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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
NASA NTRS2026

Surprisingly Enriched CO and CH4 in Halley-type Comet 13P/Olbers: Clues to Its Interstellar Heritage

The native ice composition of Halley-type Comet 13P/Olbers (hereafter 13P) was measured post-perihelion, on UT 2024 August 16 using iSHELL, the 1–5 μm cross-dispersed, high-resolution facility spectrograph at the NASA InfraRed Telescope Facility. At that time, the heliocentric distance (Rh) of 13P was 1.37 au and the geocentric distance (Δ) was 1.99 au. Using a slit that delivered spectral resolving power RP λ/Δλ 4.5 × 104, two instrument settings targeted rovibrational emissions of seven parent molecules released into the coma through sublimation of ices in the nucleus. These settings provided broad and contiguous or nearly contiguous spectral coverage, one simultaneously measuring H2O, CO, and OCS, and the other simultaneously measuring CH4, C2H6, CH3OH, and H2CO. Meaningful abundances were obtained for all seven species. Our study revealed substantial enrichments of CO and CH4, the two most volatile species systematically targeted at IR wavelengths in comets. Relative to their respective mean abundance ratios among measured comets from the Oort cloud reservoir, CO in 13P was enriched by a factor of about six and CH4 was enriched by a factor of about three. Together with near-average abundances measured for CH3OH and C2H6, this suggests large endowments of CO and CH4 on interstellar grains, yet it could indicate inhibited surface chemistry on the pre-cometary grains subsequently contained in the nucleus or 13P. Assuming that this represents the primordial composition of 13P, it could reflect very low temperatures in its natal environment (∼10 K or lower).

Michael A Disanti↗
DOE OSTI2020

Do Programmers Prefer Predictable Expressions in Code?

Source code is a form of human communication, albeit one where the information shared between the programmers reading and writing the code is constrained by the requirement that the code executes correctly. Programming languages are more syntactically constrained than natural languages, but they are also very expressive, allowing a great many different ways to express even very simple computations. Still, code written by developers is highly predictable, and many programming tools have taken advantage of this phenomenon, relying on language model surprisal as a guiding mechanism. Additionally, while surprisal has been validated as a measure of cognitive load in natural language, its relation to human cognitive processes in code is still poorly understood. In this paper, we explore the relationship between surprisal and programmer preference at a small granularity—do programmers prefer more predictable expressions in code? Using meaning-preserving transformations, we produce equivalent alternatives to developer-written code expressions and run a corpus study on Java and Python projects. In general, language models rate the code expressions developers choose to write as more predictable than these transformed alternatives. Then, we perform two human subject studies asking participants to choose between two equivalent snippets of Java code with different surprisal scores (one original and transformed). We find that programmers do prefer more predictable variants, and that stronger language models like the transformer align more often and more consistently with these preferences.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1998

Aiding Vertical Guidance Understanding

A two-part study was conducted to evaluate modern flight deck automation and interfaces. In the first part, a survey was performed to validate the existence of automation surprises with current pilots. Results indicated that pilots were often surprised by the behavior of the automation. There were several surprises that were reported more frequently than others. An experimental study was then performed to evaluate (1) the reduction of automation surprises through training specifically for the vertical guidance logic, and (2) a new display that describes the flight guidance in terms of aircraft behaviors instead of control modes. The study was performed in a simulator that was used to run a complete flight with actual airline pilots. Three groups were used to evaluate the guidance display and training. In the training, condition, participants went through a training program for vertical guidance before flying the simulation. In the display condition, participants ran through the same training program and then flew the experimental scenario with the new Guidance-Flight Mode Annunciator (G-FMA). Results showed improved pilot performance when given training specifically for the vertical guidance logic and greater improvements when given the training and the new G-FMA. Using actual behavior of the avionics to design pilot training and FMA is feasible, and when the automated vertical guidance mode of the Flight Management System is engaged, the display of the guidance mode and targets yields improved pilot performance.

Feary, Michael↗
DOE OSTI2025

Pd–Methyl Bond Energy─Property Correlations, Noncorrelations, Machine Learning Models, and Application to Polymerization Catalysis

Metal–carbon bonds are a key intermediate in a variety of homogeneous organometallic transformations and often determine the critical thermodynamics and kinetics of catalytic processes. Surprisingly, the influence of different ligands on metal–carbon bond strengths has been largely overlooked. Here, in this study, we evaluated nearly 700 experimental Pd–methyl complexes by calculating their bond dissociation energies using density functional theory (DFT) and compared these bond strengths to several fundamental molecular properties, and this revealed several surprising correlations and noncorrelations. Most surprising was that several fundamental properties, such as the bond length, bond force constant, and bond electron density, have no correlation with bond strength, despite these correlations often holding for main-group compounds. We were indeed able to identify key ligand-dependent chemical features/descriptors that provided a highly accurate machine learning model and provided insight into the general factors that control the Pd–carbon bond strength, such as radical delocalization and nucleophilicity. Insights gained from the Pd–Me bond energy analysis were then applied to CO migratory insertion steps that are part of copolymerization reactions.

