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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mechanistic Studies of Ligand Substitution, Linkage Isomerism, and Insertion Reactions in Electron Rich Pd(II) Complexes of a Zwitterionic Diimine Ligand

We have prepared cationic palladium complexes possessing a new zwitterionic ligand bis-N,N’–1-(2,4,6-triphenylpyridyl) oxalamide [(N ^ N)Pd(Me)(L)] + [BArF] - , (BArF=3,5-(CF 3 ) 2 C 6 H 3 , L=NCMe, CO). The structure of [(N ^ N)Pd(Me)(CO)] + [BArF] - was determined by X-ray diffraction analysis. Energy Decomposition Analysis (EDA) indi-cates this N ^ N zwitterionic ligand is more electron-donating relative to bidentate diimine ligands. Low temperature NMR analysis shows the existence of linkage isomers with the N ^ N isomer the most stable. Structures were assigned using NMR and DFT analysis. Barriers to interconversion of isomers are ΔG ‡ = 10-12 kcal/mol. Kinetics of acetoni-trile displacement from [(N ^ N)Pd(Me)(NCCH 3 )] + [BArF] - by CD 3 CN, ethylene and t Bu 3 P were measured and mechanisms of exchange determined. The ethylene complex, [(N ^ N)Pd(Me)(C 2 H 4 )] + was generated at -45 °C, and the barrier of migrato-ry insertion determined at 0 °C (ΔG ‡ = 23.4 kcal/mol) and compared to related diimine complexes. The methyl carbonyl complex undergoes migratory insertion in the presence of CO at -70 to -55 °C (ΔG ‡ = ca. 15.7 kcal/mol) to yield the acyl carbonyl complex. Furthermore, the neutral bis-trimethylsilylmethyl complex [(N ^ N)Pd(CH 2 SiMe 3 ) 2 was prepared and characterized by X-ray diffraction analysis. It displays dynamic behavior at very low temperatures in the NMR spectrum (-90 °C, ΔG ‡ =7.9 kcal/mol) which, supported by DFT analysis, is ascribed to rotation of the bulky -CH 2 SiMe 3 groups.

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

Predictive dynamic wetting, fluid–structure interaction simulations for braze run-out

Brazing and soldering are metallurgical joining techniques that use a wetting molten metal to create a joint between two faying surfaces. Here, the quality of the brazing process depends strongly on the wetting properties of the molten filler metal, namely the surface tension and contact angle, and the resulting joint can be susceptible to various defects, such as run-out and underfill, if the material properties or joining conditions are not suitable. In this work, we implement a finite element simulation to predict the formation of such defects in braze processes. This model incorporates both fluid–structure interaction through an arbitrary Eulerian–Lagrangian technique and free surface wetting through conformal decomposition finite element modeling. Upon validating our numerical simulations against experimental run-out studies on a silver-Kovar system, we then use the model to predict run-out and underfill in systems with variable surface tension, contact angles, and applied pressure. Finally, we consider variable joint/surface geometries and show how different geometrical configurations can help to mitigate run-out. This work aims to understand how brazing defects arise and validate a coupled wetting and fluid–structure interaction simulation that can be used for other industrial problems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Facile Synthesis of Oxyhydrides by Reaction with NaBH 4 in an Open System

Oxyhydrides are an intriguing class of materials in which there is partial replacement of the oxide ion with hydride ions and oxygen vacancies. Conventional synthesis relies on vacuum sealed ampules, using long reaction times at high temperatures, limiting accessibility. Here, we demonstrate a rapid, ambient-pressure route to oxyhydride formation using NaBH 4 under flowing argon in just 1 h. This approach significantly lowers experimental barriers, enabling broader exploration of these materials. The maximum hydride incorporation, obtained using a reaction temperature of 400 °C, is given by the formula SrTiO 2.945 H 0.049 , where the hydride, oxygen vacancy, and unpaired electron concentrations are determined through thermogravimetric analysis, quantitative solid-state nuclear magnetic resonance (NMR) spectroscopy, and electron paramagnetic resonance (EPR) spectroscopy. Density functional theory simulations of the 1 H NMR shifts for candidate point defects support the assignment of the observed hydride peak, validating the efficacy of the synthetic approach. A combination of in situ and ex situ studies of the reaction pathway reveal that hydride incorporation into the perovskite occurs via direct solid-solid reaction, with higher reaction temperatures favoring NaBH 4 decomposition and H 2 (g) release over oxyhydride formation. The electronic defect structure established from the EPR and NMR studies indicate that, at ambient temperature, anion vacant sites are occupied by single electrons, whereas hydride sites do not trap electrons. As a result, this work establishes a scalable synthesis strategy and provides a computational-experimental framework for understanding defect chemistry in oxyhydrides, opening pathways for their integration into energy and electronic applications.

