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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantitative relationships between film morphology, charge carrier dynamics, and photovoltaic performance in bulk-heterojunction binary vs. ternary acceptor blends

Addressing pertinent and perplexing questions regarding why nonfullerene acceptors (NFAs) promote higher power conversion efficiencies (PCEs) than traditional fullerenes and how photoactive bulk heterojunction (BHJ) film morphology, charge photogeneration, and recombination dynamics dictate solar cell performance have stimulated many studies of polymer solar cells (PSCs), yet quantitative relationships remain limited. Better understanding in these areas offers the potential to advance materials design and device engineering, afford higher PCEs, and ultimate commercialization. Here we probe quantitative relationships between BHJ film morphology, charge carrier dynamics, and photovoltaic performance in model binary and ternary blend systems having a wide bandgap donor polymer, a fullerene, and a promising NFA. We show that optimal PC 71 BM incorporation in a PBDB-TF:ITIC-Th binary system matrix retains the original π-face-on orientation, ITIC-Th crystallinity and BHJ film crystallite dimensions, and reduces film upper surface ITIC-Th segregation. Such morphology changes together simultaneously increase hole (μ h ) and electron (μ e ) mobilities, facilitate light-activated ITIC-Th to PC 71 BM domain electron delocalization, reduce free charge carrier (FC) bimolecular recombination (BR) within PBDB-TF:ITIC-Th mixed regions, and increase FC extraction pathways viaPBDB-TF:PC 71 BM pairs. The interplay of these effects yields significantly enhanced inverted cell short-circuit current density (J SC ), fill factor (FF), and PCE. Unexpectedly, we also find that excessive PC 71 BM in the PBDB-TF:ITIC-Th binary system alters the PBDB-TF orientation to π-edge-on, increases large scale PC 71 BM-rich aggregations and BHJ upper surface PC 71 BM composition. Further, these morphology changes increase parasitic decay processes such as intersystem crossing from photoexcited PC 71 BM, compromising the J SC , FF, and PCE metrics. ITIC-Th X-ray diffraction reveals a unique sidechain-dominated molecular network with previously unknown sidechain-end group stacking, rationalizing the STEM and GIWAXS results, photophysics, and the high μ e . DFT computation reveals charge transfer networks within ITIC-Th crystallites, supporting excited-state electron delocalization from ITIC-Th to PC 71 BM. This structure–property understanding leads to a newly reported NFA blend with PCE near 17%.

14 SOLAR ENERGY↗
DOE OSTI2025

Multiscale Explanation of the Missing Gallium Vacancy in Gallium Arsenide

Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. Yet, after decades of experimental investigation, the immobile Ga vacancy continues to evade detection, raising the question: where is the Ga vacancy? Static first-principles calculations predict a Ga vacancy should be readily observed. We find that short-time dynamical evolution of primary defects is the key to explaining this conundrum. Using a dynamical multiscale atomistically informed device engineering (AIDE) method, we discover that during the initial displacement damage, the Ga vacancy (3-/2-) defect level pins the Fermi level near the midgap, producing oppositely charged vacancies and interstitials. Driven by Coulomb attraction, fast As interstitials preferentially annihilate Ga vacancies. The Ga vacancy population plummets below detectable limits—and the now unpinned Fermi level recovers—before being experimentally observed. This dynamical model solves the mystery of the missing Ga vacancy and reveals the importance of a multiscale approach to explore the dynamical chemical behavior in experimentally inaccessible short-time regimes.

Diaz, Leopoldo [Sandia National Laboratories (SNL-↗
DOE OSTI2023

Programming twist angle and strain profiles in 2D materials

Moiré superlattices in twisted two-dimensional materials have generated tremendous excitement as a platform for achieving quantum properties on demand. However, the moiré pattern is highly sensitive to the interlayer atomic registry, and current assembly techniques suffer from imprecise control of the average twist angle, spatial inhomogeneity in the local twist angle, and distortions caused by random strain. We manipulated the moiré patterns in hetero- and homobilayers through in-plane bending of monolayer ribbons, using the tip of an atomic force microscope. This technique achieves continuous variation of twist angles with improved twist-angle homogeneity and reduced random strain, resulting in moiré patterns with tunable wavelength and ultralow disorder. Our results may enable detailed studies of ultralow-disorder moiré systems and the realization of precise strain-engineered devices.