binding energy↗
DOE OSTI2021

Exploring Marine Planktonic Archaea: Then and Now

In 1977, Woese and Fox leveraged molecular phylogenetic analyses of ribosomal RNAs and identified a new microbial domain of life on Earth, the Archaebacteria (now known as Archaea). At the time of their discovery, only one archaebacterial group, the strictly anaerobic methanogens, was known. But soon, other phenotypically unrelated microbial isolates were shown to belong to the Archaea, many originating from extreme habitats, including extreme halophiles, extreme thermophiles, and thermoacidophiles. Since most Archaea seemed to inhabit extreme or strictly anoxic habitats, it came as a surprise in 1992 when two new lineages of archaea were reported to be abundant in oxygen rich, temperate marine coastal waters and the deep ocean. Since that time, studies of marine planktonic archaea have revealed many more surprises, including their unexpected ubiquity, unusual symbiotic associations, unpredicted physiologies and biogeochemistry, and global abundance. In this Perspective, early work conducted on marine planktonic Archaea by my lab group and others is discussed in terms of the relevant historical context, some of the original research motivations, and surprises and discoveries encountered along the way.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

Gamma-ray constraints on supernova nucleosynthesis

Gamma-ray spectroscopy holds great promise for probing nucleosynthesis in individual supernova explosions via short-lived radioactivity, and for measuring current global Galactic supernova nucleosynthesis with longer-lived radioactivity. It was somewhat surprising that the former case was realized first for a Type II supernova, when both Co-56 and Co-57 were detected in SN 1987A. These provide unprecedented constraints on models of Type II explosions and nucleosynthesis. Live Al-26 in the Galaxy might come from Type II supernovae, and if it is eventually shown to be so, can constrain massive star evolution, supernova nucleosynthesis, and the Galactic Type II supernova rate. Type Ia supernovae, thought to be thermonuclear explosions, have not yet been detected in gamma-rays. This is somewhat surprising given current models and recent Co-56 detection attempts. Ultimately, gamma-ray measurements can confirm their thermonuclear nature, probe the nuclear burning conditions, and help evaluate their contributions to Galactic nucleosynthesis. Type Ib/c supernovae are poorly understood. Whether they are core collapse or thermonuclear events might be ultimately settled by gamma-ray observations. Depending on details of the nuclear processing, any of these supernova types might contribute to a detectable diffuse glow of Fe-60 gamma-ray lines. Previous attempts at detection have come very close to expected emission levels. Remnants of any type of age less that a few centuries might be detectable as individual spots of Ti-44 gamma-ray line emission. It is in fact quite surprising that previous surveys have not discovered such spots, and the constraints on the combination of nucleosynthesis yields and supernova rates are very interesting. All of these interesting limits and possibilities mean that the next mission, International Gamma-Ray Astrophysics Laboratory (INTEGRAL), if it has sufficient sensitivity, is very likely to lead to the realization of much of the great potential of gamma-ray spectroscopy for understanding supernovae.

