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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Understanding the Role of Lithium Iodide in Lithium–Oxygen Batteries

Lithium–oxygen (Li–O 2 ) batteries possess a high theoretical energy density, which means they could become a potential alternative to lithium-ion batteries. Nevertheless, the charging process of Li–O 2 batteries requires much higher energy, due to the insulating nature of the discharge product. It has been revealed that the anion additive, lithium iodide (LiI), can tune the cell chemistry to form lithium hydroxide (LiOH) as the product and facilitate the kinetics during the charging process. Although numerous studies have been reported, the role of this additive is still under investigation. Herein, the recent advances focusing on the use of LiI in Li–O 2 batteries are reviewed, its catalytic behavior on discharge and charge is discussed, and its synergistic effect with water is understood. Here, the ambiguity existing among the studies are also revealed, and solutions to the current issues are introduced.

25 ENERGY STORAGE↗
DOE OSTI2026

Accelerated creep profiling: a high-throughput thermal- and stress-gradient approach applied to additive and wrought stainless steel

Here, this study investigates logarithmic creep behavior at temperatures near room temperature in wrought and additively manufactured (AM) 316 L austenitic stainless steel. A novel high-throughput (HiTp) methodology employed thermal gradients to obtain stress- and temperature-dependence of creep behavior. The findings, based on 104 two-week creep tests, reveal significant differences in creep response between wrought and AM materials. Compared to the wrought material, the AM material exhibited a higher activation energy and a lower activation volume. These differences were attributed to the materials’ distinct microstructural features, e.g., dislocation cell structures and precipitate distributions, which alter the susceptibility to dislocation glide creep, particularly at stresses below the yield stress. The HiTp methodology provides both an accelerated determination of low-temperature creep mechanisms, offering critical data for the design and optimization of alloys in near-ambient, high stress applications.

316 L Stainless steel↗
DOE OSTI2021

NF-κB Blockade by NEMO Binding Domain Peptide Ameliorates Inflammation and Neurobehavioral Sequelae After Cranial Radiation Therapy in Juvenile Mice

Cranial radiation therapy (CRT) is a common treatment for pediatric brain tumor patients. However, side effects include significant neurobehavioral dysfunction in survivors. This dysfunction may in part be caused by inflammation, including increased production of tumor necrosis factor alpha (TNFα) and its receptor TNFR1, which can activate the nuclear factor kappa light-chain enhancer of activated B cells (NF-κB). The TNFα blockade abrogates this inflammatory response, although it presents immunologic risks. Thus, modulation of pathway subsets may be preferable. Here, we test whether inhibition of NF-κB activation using an NF-κB essential modulator binding domain (NBD) peptide mitigates CRT-induced neuroinflammation and improves behavioral outcomes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Exploring Responses of Contact Kelvin Probe Force Microscopy in Triple-Cation Double-Halide Perovskites

Hybrid organic–inorganic perovskite (HOIP) solar cells have undergone unprecedentedly rapid improvement in power conversion efficiencies during the last decade, but controversy remains regarding the role of local phenomena and heterogeneity in grain by grain. These challenges in turn necessitate understanding the fundamental mechanisms operating at individual grains and exploring how these mechanisms give rise to the collective behaviors of the films. Although numerous efforts have targeted local phenomena in these materials using classical scanning probe microscopy modalities, the measurements remain difficult to interpret due to intrinsic coupling between possible ferroelectric, ion migration, bulk and surface electrochemical phenomena, and the effects of light on these behaviors. Here, we explore the electromechanical responses in (Cs 0.05 FA 0.85 MA 0.15 )Pb(I 0.85 Br 0.15 ) 3 perovskite thin film in the dark and under illumination using band excitation-piezoresponse force microscopy (BE-PFM). To identify and separate ferroic, electrostatic, and electrochemical responses, we utilize contact-Kelvin probe force microscopy (cKPFM). The cKPFM responses show weak variability with morphological features in the dark, while such variability significantly increases under illumination. Deconvolution of the cKPFM responses via principal component analysis (PCA) shows heterogeneity in grain to grain possibly due to variation in migration and segregation of halide ions in mixed perovskites at specific grains. Further, we propose an electrostatic mechanism based on the physics of semiconductors, which can directly link the observed cKPFM behaviors with the ionic and electronic density of states (DOS) and their time dynamics. Here, these findings suggest that cKPFM is a powerful probe of local ionic behaviors on the nanoscale, both in HOIPs and other materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Silicon materials task of the Low Cost Solar Array Project: Effect of impurities and processing on silicon solar cells