Science & Technology - Other Topics↗
DOE OSTI2026

Automation of Laser Plasma Focused Ion Beam Microscopy for Next-Gen Energy Materials

Automation can revolutionize the use of ultrafast laser ablation and plasma-focused ion beam (PFIB) techniques for high-throughput, reproducible cross-sectioning and various sample preparation in materials characterization. As these methods become essential for analyzing complex energy materials and next-generation devices, efficient, standardized workflows are needed to minimize variability and enhance precision. This work highlights our advancements in developing automated processes for sample preparation that integrates machine learning, workflow optimization, and large-scale data acquisition to improve efficiency and scalability in applications such as electrolyzers, photovoltaic cells, and microelectronics. To streamline cross-sectioning and lamella fabrication, we have implemented fully automated workflows that standardize laser ablation and PFIB milling sequences. These workflows incorporate pre-programmed protocols for material removal, alignment, and thinning, reducing user intervention and ensuring consistency across different sample types. Machine learning algorithms further enhance automation by predicting optimal milling strategies and adapting parameters based on material properties and sectioning requirements. This approach significantly improves throughput while maintaining the structural integrity of prepared samples for high-resolution imaging and analysis, including transmission electron microscopy. Beyond sample preparation, our automation platform enables the acquisition of large, high-resolution datasets through serial sectioning, image alignment, and 3D reconstruction. These automated routines facilitate multi-scale characterization, capturing structural and compositional details from the nanoscale to the device level. By reducing variability and increasing efficiency, our automated approach enhances defect analysis, failure diagnostics, and process optimization, accelerating advancements in materials research and device engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An out-of-distribution-aware autoencoder model for reduced chemical kinetics

While detailed chemical kinetic models have been successful in representing rates of chemical reactions in continuum scale computational fluid dynamics (CFD) simulations, applying the models in simulations for engineering device conditions is computationally prohibitive. To reduce the cost, data-driven methods, e.g., autoencoders, have been used to construct reduced chemical kinetic models for CFD simulations. Despite their success, data-driven methods rely heavily on training data sets and can be unreliable when used in out-of-distribution (OOD) regions (i.e., when extrapolating outside of the training set). In this paper, we present an enhanced autoencoder model for combustion chemical kinetics with uncertainty quantification to enable the detection of model usage in OOD regions, and thereby creating an OOD-aware autoencoder model that contributes to more robust CFD simulations of reacting flows.Here, we first demonstrate the effectiveness of the method in OOD detection in two well-known datasets, MNIST and Fashion-MNIST, in comparison with the deep ensemble method, and then present the OOD-aware autoencoder for reduced chemistry model in syngas combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

The current status of rehabilitation engineering

Mechanical and electrical engineering devices for paralytic patient care are discussed as they are applied to medical problems. These include means of preventing bedsores, mobility aids, upper extremity orthoses, and electrical stimulation.