Leising, Mark D.↗
NASA NTRS1996

Two-Photon Ghost Image and Interference-Diffraction

One of the most surprising consequences of quantum mechanics is entanglement of two or more distance particles. The two-particle entangled state was mathematically formulated by Schrodinger. Based on this unusual quantum behavior, EPR defined their 'physical reality' and then asked the question: 'Can Quantum-Mechanical Description of Physical Reality Be Considered Complete?' One may not appreciate EPR's criterion of physical reality and insist that 'no elementary quantum phenomenon is a phenomenon until it is a recorded phenomenon'. Optical spontaneous parametric down conversion (SPDC) is the most effective mechanism to generate an EPR type entangled two-photon state. In SPDC, an optical beam, called the pump, is incident on a birefringent crystal. The pump is intense enough so that nonlinear effects lead to the conversion of pump photons into pairs of photons, historically called signal and idler. Technically, the SPDC is said to be type-1 or type-2, depending on whether the signal and idler beams have parallel or orthogonal polarization. The SPDC conversion efficiency is typically on the order of 10(exp -9) to 10(exp -11), depending on the SPDC nonlinear material. The signal and idler intensities are extremely low, only single photon detection devices can register them. The quantum entanglement nature of SPDC has been demonstrated in EPR-Bohm experiments and Bell's inequality measurements. The following two experiments were recently performed in our laboratory, which are more closely related to the original 1935 EPR gedankenezperiment. The first experiment is a two-photon optical imaging type experiment, which has been named 'ghost image' by the physics community. The signal and idler beams of SPDC are sent in different directions, so that the detection of the signal and idler photons can be performed by two distant photon counting detectors. An aperture object (mask) is placed in front of the signal photon detector and illuminated by the signal beam through a convex lens. Surprisingly, an image of this aperture is observed in the idler beam, by scanning the idler photon detector in the transverse plane of the idler beam, if we are sure that the idler photon detector 'catches' the 'twin brother' of the signal, which can be easily performed by a coincidence measurement. This effect is even more striking when we found that the object-lens-image relationship satisfies the Gaussian thin lens equation. The second experiment demonstrates two-photon 'ghost' interference-diffraction. The experimental set up is similar to the image experiment, except that rather than a lens and an aperture it is a Young's double-slit (or a single-slit) inserted into the path of the signal beam. We could not find any interference (or diffraction) pattern behind the slit. Surprisingly, an interference (or diffraction) pattern is observed when scanning the detector in the idler beam, if we are sure that the idler photon detector 'catches' the 'twin brother' of the signal.

Shih, Y. H.↗
NASA NTRS2012

Martian and Asteroid Dusts as Toxicological Risks for Human Exploration Missions

As the lunar dust toxicity project winds down, our attention is drawn to the potential toxicity of dust present at the surface of more distant celestial objects. Lunar dust has proven to be surprisingly toxic to the respiratory systems of test animals, so one might expect dust from other celestial bodies to hold toxicological surprises for us. At this point all one can do is consider what should be known about these dusts to characterize their toxicity, and then ask to what extent that information is known. In an ideal world it might be possible to suggest an exposure standard based on the known properties of a celestial dust without direct testing of the dust in laboratory animals. Factors known to affect the toxicity of mineral dusts under some conditions include the following: particle size distribution, particle shape/porosity, mineralogical properties (crystalline vs. amorphous), chemical properties and composition, and surface reactivity. Data from a recent Japanese mission to the S-type asteroid Itokawa revealed some surprises about the dust found there, given that there is only a very week gravitational field to hold the dust on the surface. On Mars the reddish-brown dust is widely distributed by global dust storms and by local clusters of dust devils. Past surface probes have revealed some of the properties of dust found there. Contemporary data from Curiosity and other surface probes will be weighed against the data needed to set a defensible safe exposure limit. Gaps will emerge.

James, John T.↗
DOE OSTI2021

Fluorination-Enhanced Surface Stability of Cation-Disordered Rocksalt Cathodes for Li-Ion Batteries

Cation-disordered rocksalt (DRX) materials have emerged as a class of novel high-capacity cathodes for Li-ion batteries. However, commercialization of DRX cathodes will require reducing their capacity decay, which has been associated with oxygen loss during cycling. Recent studies have shown that fluorination of DRX cathodes can effectively reduce the oxygen loss and improve the cycling stability; however, the underlying atomic-scale mechanisms remain elusive. Herein, using a combination of electrochemical measurements, scanning transmission electron microscopy, and electron energy loss spectroscopy, we examine the correlation between the electrochemical properties and structural evolution in Mn-redox-based DRX cathodes, Li1.2Ti0.4-xMn0.4+xO2.0-xFx (x = 0 and 0.2). We find that fluorination strongly suppresses structural amorphization and void formation initiated from the particle surface, therefore greatly enhancing the cyclability of the cathode. We further reveal a novel rocksalt-to-spinel-like structural transformation in the DRX bulk, which surprisingly contributes to a gradual capacity increase during cycling. Our results provide important insight for the design of novel DRX cathodes with high capacity and long cycle life.

Li, Linze↗
DOE OSTI2023

Observation of Weak Counterion Size Dependence of Thermoelectric Transport in Ion Exchange Doped Conducting Polymers Across a Wide Range of Conductivities

Conducting polymers are of interest for a broad range of applications from bioelectronics to thermoelectrics. The factors that govern their complex charge transport physics include the structural disorder present in these highly doped polymer films and the Coulombic interactions between the electronic charge carriers and the dopant counterions. Previous studies have shown that at low doping levels carriers are strongly trapped in the vicinity of the counterions, while at high doping levels charge transport is not limited by Coulombic trapping, which manifests itself in the conductivity being independent of the size of the dopant counterion. Here a recently developed ion exchange doping method is used to investigate the ion size dependence of a semicrystalline polythiophene–based model system across a wide range of conductivities. It is found that the regime in which the charge and thermoelectric transport is not or only weakly dependent on ion size, extends to surprisingly low conductivities. This surprising observation is explained by a heterogeneous doping that involves doping of the amorphous domains to high doping levels first before doping of the ordered, crystalline domains occurs. The study provides new insights into how the thermoelectric physics of conducting polymers evolves as a function of doping level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Why Increased CdSeTe Charge Carrier Lifetimes and Radiative Efficiencies did not Result in Voltage Boost for CdTe Solar Cells

