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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Suppressing Cation Migration in Triple-Cation Lead Halide Perovskites

Ion migration represents an intrinsic instability of metal halide perovskite solar cells. In this work, we show that triple-cation FA x MA y Cs 1–x–y PbI 3 [FA + = (NH 2 ) 2 CH + , MA + = CH 3 NH 3 + ] active layers with mixed orthorhombic, post-perovskite (δ ortho -CsPbI 3 ), and cubic perovskite (α) phases (i.e., α/δ-phase FA x MA y Cs 1–x–y PbI 3 ) exhibit improved cation stability against applied bias relative to pure α-phase perovskites (i.e., FA 0.85 Cs 0.15 PbI 3 and FA 0.76 MA 0.15 Cs 0.09 PbI 3 ). Infrared photothermal heterodyne imaging and time-of-flight secondary ion mass spectrometry are used to visualize exclusive α-phase perovskite lateral device A + cation accumulation (depletion) at perovskite negative (positive) electrode interfaces. The resulting compositional heterogeneities lead to degradation. Operational stability testing of solar cells reveals similar degradation behavior; α/δ-phase FA x MA y Cs 1–x–y PbI 3 lateral devices/solar cells, by contrast, show improved stabilities. Enhanced α/δ-FA x MA y Cs 1–x–y PbI 3 stability is rationalized by δortho-phase inclusions, acting as barriers through which A + cations do not easily migrate. This study thus provides new insights into cation migration in FA x MAyCs 1–x–y PbI 3 perovskites and suggests a materials design strategy toward suppressing cation instabilities in hybrid perovskites.

14 SOLAR ENERGY↗
NASA NTRS1992

Computational study of transition front on a swept wing leading-edge model

The e(N) method is employed with Navier-Stokes calculations to study 3D supersonic boundary layers at the leading-edge region of swept wings with attention given to the conditions for linear stability. Mean-flow profiles are computed as solutions to the Navier-Stokes equations, and the e(N) method is used to identify the onset of the transition. Specific treatment is given to the identification of parameters which affect the transition such as free-stream Reynolds number, wall cooling, and boundary-layer suction levels. The boundary layer can be stabilized to below N=10 levels in all locations by utilizing distributed suction, and enhanced stabilization can also be achieved by employing wall cooling and reduced free-stream Reynolds numbers. This study presents key calculations for corresponding experimental investigations by shedding light on requirements for test conditions and measurement requirements.

Iyer, Venkit↗
DOE OSTI2023

Synthesis of Pyrimidine Modified Seleno–DNA as a Novel Approach to Antisense Candidate

Chemically modified antisense oligonucleotides (ASO) currently in pre–clinical and clinical experiments mainly focus on the 2’–position derivatizations to enhance stability and targeting affinity. Considering the possible incompatibility of 2’–modifications with RNase H stimulation and activity, we have hypothesized that the atom specific modifications on nucleobases can retain the complex structure and RNase H activity, while enhancing ASO's binding affinity, specificity, and stability against nucleases. Herein we report a novel strategy to explore our hypothesis by synthesizing the deoxynucleoside phosphoramidite building block with the seleno–modification at 5–position of thymidine, as well as its Se–oligonucleotides. Via X–ray crystal structural study, we found that the Se–modification was located in the major groove of nucleic acid duplex and didn't cause the thermal and structural perturbations. Surprisingly, our nucleobase–modified Se–DNAs were exceptionally resistant to nuclease digestion, while compatible with RNase H activity. In conclusion, this affords a novel avenue for potential anti–sense modification in the form of Se–antisense oligonucleotides (Se–ASO).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Untapped Potential of Fluoride Ions in Maximizing the Electrochemical Stability of Deep Eutectic Solvents

Advancing the batteries is pivotal to propelling our society toward a sustainable, electrified future. The stability of electrolytes forms the backbone of energy storage systems. This is particularly the case for redox flow batteries (RFBs). Their deployability depends on their longevity and dependability. The presence of unstable electrolytes can trigger undesirable reactions, degrade performance, and lead to battery failure. Aqueous electrolytes, with limited electrochemical stability window (ESW), are prone to hydrogen and oxygen evolution. Conversely, non-aqueous electrolytes offer enhanced stability. In this study, we unveil the ESW of a non-aqueous eutectic solvent, comprising choline fluoride and ethylene glycol—a composition that has eluded experimental investigation until now. Our findings show that the stability window, reduction and oxidation potential limits of deep eutectic solvents, are sensitive to variations in the halide component of the ammonium salt. Furthermore, this work not only highlights the benefits of novel deep eutectic solvents but also sets the stage for their strategic use in future battery electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Balancing moisture and oxygen can match the crystallization dynamics of inert halide perovskite processing