Reswick, J. B.↗
NASA NTRS1997

Strain-Rate-Free Diffusion Flames: Initiation, Properties, and Quenching

For about a half century, the stabilization of a steady planar deflagration on a heat-sink-type flat-flame burner has been of extraordinary service for the theoretical modeling and diagnostic probing of combusting gaseous mixtures. However, most engineering devices and most unwanted fire involve the burning of initially unmixed reactants. The most vigorous burning of initially separated gaseous fuel and oxidizer is the diffusion flame. In this useful idealization (limiting case), the reactants are converted to product at a mathematically thin interface, so no interpenetration of fuel and oxidizer occurs. This limit is of practical importance because it often characterizes the condition of optimal performance (and sometimes environmentally objectionable operation) of a combustor. A steady planar diffusion flame is most closely approached in the laboratory in the counterflow apparatus. The utility of this simple-strain-rate flow for the modeling and probing of diffusion flames was noted by Pandya and Weinberg 35 years ago, though only in the last decade or so has its use become internationally common place. However, typically, as the strain rate a is reduced below about 20 cm(exp -1), and the diffusion-flame limit (reaction rate much faster than the flow rate) is approached, the burning is observed to become unstable in earth gravity. The advantageous steady planar flow is not available in the diffusion-flame limit in earth gravity. This is unfortunate because the typical spatial scale in a counterflow is (k/a)(sup 1/2), where k denotes a characteristic diffusion coefficient; thus, the length scale becomes large, and the reacting flow is particularly amenable to diagnostic probing, as the diffusion-flame limit is approached. The disruption of planar symmetry is owing the fact that, as the strain rate a decreases, the residence time (l/a) of the throughput in the counterflow burner increases. Observationally, when the residence time exceeds about 50 msec, the inevitably present convective (Rayleigh-Benard) instabilities, associated with hot-under-cold (flame-under-fresh-reactant) stratification of fluid in a gravitational field, have time to grow to finite amplitude during transit of the burner.

Fendell, Francis↗
NASA NTRS1999

Development of Three-Dimensional DRAGON Grid Technology

For a typical three dimensional flow in a practical engineering device, the time spent in grid generation can take 70 percent of the total analysis effort, resulting in a serious bottleneck in the design/analysis cycle. The present research attempts to develop a procedure that can considerably reduce the grid generation effort. The DRAGON grid, as a hybrid grid, is created by means of a Direct Replacement of Arbitrary Grid Overlapping by Nonstructured grid. The DRAGON grid scheme is an adaptation to the Chimera thinking. The Chimera grid is a composite structured grid, composing a set of overlapped structured grids, which are independently generated and body-fitted. The grid is of high quality and amenable for efficient solution schemes. However, the interpolation used in the overlapped region between grids introduces error, especially when a sharp-gradient region is encountered. The DRAGON grid scheme is capable of completely eliminating the interpolation and preserving the conservation property. It maximizes the advantages of the Chimera scheme and adapts the strengths of the unstructured and while at the same time keeping its weaknesses minimal. In the present paper, we describe the progress towards extending the DRAGON grid technology into three dimensions. Essential and programming aspects of the extension, and new challenges for the three-dimensional cases, are addressed.

Zheng, Yao↗
NASA NTRS2002

Overview of MSFC's Applied Fluid Dynamics Analysis Group Activities

This viewgraph report presents an overview of activities and accomplishments of NASA's Marshall Space Flight Center's Applied Fluid Dynamics Analysis Group. Expertise in this group focuses on high-fidelity fluids design and analysis with application to space shuttle propulsion and next generation launch technologies. Topics covered include: computational fluid dynamics research and goals, turbomachinery research and activities, nozzle research and activities, combustion devices, engine systems, MDA development and CFD process improvements.

Garcia, Roberto↗
NASA NTRS2004

Annual Research Briefs, 2004: Center for Turbulence Research

This report contains the 2004 annual progress reports of the Research Fellows and students of the Center for Turbulence Research in its eighteenth year of operation. Since its inception in 1987, the objective of the CTR has been to advance the physical understanding of turbulent flows and development of physics based predictive tools for engineering analysis and turbulence control. Turbulence is ubiquitous in nature and in engineering devices. The studies at CTR have been motivated by applications where turbulence effects are significant; these include a broad range of technical areas such as planetary boundary layers, formation of planets, solar convection, magnetohydrodynamics, environmental and eco systems, aerodynamic noise, propulsion systems and high speed transportation. Numerical simulation has been the predominant research tool at CTR which has required a critical mass of researchers in numerical analysis and computer science in addition to core disciplines such as applied mathematics, chemical kinetics and fluid mechanics. Maintaining and promoting this interdisciplinary culture has been a hallmark of CTR and has been responsible for the realization of the results of its basic research in applications. The first group of reports in this volume are directed towards development, analysis and application of novel numerical methods for ow simulations. Development of methods for large eddy simulation of complex flows has been a central theme in this group. The second group is concerned with turbulent combustion, scalar transport and multi-phase ows. The nal group is devoted to geophysical turbulence where the problem of solar convection has been a new focus of considerable attention recently at CTR.