The effects of impurities and processing on the characteristics of silicon and terrestrial silicon solar cells were defined in order to develop cost benefit relationships for the use of cheaper, less pure solar grades of silicon. The amount of concentrations of commonly encountered impurities that can be tolerated in typical p or n base solar cells was established, then a preliminary analytical model from which the cell performance could be projected depending on the kinds and amounts of contaminants in the silicon base material was developed. The impurity data base was expanded to include construction materials, and the impurity performace model was refined to account for additional effects such as base resistivity, grain boundary interactions, thermal processing, synergic behavior, and nonuniform impurity distributions. A preliminary assessment of long term (aging) behavior of impurities was also undertaken.

Hopkins, R. H.↗
NASA NTRS1993

Three-dimensional unstructured grid Euler method applied to turbine blades

Flow through a turbine annular cascade is calculated using a three-dimensional Euler method based on unstructured tetrahedral meshes. The equations are integrated in time using an explicit Runge-Kutta time-stepping scheme. The inviscid flux terms are discretized using a cell-centered finite-volume formulation with upwind flux-difference splitting. The tetrahedral meshes around the turbine blade are generated using an advancing-front technique with forced geometric periodicity between the blades. Good agreement is obtained between the present calculation and the experiment for both surface pressure distribution and flow behavior in the passage between the blades, demonstrating the capability of the present methodology for turbomachinery flow applications.

Kwon, Oh J.↗
NASA NTRS2017

A Compilation of MATLAB Scripts and Functions for MACGMC Analyses

The primary aim of the current effort is to provide scripts that automate many of the repetitive pre- and post-processing tasks associated with composite materials analyses using the Micromechanics Analysis Code with the Generalized Method of Cells. This document consists of a compilation of hundreds of scripts that were developed in MATLAB (The Mathworks, Inc., Natick, MA) programming language and consolidated into 16 MATLAB functions. (MACGMC). MACGMC is a composite material and laminate analysis software code developed at NASA Glenn Research Center. The software package has been built around the generalized method of cells (GMC) family of micromechanics theories. The computer code is developed with a user-friendly framework, along with a library of local inelastic, damage, and failure models. Further, application of simulated thermo-mechanical loading, generation of output results, and selection of architectures to represent the composite material have been automated to increase the user friendliness, as well as to make it more robust in terms of input preparation and code execution. Finally, classical lamination theory has been implemented within the software, wherein GMC is used to model the composite material response of each ply. Thus, the full range of GMC composite material capabilities is available for analysis of arbitrary laminate configurations as well. The pre-processing tasks include generation of a multitude of different repeating unit cells (RUCs) for CMCs and PMCs, visualization of RUCs from MACGMC input and output files and generation of the RUC section of a MACGMC input file. The post-processing tasks include visualization of the predicted composite response, such as local stress and strain contours, damage initiation and progression, stress-strain behavior, and fatigue response. In addition to the above, several miscellaneous scripts have been developed that can be used to perform repeated Monte-Carlo simulations to enable probabilistic simulations with minimal manual intervention. This document is formatted to provide MATLAB source files and descriptions of how to utilize them. It is assumed that the user has a basic understanding of how MATLAB scripts work and some MATLAB programming experience.

Materials Engineering↗
DOE OSTI2023

Unraveling capacity fading in lithium-ion batteries using advanced cyclic tests: A real-world approach

Battery lifespan estimation is essential for effective battery management systems, aiding users and manufacturers in strategic planning. However, accurately estimating battery capacity is complex, owing to diverse capacity fading phenomena tied to factors such as temperature, charge-discharge rate, and rest period duration. In this work, we present an innovative approach that integrates real-world driving behaviors into cyclic testing. Unlike conventional methods that lack rest periods and involve fixed charge-discharge rates, our approach involves 1000 unique test cycles tailored to specific objectives and applications, capturing the nuanced effects of temperature, charge-discharge rate, and rest duration on capacity fading. This yields comprehensive insights into cell-level battery degradation, unveiling growth patterns of the solid electrolyte interface (SEI) layer and lithium plating, influenced by cyclic test parameters. Here, the results yield critical empirical relations for evaluating capacity fading under specific testing conditions.