Anions↗
DOE OSTI2026

A study of silver acetate under extreme conditions

With the aim of exploring chemical systems that may undergo metallization when irradiated with hard X-rays, we selected silver acetate (AgC 2 H 3 O 2 ) for the subject of this study. X-ray-induced decomposition of silver acetate under ambient and high-pressure conditions was observed in a diamond anvil cell (DAC), leading to the formation of metallic nanograins of silver at ambient pressure and 1.65 GPa. At 4 GPa, no decomposition was observed. The Avrami kinetics equation also provides information about novel structural formation at ambient pressure and 1.65 GPa. By modeling of the XRD data, it was found that the size of the silver nanocrystallites formed at 1.65 GPa pressure steadily increased to ∼5 nm after 600 min of X-ray irradiation as determined by applying the Scherrer equation to the diffraction peak widths. Time-resolved X-ray diffraction (XRD) revealed pressure-dependent kinetics, demonstrating that coupling pressure with irradiation enables controlled photochemical pathways in this model system. Concurrent with previous studies, the application of high pressure (HP) can be considered as a means of controlling X-ray synthetic photochemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Carboxylic acid induced restructuring of the Fe 3 O 4 (001) surface

The redox properties of Fe 3 O 4 surfaces are central to many catalytic processes and enable dynamic, reduction-induced morphological restructuring during reactions. Here, we investigate the structural changes of the Fe 3 O 4 (001) surface during the decomposition of formic and acetic acids using scanning tunneling microscopy, X-ray photoelectron spectroscopy, and density functional theory (DFT) calculations. Both acids readily deprotonate, forming ordered carboxylate overlayers on the surface. Product formation pathways involve the removal of lattice oxygen, resulting in extensive surface restructuring. For formic acid, only a modest level of surface oxygen removal (∼3%) is observed, resulting in elongated pits along the octahedral Fe rows and exhibiting an aspect ratio of ∼3. In contrast, acetic acid induces more extensive reduction, with the removal of ∼20% of surface oxygen, yielding significantly larger pits while maintaining a similar aspect ratio. Repeated exposure to acetic acid further enlarges the pits, indicating preferential etching at step edges. DFT calculations reveal a mechanistic sequence in which lattice oxygen removal destabilizes adjacent Fe atoms, promoting their migration into the bulk and subsequent pit propagation and step edge formation. Together, these findings provide atomistic insights into the coupling between carboxylic acid conversion and oxide surface restructuring, underscoring the strong interplay between redox chemistry and morphological changes on catalytically active Fe 3 O 4 surfaces.

Ortiz-Garcia, José J. [Pacific Northwest National ↗
DOE OSTI2025

Modeling the effects of active wake mixing on wake behavior through large-scale coherent structures

The use of active wake mixing (AWM) to mitigate downstream turbine wakes has created new opportunities for reducing power losses in wind farms. However, many current analytical or semi-empirical wake models do not capture the flow instabilities that are excited through the blade pitch actuation. In this work, we develop a framework, which accounts for the impacts of the large-scale coherent structures and turbulence on the mean flow, for modeling AWM. The framework uses a triple-decomposition approach for the unsteady flow field and models the mean flow and fine-scale turbulence with a parabolized Reynolds-averaged Navier–Stokes (RANS) system. The wave components are modeled using a simplified spatial linear stability formulation that captures the growth and evolution of the coherent structures. Comparisons with high-fidelity large eddy simulations (LESs) of the turbine wakes showed that this framework was able to capture the additional wake mixing and faster wake recovery in the far-wake regions for both the pulse and helix AWM strategies with minimal computational expense. In the near-wake region, some differences are observed in both the RANS velocity profiles and initial growth of the large-scale structures, which may be due to some simplifying assumptions used in the model.

17 WIND ENERGY↗
NASA NTRS1987

A time domain technique for mechanism extraction

The properties of scattered fields from a structure can be better evaluated from the characteristics of the individual scatterers. Decomposition techniques can be classified either as a matrix or an integral formulation. With either formulation, aspect pattern of frequency information of a scattering center can be obtained. Emphasis is placed on an integral (time domain) isolation extraction technique to obtain the frequency characteristics of scattering mechanisms. This technique has its origins in the time domain interpretation of scattered fields.