Moin, Parviz↗
NASA NTRS2000

DRAGON Grid: A Three-Dimensional Hybrid Grid Generation Code Developed

Because grid generation can consume 70 percent of the total analysis time for a typical three-dimensional viscous flow simulation for a practical engineering device, payoffs from research and development could reduce costs and increase throughputs considerably. In this study, researchers at the NASA Glenn Research Center at Lewis Field developed a new hybrid grid approach with the advantages of flexibility, high-quality grids suitable for an accurate resolution of viscous regions, and a low memory requirement. These advantages will, in turn, reduce analysis time and increase accuracy. They result from an innovative combination of structured and unstructured grids to represent the geometry and the computation domain. The present approach makes use of the respective strengths of both the structured and unstructured grid methods, while minimizing their weaknesses. First, the Chimera grid generates high-quality, mostly orthogonal meshes around individual components. This process is flexible and can be done easily. Normally, these individual grids are required overlap each other so that the solution on one grid can communicate with another. However, when this communication is carried out via a nonconservative interpolation procedure, a spurious solution can result. Current research is aimed at entirely eliminating this undesired interpolation by directly replacing arbitrary grid overlapping with a nonstructured grid called a DRAGON grid, which uses the same set of conservation laws over the entire region, thus ensuring conservation everywhere. The DRAGON grid is shown for a typical film-cooled turbine vane with 33 holes and 3 plenum compartments. There are structured grids around each geometrical entity and unstructured grids connecting them. In fiscal year 1999, Glenn researchers developed and tested the three-dimensional DRAGON grid-generation tools. A flow solver suitable for the DRAGON grid has been developed, and a series of validation tests are underway.

Liou, Meng-Sing↗
NASA NTRS1962

The Theory of Pulsating Flow in Conical Nozzles

A knowledge of the dynamic characteristics of nozzles and orifices is important in many control and stability analyses of engineering devices. It is usual to assume that the instantaneous flow-rate, for a given set of inlet conditions and outlet pressure, is the same as the nontransient value for the same operating conditions. Recently, in connection with the stability analysis of an externally pressurized thrust bearing, the validity of this assumption was questioned. The analysis presented in this paper was undertaken to provide an answer. The present analysis applies to any fluid, liquid, or gas flowing into a simple conical nozzle. The amplitude and phase of the mass-flux response to a sinusoidally time-varying pressure fluctuation at the nozzle exit are determined. An approximate formula is given for these quantities in terms of the nozzle throat area, the solid angle subtended by the cone, the velocity of the fluid at the nozzle throat, the acoustic velocity at the throat, and the frequency of the pressure fluctuation.

Elrod, H. G., Jr.↗
NASA NTRS2022

Final Report - Hypergravity Effects on Chromatin Conformation and Nuclear Structure in Cultured Cells using High-throughput Sequencing

The conformation of the human genome is known to play an important role in transcriptional control of gene expression. Our aim is to assess whether exposure of cultured human cardiomyocytes to hypergravity can induce changes in chromatin organization as assayed by Hi-C proximity ligation technique. Hi-C is used to analyze chromatin interactions by using formaldehyde to crosslink regions of chromatin that are in close proximity. The DNA is then fragmented using a restriction enzyme and ligated under dilute conditions to favor intramolecular ligation of cross-linked fragments. Finally, the DNA is sequenced, allowing reconstruction of genomic structure. iCell cardiomyocyte cultures will be exposed to 40 g via an engineered device (incu-fuge) that allows for the chemical fixation of cells on a spinning centrifuge. Additionally, we plan on using fluorescence microscopy to analyze the nuclear and actin cytoskeletal conformation of cardiomyocytes post hypergravity exposure. We hypothesize that chromatin will rearrange in hypergravity conditions, both rapidly due to direct mechanical forces, as well as over longer time frames due to changes to structures necessary for transcriptional responses such as the de novo formation of promoter-enhancer loops. A negative result–no change between 1 g and hypergravity conditions–would nevertheless be an important data point in our understanding of the rheology of the nucleus, and how cells and cellular structures respond to different gravity fields. The cellular physiology of hypergravity has clinical relevance for spaceflight, and can further inform our understanding of microgravity physiology.