Understanding crystallization in ambient environments is essential for scaling the fabrication of halide perovskite solar cells. Antisolvent-free perovskite deposition offers improved compatibility with high-throughput processing but introduces distinct crystallization dynamics relative to the more ubiquitous use of antisolvents in lab-scale perovskite fabrication. These dynamics are driven by interactions between solutes, solvent and the deposition environment. Using in situ wide-angle X-ray scattering during spin-coating and annealing, we demonstrate how relative humidity (RH) and oxygen, can be tuned to drive polytype evolution during ambient crystallization of formamidinium lead iodide to match that of inert synthesis and achieve comparable film and device quality. In an inert (N 2 ) environment, we find that perovskite films follow a well-established 2H → 3C phase transformation with a short period of coexistence of the 4H and 6H phase during heating. During crystallization in dry air (RH 0%), the added presence of oxygen leads to the dominance of 4H intermediate for an extended duration, establishing a 2H → 4H → 3C pathway. Introducing low humidity (RH 10%) suppresses the 4H phase to a short-lived intermediate above 100 °C, facilitating a more direct transition to the desired 3C phase and almost replicating the crystallization behavior observed under inert conditions. Interestingly, films crystallized under RH 10% show a lower onset temperature for the perovskite 3C phase than under N 2 . At higher humidity (RH 40%), the strong interaction of oxygen and moisture with iodoplumbates appears to stabilize higher order polytypes (4H and 6H). Devices fabricated under RH 10% achieve higher efficiency and enhanced stability compared to those produced under inert atmosphere. These findings provide mechanistic insight into crystallization pathways in different environments and provide a framework to transfer processes from inert to ambient conditions. The results highlight the critical role of controlled humidity in tuning antisolvent-free perovskite crystallization for scalable processing.

Hossain, Maimur [Univ. of California, San Diego, C↗
NASA NTRS1989

Etalons Help Select Modes Of Laser Diodes

Stability under changes of temperature and current increased. External etalon aligned with laser diode provides optical feedback enhancing stability of operation in one or few of longitudinal laser modes. Provides amount of feedback varying periodically with wavelength. Also helps to increase stability by reducing sensitivity to minor feedback from external objects other than etalon.

Maynard, William L.↗
DOE OSTI2025

2,4,6-Triphenylpyridinium-Substituted Neutral Nickel Catalysts: Ethylene Polymerization, Influence of Activator, Catalyst Decomposition, and End-Group Analysis

The reactivity of 2,4,6-triphenylpyridinium-substituted nickel(II)-salicyliminato catalysts in ethylene polymerization has been explored. Here, the known complex 6a equipped with a 2,6-diisopropylphenyl group affords polyethylene with M n = 10-12 kDa at 19 ⁰C, while 8a possessing the bulkier 2,6-diphenylphenyl moiety gives polymer with M n = 270-310 kDa. The stability of catalyst 6a depends on the borane activator. If B(C 6 F 5 ) 3 is employed, enhanced stability is observed compared with using 3H 2 O·B(C 6 F 5 ) 3 activator. Catalyst 6a decomposes forming a hydroxyl-bridged dimer 14 which may be reac-tivated, albeit inefficiently, by excess borane activator. Polymer formed by 6a contains ca. 3-6% of 2-trifluoromethylphenyl, pentafluorophenyl, and 3,5-bis(trifluoromethyl)phenyl end groups combined. The pentafluoro-phenyl end group originates from reaction of 6a with borane activator, and from reactivation of hydroxyl-bridged dimer 14. 3,5-Bis(trifluoromethyl)phenyl end groups are likely formed in a reaction sequence initiated by protonation of one aryl group in NaBArF which creates B[C 6 H 3 (CF 3 ) 2 ] 3 . The triarylborane can then react with 6a or 14 transferring the 3,5-bis(trifluoromethyl)phenyl group to nickel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Assessing Physical Relationships Between Atmospheric State, Fluxes, and Boundary Layer Stability at McMurdo Station, Antarctica

