth time series and corresponding quality flags (defined in the methods) from different probes. Additionally, the dataset includes derived metrics and supporting measurements at selected locations over two snow seasons, contributing to the manuscript of Wang et al., 2025. These locations were chosen based on the availability of high-quality snow depth time series during both seasons. The additional data include: (1) Air temperature proxies measured from the top sensors on the pole when they were not buried by snow, stored in Air_temperature_proxies_(site)_(start)_(end).csv (2) Ground interface temperature, recorded at 3 cm above the ground, stored in Ground_interface_temperature_(site)_(start)_(end).csv (3) Site characteristics, including vegetation height, elevation, and the topographic position index (TPI) within a 50 m radius, stored in Selected_probe_locations_gps_vegheight_tpi_elevation_(site).csv. These metrics were derived from 1 m resolution summer LiDAR-based digital elevation models and digital surface models from Singhania et al., 2023, DOI:10.5440/1832016. Metadata files include data descriptions (_dd.csv) for tabular data. All included files are listed and described in xxxx_flmd.csv.This dataset is an updated version of a previous archive (Wang et al., 2024b, DOI: 10.15485/2475020), incorporating multiple seasons and improved snow depth estimation. Please note that due to large amount of information present in this dataset, many specificities associated with the acquisition of snow temperature, air temperature proxy and estimation of snow depth, and the future archiving of additional datasets on the soil temperature, thaw depth and soil characteristics at these locations, the author would welcome being contacted by people planning to use this dataset.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