chromatin↗
DOE OSTI2024

Growth of Native Oxides of Niobium Thin Films for Superconducting Qubits with Etching Chemistry

Niobium thin films have been broadly applied in building superconducting qubits for quantum computing hardware. While improvements have been made by device engineering efforts, scaling the energy-sensitive quantum system requires materials study for further improvements. In this study, we performed XPS and ToF-SIMS analysis for Nb thin films across samples with different manufacturing techniques. By varying the air exposure time of the samples, this research comparatively investigates the chemical and depth profile of native oxides before and after the etching process. We observe a rapid logarithmic growth of oxide thickness across all samples and the dominant presence and growth of Niobium pentoxide in atomic percentage concentration on the surface. This comparative study provides insight into oxides mitigation strategies and correlation with qubits performance.

Lei, Zhicheng↗
DOE OSTI2024

New systems in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) serves as a common library of classes between applications developed for advanced reactor analysis, fusion device engineering, spent fuel cask analysis, geochemistry studies, among other fields. These applications drive the development of the framework to meet their needs. Systems in MOOSE group capabilities that share a common purpose and generally common code. They can be leveraged by all downstream applications, providing extensive code re-use and shared maintenance. They facilitate the discovery by new users of the classes meeting at least partially their needs, and offer the same opportunities for customization as other systems. The addition of a new system to MOOSE opens new ways of solving or discretizing nonlinear problems, of performing distributed postprocessing, and a plethora of other needs. While new systems can be introduced in downstream applications rather than at the framework level, the framework team monitors common needs across the community and often triggers their addition. Documentation, training material, development needs can be centralized, limiting duplicated work across the community. The last three years have seen a large expansion in the capabilities of MOOSE. The supporting role of the framework in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has created numerous feature requests to support neutronics, thermal hydraulics, computational fluid dynamics and thermo-mechanics simulations in the Griffin, SAM, Pronghorn and Bison applications respectively. Similarly, laboratory-directed research and development (LDRD) projects in additive manufacturing, high-Reynolds flow simulations, structure optimization also necessitate an expansion of the framework capabilities. This summary reports on the new systems created in MOOSE, their design, their capabilities and some of the relevant interfaces.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1974

Liquid rocket engine combustion stabilization devices

Combustion instability, which results from a coupling of the combustion process and the fluid dynamics of the engine system, was investigated. The design of devices which reduce coupling (combustion chamber baffles) and devices which increase damping (acoustic absorbers) are described. Included in the discussion are design criteria and recommended practices, structural and mechanical design, thermal control, baffle geometry, baffle/engine interactions, acoustic damping analysis, and absorber configurations.

Source record↗
NASA NTRS1985

Turbine engine variable geometry device

A variable geometry device for use with the turbine nozzle of a turbine engine of the type having a support housing and a combustion chamber contained within the support housing. A pair of spaced walls in the support housing define an annular and radially extending nozzle passageway. The outer end of the nozzle passageway is open to the combustion chamber while the inner end of the nozzle passageway is open to one or more turbine stages. A plurality of circumferentially spaced nozzle vanes are mounted to one of the spaced walls and protrude across the nozzle passageway. An annular opening is formed around the opposite spaced wall and an annular ring is axially slidably mounted within the opening. A motor is operatively connected to this ring and, upon actuation, axially displaces the ring within the nozzle passageway. In addition, the ring includes a plurality of circumferentially spaced slots which register with the nozzle vanes so that the vane geometry remains the same despite axial displacement of the ring.

Rogo, Casimir↗