Observations at McMurdo Station, Antarctica from 24 November 2015 through 3 January 2017 were used to characterize the physical relationships between boundary layer stability and atmospheric state and fluxes. The basis of this analysis was self-organizing maps (SOMs), a neural network algorithm, used to identify the range of potential temperature profiles present in the twice-daily radiosonde data during the ARM (Atmospheric Radiation Measurement) West Antarctic Radiation Experiment (AWARE) campaign. The SOM identified profiles ranging from strongly stable to weakly stable regimes over the lowest 500 m of the atmosphere. It was found that in the winter (MJJA), moderate and strongly stable regimes occur most frequently (61%), while weakly stable regimes dominate in the summer (DJ, 83.4%). The mechanisms responsible for the dominance of different stability regimes in each season were analyzed to determine why these regimes occur with varying frequency throughout the year. This analysis found that wind speed variations and radiative cooling are responsible for the stability observed in the winter, radiative warming, as well as weaker wind speeds, are responsible for summer weak stability, and stability variations in the transition seasons (FMA, SON) are characterized by a change in sign of net radiation with increasing stability, as wind speed changes little across stability regimes. Low-level jets were observed to occur about 50% of the time below areas of enhanced stability aloft and were observed most frequently in the transition seasons. The boundary layer depth, as determined by the Bulk Richardson number, was found to decrease with increasing stability.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1984

The Effect of Solidification Rate on Morphological Stability

At low solidification rates, the criterion for the onset of morphological instability parallels closely the criterion of constitutional supercooling. At somewhat larger rates of solidification, however, the results of the perturbation theory of morphological instability differ significantly from the predictions of constitutional supercooling. This arises because the critical wave length for instability decreases as solidification rate increases and thus the effects of capillarity (solid-liquid surface tension) play a strong stabilizing role. This gives rise to the concept of absolute stability, according to which the system will always be stable for a sufficiently large rate of solidification. This enhanced stabilization by capillarity is present only so long as local equilibrium is maintained at the solid-liquid interface. If the interfacial temperature drops below its equilibrium value by an amount dependent on growth rate, oscillatory morphological instabilities can occur. The differences among these various stability criteria are illustrated by means of some simple two-dimensional diagrams that should supplant the conventional plots of (temperature gradient)/(growth rate) vs. alloy concentration.

Sekerka, R. F.↗
DOE OSTI2023

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Water-in-salt electrolytes (WiSE) are attractive for electrochemical energy storage applications owing to their wide electrochemical stability windows and inherent safety. The high concentration of salts is widely known to suppress the decomposition of water, which otherwise limits the stability of conventional aqueous salt-in-water electrolytes (SiWE). Nevertheless, the microstructural features of WiSE that lead to this enhanced stability have not yet been fully elucidated. In this work, ab initio molecular dynamics simulations were performed to study the energetic, structural, and spectroscopic properties of LiTFSI SiWE and WiSE solutions. A detailed mapping of water-water and water-anion hydrogen bonding and cation–anion electrostatic interactions is reported for both electrolytes. Structural features are presented in terms of both radial and spatial distribution functions. Analysis of IR and vibrational power spectra reveal key differences in the intermolecular interactions in SiWE and WiSE that arise from modified solvation shell structures. Finally, the results obtained herein reveal the most important structural and spectroscopic differences between the electrolytes in normal and superconcentrated concentrations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Atmospheric Exposure Triggers Light-Induced Degradation in 2D Lead-Halide Perovskites

Quasi-2D perovskites have been pivotal in recent efforts to stabilize perovskite solar cells. Despite the stability boost provided when these materials are introduced in perovskite solar cells, little is known about the intrinsic light and environmental stability of quasi-2D perovskites. In this study, we characterize the photostability of exfoliated quasi-2D perovskite single crystals in air using photoluminescence, infrared, X-ray fluorescence, and energydispersive X-ray spectroscopy. Photoexcitation leads to severe material loss with oxygen as a prerequisite for material breakdown. The effect can be traced to the formation of reactive oxygen species, as demonstrated by increases in the photostability under oxygen-free conditions. We show the effect of combined passivation steps, showcasing the stability enhancement offered by 2D-capping layers in combination with an oxygen-free atmosphere. Our results reveal that the stability of illuminated quasi-2D perovskites depends critically on oxygen exposure, highlighting the importance of oxygen-blocking passivation strategies for stable 2D perovskite-based devices.