Dominek, Allen K.↗
NASA NTRS1989

Characteristic-eddy decomposition of turbulence in a channel

Lumley's proper orthogonal decomposition technique is applied to the turbulent flow in a channel. Coherent structures are extracted by decomposing the velocity field into characteristic eddies with random coefficients. A generalization of the shot-noise expansion is used to determine the characteristic eddies in homogeneous spatial directions. Three different techniques are used to determine the phases of the Fourier coefficients in the expansion: (1) one based on the bispectrum, (2) a spatial compactness requirement, and (3) a functional continuity argument. Similar results are found from each of these techniques.

Moin, Parviz↗
NASA NTRS1992

A hybrid formulation of a component mode synthesis method

Component mode synthesis is a substructuring technique frequently employed in structural dynamics. In this method, a given structure is subdivided into components or substructures, each of which is analyzed independently for natural frequencies and for mode shapes. The substructure mode shapes are then assembled to give displacement shapes or load patterns of the original structure. An analytical justification of the basic concept is presented using spectral decompositions, and a variant substructuring approach where intersubstructure continuity is enforced in a weak form is derived. This leads to a hybrid formulation of the basic method which is particularly suitable for assembling heterogeneous substructures and analyzing nonconforming and incompatible finite element substructure models. For problems where both the basic and hybrid methods are applicable, the hybrid variant can be computationally more advantageous.

Farhat, Charbel↗
NASA NTRS1992

Some practicable applications of quadtree data structures/representation in astronomy

Development of quadtree as hierarchical data structuring technique for representing spatial data (like points, regions, surfaces, lines, curves, volumes, etc.) has been motivated to a large extent by storage requirements of images, maps, and other multidimensional (spatially structured) data. For many spatial algorithms, time-efficiency of quadtrees in terms of execution may be as important as their space-efficiency concerning storage conditions. Briefly, the quadtree is a class of hierarchical data structures which is based on the recursive partition of a square region into quadrants and sub-quadrants until a predefined limit. Beyond the wide applicability of quadtrees in image processing, spatial information analysis, and building digital databases (processes becoming ordinary for the astronomical community), there may be numerous further applications in astronomy. Some of these practicable applications based on quadtree representation of astronomical data are presented and suggested for further considerations. Examples are shown for use of point as well as region quadtrees. Statistics of different leaf and non-leaf nodes (homogeneous and heterogeneous sub-quadrants respectively) at different levels may provide useful information on spatial structure of astronomical data in question. By altering the principle guiding the decomposition process, different types of spatial data may be focused on. Finally, a sampling method based on quadtree representation of an image is proposed which may prove to be efficient in the elaboration of sampling strategy in a region where observations were carried out previously either with different resolution or/and in different bands.

Pasztor, L.↗
NASA NTRS1998

3D Navier-Stokes Time Accurate Solutions Using Multipartitioning Parallel Computation Methodology

A parallel CFD code solving 3D time accurate Navier-Stokes equations with multipartitioning parallel Methodology is being developed in collaboration with Ohio State University within the Air Vehicle Directorate, at Wright Patterson Air Force Base. The advantage of the multipartitioning parallel method is that the domain decomposition will not introduce domain boundaries for the implicit operators. A ring structure data communication is employed so that the implicit time accurate method can be implemented for multi-processors with the same accuracy as for the single processor. No sub-iteration is needed at the domain boundaries. The code has been validated for some typical unsteady flows, which include Coutte Flow, flow passing a cylinder. The code now is being employed for a large scale time accurate wall jet transient flow computation. 'ne preliminary results are promising. The mesh has been refined to capture more details of the flow field. The mesh refinement computation is in progress and would be difficult to successfully implement without the parallel computation techniques used. A modified version of the code with more efficient inversion of the diagonalized block matrix is currently being tested.

Zha, Ge-Cheng↗
NASA NTRS2001

Upward Flame Spread Over Thin Solids in Partial Gravity

The effects of partial-gravity, reduced pressure, and sample width on upward flame spread over a thin cellulose fuel were studied experimentally and the results were compared to a numerical flame spread simulation. Fuel samples 1-cm, 2-cm, and 4-cm wide were burned in air at reduced pressures of 0.2 to 0.4 atmospheres in simulated gravity environments of 0.1-G, 0.16-G (Lunar), and 0.38-G (Martian) onboard the NASA KC-135 aircraft and in normal-gravity tests. Observed steady flame propagation speeds and pyrolysis lengths were approximately proportional to the gravity level. Flames spread more quickly and were longer with the wider samples and the variations with gravity and pressure increased with sample width. A numerical simulation of upward flame spread was developed including three-dimensional Navier-Stokes equations, one-step Arrhenius kinetics for the gas phase flame and for the solid surface decomposition, and a fuel-surface radiative loss. The model provides detailed structure of flame temperatures, the flow field interactions with the flame, and the solid fuel mass disappearance. The simulation agrees with experimental flame spread rates and their dependence on gravity level but predicts a wider flammable region than found by experiment. Some unique three-dimensional flame features are demonstrated in the model results.