After a focused effort over the last decade, order-of-magnitude improvements in doping and electro-optical characteristics (radiative efficiency, carrier lifetime, and passivation) have been reported for polycrystalline CdSeTe solar cells. Surprisingly, this did not result in higher solar cell voltages regardless of device contacting layers, absorber grading profiles, and other changes in device architecture. From detailed evaluation of radiative emission and carrier dynamics in CdSeTe heterostructures and devices, it is shown that the complexity introduced to the absorber to achieve lifetime and passivation metrics resulted in charge carrier trapping, which now negatively affects CdSeTe absorbers.

CdTe↗
DOE OSTI2022

The Impact of Structural Distortions on the Magnetism of Double Perovskites Containing 5d 1 Transition-Metal Ions

Five double perovskites, each containing a transition-metal ion with a 5d 1 configuration, have been studied to better understand the surprising diversity of magnetic ground states seen in these isoelectronic compounds. Ba 2 ZnReO 6 adopts the cubic double perovskite structure and magnetically orders below 16 K, with a canted ferromagnetic structure and a saturated magnetization of ~0.24 μ B /Re. X-ray magnetic circular dichroism indicates a substantial orbital moment of approximately 0.4 μ B /Re that opposes the spin moment. The structures of Ba 2 NaOsO 6 (canted ferromagnet, T C = 7 K) and Ba 2 LiOsO 6 (antiferromagnet, T N = 8 K) are reinvestigated using time-of-flight neutron powder diffraction and found to crystallize with the cubic double perovskite structure. No evidence for a structural distortion can be found in either compound down to 10 K. Ba 2 CdReO 6 is also cubic at room temperature but undergoes a structural transition upon cooling below ~180 K to a tetragonal structure with I4/m symmetry that involves compression of the Re–O bonds that are parallel to the c-axis. Sr 2 LiOsO 6 shows a similar tetragonal distortion at room temperature and maintains that structure down to 10 K. Surprisingly, the Os-centered octahedron in Sr 2 LiOsO 6 is distorted in the opposite direction, exhibiting an elongation of the Os–O bonds along the c-axis. Differences in the distortions of the octahedra lead to different magnetic ground states, antiferromagnetic (T N = 4 K) for Ba 2 CdReO 6 and spin glass (T g = 30 K) for Sr 2 LiOsO 6 . Theoretical modeling shows that the varied magnetic behaviors of double perovskites containing 5d 1 ions are closely tied to crystallographic distortions. Furthermore, these distortions remove the degeneracy of the 5d t 2g orbitals, leading to changes in orbital occupation that ultimately determine which of the several competing magnetic ground states is favored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Trifluoromethylated Phenanthroline Ligands Reduce Excited-State Distortion in Homoleptic Copper(I) Complexes

Herein, we report the synthesis and excited-state dynamics for a series of homoleptic copper(I) trifluoromethylated phenanthroline complexes with two, three, and four trifluoromethyl functional groups. Our analysis of the steady-state absorbance and emission, transient-absorption spectroscopy, and electronic-structure-theory calculations results enable in-depth analysis of the pseudo-Jahn–Teller distortion inhibition from increased steric hindrance of the trifluoromethyl functional group relative to the prototypical dimethyl phenanthroline complex. Surprisingly, our results demonstrate that the greatest degree of pseudo-Jahn–Teller distortion inhibition is achieved with trifluoromethylation of only the 2 and 9 positions by an unusual combination of steric hindrance and stabilization of a nondistorted 1 MLCT manifold observed by transient kinetic lifetimes and optimized excited-state structures. The intersystem-crossing (ISC) lifetime for the 2,9-bis(trifluoromethyl)-1,10-phenanthroline Cu(I) complex is 69 ps, while the triplet excited-state lifetime and emission quantum yield are 106 ns and 4 × 10 –3 , respectively. Further trifluoromethylation of the phenanthroline yields a greater σ bond inductive withdrawing force on the phenanthroline nitrogens, ultimately resulting in weaker coordination to the copper. Last, the surprising success of the 2,9-bis(trifluoromethyl)-1,10-phenanthroline Cu(I) complex by adjusting both ligand sterics and electronic properties outlines a new strategy for developing long-lived Cu(I) charge-transfer complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