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

Atomic Structure Evolution of Pt–Co Binary Catalysts: Single Metal Sites versus Intermetallic Nanocrystals

Due to their exceptional catalytic properties for the oxygen reduction reaction (ORR) and other crucial electrochemical reactions, PtCo intermetallic nanoparticle (NP) and single atomic (SA) Pt metal site catalysts have received considerable attention. However, their formation mechanisms at the atomic level during high-temperature annealing processes remain elusive. Furthermore, the thermally driven structure evolution of Pt–Co binary catalyst systems is investigated using advanced in situ electron microscopy, including PtCo intermetallic alloys and single Pt/Co metal sites. The pre-doping of CoN 4 sites in carbon supports and the initial Pt NP sizes play essential roles in forming either Pt 3 Co intermetallics or single Pt/Co metal sites. Importantly, the initial Pt NP loadings against the carbon support are critical to whether alloying to L1 2 -ordered Pt 3 Co NPs or atomizing to SA Pt sites at high temperatures. High Pt NP loadings (e.g., 20%) tend to lead to the formation of highly ordered Pt 3 Co intermetallic NPs with excellent activity and enhanced stability toward the ORR. In contrast, at a relatively low Pt loading (<6 wt%), the formation of single Pt sites in the form of PtC 3 N is thermodynamically favorable, in which a synergy between the PtC 3 N and the CoN 4 sites could enhance the catalytic activity for the ORR, but showing insufficient stability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Laplace-Domain Circuit Model for Fault and Stability Analysis Considering Unbalanced Topology

For systems subject to unbalanced faults, analytical model building for stability assessment is a challenging task. This letter presents a straightforward modeling approach. A generalized dynamic circuit representation is achieved by use of the Laplacian transform variable s . Here, we translate the voltage and current relationship at the fault location into the relationship of three subsystems. The final circuit model is an interconnected sequence network with impedances in the Laplace domain. This circuit can be directly converted from a steady-state sequence network. This modeling procedure is illustrated by an example case of an induction motor served by a grid through a series compensated line. Electromagnetic transient simulation results demonstrate that sub-synchronous oscillations can be mitigated when a single-line to ground fault is applied at the motor terminal. Stability analysis results based on the dynamic circuit corroborate the simulation results. What's more, the derived circuit effortlessly reveals why unbalance can enhance stability.

42 ENGINEERING↗
NASA NTRS1982

Stabilized Acoustic Levitation of Dense Materials Using a High-Powered Siren

Stabilized acoustic levitation and manipulation of dense (e.g., steel) objects of 1 cm diameter, using a high powered siren, was demonstrated in trials that investigated the harmonic content and spatial distribution of the acoustic field, as well as the effect of sample position and reflector geometries on the acoustic field. Although further optimization is possible, the most stable operation achieved is expected to be adequate for most containerless processing applications. Best stability was obtained with an open reflector system, using a flat lower reflector and a slightly concave upper one. Operation slightly below resonance enhances stability as this minimizes the second harmonic, which is suspected of being a particularly destabilizing influence.

Gammell, P. M.↗
DOE OSTI2022

Geometric transformation and three-dimensional hopping of Hopf solitons

Arising in many branches of physics, Hopf solitons are three-dimensional particle-like field distortions with nontrivial topology described by the Hopf map. Despite their recent discovery in colloids and liquid crystals, the requirement of applied fields or confinement for stability impedes their utility in technological applications. Here we demonstrate stable Hopf solitons in a liquid crystal material without these requirements as a result of enhanced stability by tuning anisotropy of parameters that describe energetic costs of different gradient components in the molecular alignment field. Nevertheless, electric fields allow for inter-transformation of Hopf solitons between different geometric embodiments, as well as for their three-dimensional hopping-like dynamics in response to electric pulses. Numerical modelling reproduces both the equilibrium structure and topology-preserving out-of-equilibrium evolution of the soliton during switching and motions. Our findings may enable myriads of solitonic condensed matter phases and active matter systems, as well as their technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Cost-effective Manufacturing and Morphological Stabilization of Nanostructured Cathodes for Commercial Solid Oxide Fuel Cells (SOFCs) [Slides]