25 ENERGY STORAGE↗
DOE OSTI2025

Comparative study between experimental measurements and model predictions of bubble rise velocity in molten LiCl-KCl

This research investigated the shape and rise velocities of gas bubbles (helium, nitrogen, argon, and krypton) in molten LiCl-KCl at 500 °C using a specialized optical visualization apparatus. The apparatus features a custom quartz rectangular prism cell housed in a furnace, enabling the application of the shadowgraph measurement technique. Bubbles with diameters between 0.45 and 3.2 mm were produced via a capillary, and their equivalent diameters and rise velocities were analyzed using high-resolution imaging and centroid tracking algorithms. Important non-dimensional parameters were calculated to characterize behavior. Bubbles with 0.03 < Eo < 1.32, 17 < Re < 718, and Mo order of 10 -11 were generated in the molten LiCl-KCl, revealing that bubbles with diameters less than 1.46 mm remain spherical, whereas those with larger diameters are ellipsoidal. The transition and oscillation onset for bubble shape occurred at larger diameters than those previously observed in air–water systems. Comparative analysis of the gas-molten salt data against existing air–water bubble rise velocity correlations highlighted inaccuracies in predictions, particularly across the different bubble regimes. An existing correlation was calibrated to the molten salt data to improve the bubble velocity predictions. In conclusion, this study contributes essential experimental data for the design and safety evaluation of molten salt reactors and offers insights for the optimization of sparge systems for fission product removal.

Bubble rise velocity↗
DOE OSTI2020

Tuning energy barriers by doping 2D group-IV monochalcogenides

Structural degeneracies underpin the ferroic behavior of anisotropic next-generation two-dimensional materials and lead to peculiar two-dimensional structural transformations under external fields, charge doping, and/or temperature. The most direct indicator of the ease of these transformations is an elastic energy barrier, defined as the energy difference between the (degenerate) structural ground state unit cell and a unit cell with an increased structural symmetry. Proximity of a two-dimensional material to a bulk substrate can affect the magnitude of the critical fields and/or temperature at which these transformations occur, with the first effect being a relative charge transfer, which could trigger a structural quantum phase transition. With this physical picture in mind, we report the effect of modest charge doping (within -0.2 and +0.2 electrons per unit cell) on the elastic energy barrier J s of ferroelastic black phosphorene and nine ferroelectric/ferroelastic monochalcogenide monolayers. J s is the energy needed to create a Pnm2 1 →P4/nmm two-dimensional structural transformation, and it is sensitive to the orbital character of the electronic charge added or removed. Similar to the effect on the elastic energy barrier of ferroelastic SnO monolayers, group-IV monochalcogenide monolayers show a tunable elastic energy barrier for similar amounts of doping, and a decrease (increase) of J s can be engineered under a modest hole (electron) doping of not more than one-tenth of an electron or a hole per atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Improved internal short circuit models for thermal runaway simulations in lithium-ion batteries

Thermal runaway (TR) modeling is one of the primary tools that can be used to overcome challenges associated with lithium-ion battery (LIB) safety. Among all LIB accidents that have occurred over the past decade, Internal Short Circuit (ISC) remains the most common trigger mechanism. Many available models in the literature either use a simplified approach to simulate ISC or completely ignore its contribution. The aim of this study is to understand the nature of the heat released for different types of ISC scenarios, including aluminum-anode, anode–cathode, and copper-cathode ISC. We study ISC behavior using a coupled electrochemical–thermal model with an integrated TR chemical kinetics solver built in the COMSOL Multiphysics framework. The time duration of heat release and the magnitude of the peak ISC current are studied as functions of parameters such as the size of the penetrating filament and the capacity of the cell. The numerical results are used to build an empirical model validated against the published experimental TR propagation data. Our model can be successfully used as a viable low-cost substitute in lower order (lumped) TR simulations to enable TR prevention and mitigation.