Feier, I. I.↗
NASA NTRS1987

Re-analysis procedure based on the mixed formulation

An analysis procedure is presented for large-scale structural systems, with large numbers of degrees of freedom and design variables. The procedure uses a mixed formulation with the fundamental unknowns consisting of both stress and displacement parameters. Other elements of the procedure include: (1) lumping the design variables into a single tracing parameter; (2) operator splitting or additive decomposition of different arrays in the finite element equations into the corresponding arrays of the original structure plus correction terms; and (3) application of a reduction method through the use of the finite element method and the classical Bubnov-Galerkin technique. The re-analysis procedure is applied to the linear static and free vibration problems of plate and shell structures.

Noor, Ahmed K.↗
DOE OSTI2024

A flexible class of priors for orthonormal matrices with basis function-specific structure

Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly factor the original data into the product of orthonormal basis functions and weights, where each basis function represents an independent feature of the data. However, the basis functions in these factorizations are typically computed using algorithmic methods that cannot quantify uncertainty or account for basis function correlation structure a priori. While there exist Bayesian methods that allow for a common correlation structure across basis functions, empirical examples motivate the need for basis function-specific dependence structure. We propose a prior distribution for orthonormal matrices that can explicitly model basis function-specific structure. The prior is used within a general probabilistic model for singular value decomposition to conduct posterior inference on the basis functions while accounting for measurement error and fixed effects. We discuss how the prior specification can be used for various scenarios and demonstrate favorable model properties through synthetic data examples. Finally, we apply our method to two-meter air temperature data from the Pacific Northwest, enhancing our understanding of the Earth system’s internal variability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Deciphering Chemical/Electrochemical Compatibility of Li 3 InCl 6 in 5.2 V High-Voltage LiCoO 2 All-Solid-State Batteries

Large interfacial resistance is a widely recognized impediment to the advancement of high-voltage, all-solid-state batteries. However, a comprehensive understanding of the fundamental cause behind the interfacial resistance between solid electrolytes and typical layered oxide cathodes has not yet been achieved. Here, we investigated the high-voltage stability of Li 3 InCl 6 and elucidated the underlying interfacial electrochemical reactions between LiCoO 2 and Li 3 InCl 6 . Further, the pairing of Li 3 InCl 6 with LiCoO 2 exhibited a superior capacity retention of 73.6% even at 5.2 V, much higher than 28.2% charged at 4.6 V in lithium-ion batteries after 70 cycles. The enhanced high-voltage stability of ASSBs is attributed to the stable interface formed between LiCoO 2 and Li 3 InCl 6 and the reinforced surface and bulk structure stability. On the other hand, the ultrahigh voltage still causes the partial decomposition of Li 3 InCl 6 and generates interfacial compounds such as InClO and cobalt and indium chlorides/oxides.

25 ENERGY STORAGE↗
NASA NTRS1986

Dynamics of binary phase separation in liquid He-3-He-4 mixtures

Binary phase-separation dynamics in liquid mixtures of He-3 and He-4 has been investigated near the tricritical point with laser-light scattering techniques. Rapid decompression of the mixtures results in quenches into the miscibility gap so that both the metastable and unstable (spinodal) regions can be probed. Quenches into the unstable region allowed measurements of the normalized dynamic structure factor S(k,t) that confirm the dynamical scaling hypotheses for spinodal decomposition. Measurements made for concentrations well away from the tricritical value show different behavior and suggest the presence of a spinodal boundary. Forward scattering intensities for shallow quenches probe nucleation phenomena and permit quantitative measurements of anomalous super-cooling as a function of quench rate. Comparisons with data in organic binary mixtures are given.

Hoffer, J. K.↗
NASA NTRS1987

Evaluation of flow topology from numerical data

Results obtained from numerical calculations and modern (optical) diagnostics are often too complicated for manual inspection, manipulation and display. A simpler but still accurate description of these results is needed to facilitate data understanding. The paper discusses preliminary investigations into methods for the decomposition of 2-D and 3-D fluid flow data bases into elementary structures for purposes of description, analysis and comparison. An approach which involves the development of scene-like representation of the flow topology is presented. Using features such as critical points and dividing streamlines as a basis, a representation of the global topology of the flow is generated. The topology is then represented by a graph with the various structures represented by the nodes and their relationships in the flow by the connecting lines of the graph. Once the flow field has been placed in this form, it can be studied and compared with other data sets using techniques of syntactic pattern recognition or displayed using 3-D graphics techniques.

Hesselink, Lambertus↗