The overall goals of the program were to develop methods for preparing and stabilizing SOFC electrodes by infiltration that can be manufactured on a practical scale, then transfer those methods to cells in stacks. Cathodes prepared by infiltration of nanoparticles into a porous scaffold of the electrolyte have demonstrated outstanding electrochemical performance and mechanical strength but are difficult to manufacture due to the large number of infiltration steps required to produce a conductive composite and show poor stability due to sintering of the nanoparticles. At Penn, the main goal was to develop a fabrication method that uses only a small number of infiltration steps. Infiltration with molten salts and electrodeposition were pursued but deemed impractical. A method in which an electronically conductive scaffold consisted of a composite of a mixed conductor, LSF (La 0.9 Sr 0.1 FeO 3 ), with yttria-stabilized zirconia (YSZ) was found to be promising. While some cation mixing between LSF and YSZ was observed during calcination, there was no evidence for new phases in XRD and incorporation of Zr into the perovskite could be minimized by reducing the Sr content of the LSF. To stabilize nanoparticles infiltrated into the LSF-YSZ composite scaffold, the USC team examined the effects of Atomic Layer Deposition with ZrO 2 and infiltrated nanoparticles. Significantly enhanced stability was observed with the infiltrated nanoparticles. The FuelCell Energy team prepared 4”x4” cells in which an LSF-YSZ composite scaffold was cofired with the YSZ electrolyte and infiltrated with LSCF nanoparticles. Apparently because the LSF-YSZ scaffold layer was very thin in this case, the cation mixing that occurred during calcination resulted in a poor scaffold-electrolyte interface which caused reduced performance.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS2024

Intrastep, Stage-Value Predictors for Diagonally-Implicit Runge-Kutta Methods

To better identify the necessary attributes of good stage-value predictors (SVPs), numerous SVPs are designed for an existing: ESDIRK4(3)7L[2]SA [26] and a new: ESDIRK4(3)8L[2]SA scheme.1 Both are stifflyaccurate, stage-order two, explicit, singly-diagonally implicit Runge–Kutta (ESDIRK) schemes. Tradeoffs are studied in the parameter spaces enforcing the constraints on accuracy, linear stability, nonlinear stability and coefficient size to determine which objectives correlate with effective predictors. The SVPs are tested on three challenging external aerodynamics problems [107 − 108 degrees of freedom (DoFs)], each with a different level of stiffness. The problems include two 3D airfoils simulations and one canonical turbulence simulation. All simulations use the compressible Navier-Stokes equations (CNSE). An entropy stable spectral collocation formulation is used for discretizing the spatial terms in the equations. Simulations are performed at a wide variety of temporal error tolerances. Problems that are sufficiently stiff (e.g., lax temporal error tolerances) benefit from SVPs designed with second-order accuracy and stability properties: A-stability, and L-stability, rather than high accuracy constraints. Simulations with modest stiffness (e.g., strict error tolerances) are better suited for SVPs designed using high accuracy constraints. Designing SVPs with enhanced stability properties is tedious but worthwhile. Simulation times are reduced with optimal SVPs by as much as 100% on some stages, with combined stepwise improvements of between 50 − 100% for both methods. A comparative study is performed with the two aforementioned methods as well as four other ESDIRKs. The newly designed ESDIRK4(3)8L[2]SA with γ ≈ 1/10, proves to be the most efficient of the six tested ESDIRK schemes simulating the CNSE.

Diagonally-Implicit Runge-Kutta↗
NASA NTRS1986

Low-speed wind-tunnel investigation of the effect of strakes and nose machines on lateral-directional stability of a fighter configuration

A series of low-speed static wind-tunnel force tests were conducted on a 0.15-scale model of a modern high-performance fighter aircraft. The tests identified the use of nose chines to enhance stability at high angles of attack. Results of this investigation showed that the strake was the major contributor to directional instability. The destabilizing forces were created by two mechanisms: (1) adverse flow in the region of the vertical tail, and (2) forces generated on the fuselage ahead of the center of gravity. Properly designed nose chines effectively negated the adverse flow near the vertical tail and created stabilizing forces on the forebody in the range of the stall angle of attack.

Brandon, J. M.↗