Singh, Bakhshish Preet (ORCID:0000000264751992)↗
NASA NTRS1984

Periodic binary sequence generators: VLSI circuits considerations

Feedback shift registers are efficient periodic binary sequence generators. Polynomials of degree r over a Galois field characteristic 2(GF(2)) characterize the behavior of shift registers with linear logic feedback. The algorithmic determination of the trinomial of lowest degree, when it exists, that contains a given irreducible polynomial over GF(2) as a factor is presented. This corresponds to embedding the behavior of an r-stage shift register with linear logic feedback into that of an n-stage shift register with a single two-input modulo 2 summer (i.e., Exclusive-OR gate) in its feedback. This leads to Very Large Scale Integrated (VLSI) circuit architecture of maximal regularity (i.e., identical cells) with intercell communications serialized to a maximal degree.

Perlman, M.↗
NASA NTRS1985

A systems analysis of the erythropoietic responses to weightlessness. Volume 1: Mathematical model simulations of the erythropoietic responses to weightlessness

Theoretical responses to weightlessness are summarized. The studies include development and validation of a model of erythropoiesis regulation, analysis of the behavior of erythropoiesis under a variety of conditions, simulations of bed rest and space flight, and an evaluation of ground-based animal studies which were conducted as analogs of zero-g. A review of all relevant space flight findings and a set of testable hypotheses which attempt to explain how red cell mass decreases in space flight are presented. An additional document describes details of the mathematical model used in these studies.

Leonard, J. I.↗
NASA NTRSDate not supplied

In-situ Nanoscale Ablation

An understanding of the ablation of carbon-based materials is crucial to modeling the behavior of atmospheric entry spacecrafts equipped with thermal protection systems (TPS).Carbon is the backbone of TPS systems such as PICA (phenolic-impregnated carbon ablator).Therefore in the present work we study ablation of highly oriented pyrolytic graphite (HOPG)in oxygen at temperatures up to 1000°C done within a gas reaction cell housed in a scanning transmission electron microscope (STEM). Observation of the HOPG oxidation on specimens sectioned parallel and normal to the carbon basal planes in the presence of oxygen are reported.Pitting caused by residual oxygen and/or platinum particles from the sectioning process was observed before oxygen gas flow was established at 750°C in the specimen sectioned with the carbon basal planes parallel to the beam direction. Introduction of oxygen flow caused rapid oxidation moving in a uniform front that completely consumed the HOPG in approximately 1.5minutes. The specimen sectioned with the carbon basal planes normal to the beam direction did not show the same pitting phenomenon but exhibited rapid oxidation at 1000°C that proceeded in a uniform front and completed in approximately 1 minute. All specimens tested had a husk resembling the original specimen shape left over after oxidation. It is concluded that this husk is most likely ash impurity from the HOPG or impurities from the sectioning process or E-chip. A residual gas analyszer (RGA) was successfully used to monitor gas flows during the experiments but was yet unsuccessful in monitoring oxidation gas products produced during the experiment.Future studies will optimize the RGA setup in order to maximize the potential for detecting these species. These in-situ studies successfully show how this highly ordered carbon ablates on a nano- and micro-scopic length scale and can be used to provide fundamental understanding of carbon ablation that can be used to design the next-generation of TPS systems.

Nanoscale Ablation↗
DOE OSTI2025

Significant Efficiency Enhancements in Non‐Y Series Acceptors by the Addition of Outer Side Chains

Abstract Most current highly efficient organic solar cells utilize small molecules like Y6 and its derivatives as electron acceptors in the photoactive layer. In this work, a small molecule acceptor, SC8‐IT4F, is developed through outer side chain engineering on the terminal thiophene of a conjugated 6,12‐dihydro‐dithienoindeno[2,3‐d:2′,3′‐d′]‐s‐indaceno[1,2‐b:5,6‐b′]dithiophene (IDTT) central core. Compared to the reference molecule C8‐IT4F, which lacks outer side chains, SC8‐IT4F displays notable differences in molecule geometry (as shown by simulations), thermal behavior, single‐crystal packing, and film morphology. Blend films of SC8‐IT4F and the polymer donor PM6 exhibit larger carrier mobilities, longer carrier lifetimes, and reduced recombination compared to C8‐IT4F, resulting in improved device performance. Binary photovoltaic devices based on the PM6:SC8‐IT4F films reveal an optimal efficiency over 15%, which is one of the best values for non‐Y type small molecule acceptors (SMAs). The resultant devices also show better thermal and operational stability than the control PM6:L8‐BO devices. SC8‐IT4F and its blend exhibit a higher relative degree of crystallinity and π coherence length, compared to C8‐IT4F samples, beneficial for charge transport and device performance. The results indicate that outer side chain engineering on existing small electron acceptors can be a promising molecular design strategy for further pursuing high‐performance organic solar cells.

He, Qiao [Department of Chemistry and Centre for P↗
DOE OSTI2023

Kinetic simulation of a 50 mTorr capacitively coupled argon discharge over a range of frequencies and comparison to experiments

The effect of driving frequency in the range of 13.56–73 MHz on electron energy distribution and electron heating modes in a 50 mTorr capacitively coupled argon plasma discharge is studied using 1D-3V particle-in-cell simulations. Calculated electron energy probability functions exhibit three distinct “temperatures” for low-, mid-, and high-energy electrons at all the studied driving frequencies. When compared to published experimental data, the calculated probability functions show a reasonable agreement for the energy range resolved in the measurements (about 2–10 eV). Discrepancies due to limitations in experimental energy resolution outside this range lead to differences between computational and experimental values of the electron number density determined from the distribution functions, and the predicted effective electron temperature is within 25% of experimental values. The impedance of the discharge is interpreted in terms of a homogeneous equivalent circuit model, and the driving frequency dependence of the inferred combined sheath thickness is found to obey a known, theoretically derived, power law. The average power transferred from the field to the electrons (electron heating) is computed, and a region of negative heating near the sheath edge, particularly at higher driving frequencies, is identified. Analysis of the electron momentum equation shows that electron inertia, which on temporal averaging would be zero in a linear regime, is responsible for negative values of power deposition near the sheath edge at high driving frequencies due to the highly nonlinear behavior of the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

4D insights into lithium-ion battery sidewall rupture during thermal runaway

Thermal runaway (TR), characterized by rapid exothermic reactions, presents a serious safety risk in lithium-ion batteries (LiBs). External triggers such as high temperatures, mechanical abuse, or internal short circuits (ISCs) can initiate TR, often resulting in sidewall rupture, which may escalate to catastrophic battery pack failure. In this study, we developed and applied high-speed synchrotron imaging techniques to investigate sidewall rupture mechanisms in LiBs subjected to different triggering scenarios. Using in situ 4D tomographic imaging, we visualized the dynamic evolution of sidewall rupture with high spatial and temporal resolution. The results revealed distinct failure behaviors linked to each trigger, underscoring the complex and condition-specific nature of sidewall breach and battery failure. These insights highlight the critical importance of implementing tailored safety strategies across diverse applications. Our findings demonstrate the powerful potential of synchrotron high-speed tomography as a diagnostic tool for advanced safety testing and cell qualification.

25 ENERGY STORAGE↗
DOE OSTI2025

Orientational Disorder of NH3 in Hexammine Magnesium Borohydride

Hexammine magnesium borohydride, Mg(NH3)6(BH4)2, consists of adducted NH3 molecules locked in a matrix of Mg cations and borohydride anions. It is a candidate material for hydrogen storage, with 16.8 wt % hydrogen stored in both the NH3 and borohydride anions. It may also be of interest as an Mg2+-conducting electrolyte in solid-state batteries. Its crystal structure has, until now, eluded a proper structural solution due to ambiguity regarding the NH3 position and behavior. In this work, we show using synchrotron X-ray diffraction that the room-temperature structure can be solved only with a model assuming the orientational disorder of ammonia molecules within the crystal structure. Cooling the sample to 120 K yields additional Bragg peaks, which can be solved only with a unit cell expansion consistent with the freezing of the orientational freedom of ammonia molecules. Using this insight from the structure solution, we performed a full assignment of the vibrational modes in the room-temperature infrared spectrum.

08 HYDROGEN↗