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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

A molecular timescale of eukaryote evolution and the rise of complex multicellular life

BACKGROUND: The pattern and timing of the rise in complex multicellular life during Earth's history has not been established. Great disparity persists between the pattern suggested by the fossil record and that estimated by molecular clocks, especially for plants, animals, fungi, and the deepest branches of the eukaryote tree. Here, we used all available protein sequence data and molecular clock methods to place constraints on the increase in complexity through time. RESULTS: Our phylogenetic analyses revealed that (i) animals are more closely related to fungi than to plants, (ii) red algae are closer to plants than to animals or fungi, (iii) choanoflagellates are closer to animals than to fungi or plants, (iv) diplomonads, euglenozoans, and alveolates each are basal to plants+animals+fungi, and (v) diplomonads are basal to other eukaryotes (including alveolates and euglenozoans). Divergence times were estimated from global and local clock methods using 20-188 proteins per node, with data treated separately (multigene) and concatenated (supergene). Different time estimation methods yielded similar results (within 5%): vertebrate-arthropod (964 million years ago, Ma), Cnidaria-Bilateria (1,298 Ma), Porifera-Eumetozoa (1,351 Ma), Pyrenomycetes-Plectomycetes (551 Ma), Candida-Saccharomyces (723 Ma), Hemiascomycetes-filamentous Ascomycota (982 Ma), Basidiomycota-Ascomycota (968 Ma), Mucorales-Basidiomycota (947 Ma), Fungi-Animalia (1,513 Ma), mosses-vascular plants (707 Ma), Chlorophyta-Tracheophyta (968 Ma), Rhodophyta-Chlorophyta+Embryophyta (1,428 Ma), Plantae-Animalia (1,609 Ma), Alveolata-plants+animals+fungi (1,973 Ma), Euglenozoa-plants+animals+fungi (1,961 Ma), and Giardia-plants+animals+fungi (2,309 Ma). By extrapolation, mitochondria arose approximately 2300-1800 Ma and plastids arose 1600-1500 Ma. Estimates of the maximum number of cell types of common ancestors, combined with divergence times, showed an increase from two cell types at 2500 Ma to approximately 10 types at 1500 Ma and 50 cell types at approximately 1000 Ma. CONCLUSIONS: The results suggest that oxygen levels in the environment, and the ability of eukaryotes to extract energy from oxygen, as well as produce oxygen, were key factors in the rise of complex multicellular life. Mitochondria and organisms with more than 2-3 cell types appeared soon after the initial increase in oxygen levels at 2300 Ma. The addition of plastids at 1500 Ma, allowing eukaryotes to produce oxygen, preceded the major rise in complexity.

Evolution, Molecular↗
DOE OSTI2020

Cosmological evolution of light dark photon dark matter

Light dark photons are subject to various plasma effects, such as Debye screening and resonant oscillations, which can lead to a more complex cosmological evolution than is experienced by conventional cold dark matter candidates. Maintaining a consistent history of dark photon dark matter requires ensuring that the superthermal abundance present in the early Universe (i) does not deviate significantly after the formation of the cosmic microwave background (CMB), and (ii) does not excessively leak into the Standard Model plasma after big band nucleosynthesis (BBN). We point out that the role of nonresonant absorption, which has previously been neglected in cosmological studies of this dark matter candidate, produces strong constraints on dark photon dark matter with mass as low as 10 - 22 eV . Furthermore, we show that resonant conversion of dark photons after recombination can produce excessive heating of the intergalactic medium (IGM) which is capable of prematurely reionizing hydrogen and helium, leaving a distinct imprint on both the Ly- α forest and the integrated optical depth of the CMB. Our constraints surpass existing cosmological bounds by more than 5 orders of magnitude across a wide range of dark photon masses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Evolution of the role of molybdenum in duplex stainless steels during thermal aging: From enhancing spinodal decomposition to forming heterogeneous precipitates

Thermal aging of ferrite in duplex stainless steels leads to a complex microstructural evolution that can give way to large deleterious changes in mechanical properties. The microstructural evolution mechanisms that happen concurrently are strongly linked to minor changes in composition. By characterizing duplex stainless steels with various compositions over a range of aging conditions, it was revealed that adding a modest amount of Mo to cast austenitic stainless steel (such as changing from grade CF3 to grade CF3M) not only increases the kinetics of spinodal decomposition and Ni-Si-Mn-rich G-phase precipitation, but it also forms a separate Mo-rich phase. At shorter equivalent aging times, Mo segregates from Fe and towards Cr accelerating spinodal decomposition. At longer aging times, Mo enriches in the Ni-Si-Mn clusters before phase separating into an adjoined Mo-rich cluster. We found that these phase changes and precipitation events result in a rather steep drop in fracture and impact toughness. These results will inform the design of similar alloys for use at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of Pendant Amine Basicity on Electrochemically-Promoted Cobalt Hydride Formation: Kinetic and Mechanistic Analysis

Here, we report the role of pendant amine basicity on the proton-coupled electron transfer (PCET) reactivity for the conversion of [Co III Cp(P Ph 2 N R 2 )(CH 3 CN)] 2+ complexes to [HCo III Cp(P Ph 2 N R 2 )] + , which is a key transformation involved in catalytic CO 2 conversion to formate and in H 2 evolution. Three complexes were studied, where the amine substituent (R) varies from benzyl, methoxyphenyl, or phenyl. In previous work on the benzyl system, we showed that the amine on the P Ph 2 N Bn 2 ligand serves as a kinetically accessible protonation site and enables three participating hydride formation mechanisms. In this work, a combination of electrochemical measurements and theoretical calculations were used to show that the electronic donation at the pendant amine influences the accessible PCET mechanism and proton transfer kinetics related to cobalt hydride formation under analogous reaction conditions. Notably, the amine with the most electron-donating substituent correlates to the lowest barrier for amine protonation, and specific cobalt hydride formation mechanisms can be shut off for the amine with the least electron-donating substituent. The mechanistic and kinetic changes upon modulation of the amine substituent have great implications for overall catalytic efficiency and selectivity, especially to generate the cobalt hydride intermediate involved in selective CO 2 reduction to formate. This work shows how to exploit kinetic basicity using ligand-cooperative design to facilitate PCET reactions involved in energy related transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Observations of Organic Chemistry on Titan

Titan is the largest moon of Saturn, with a thick (1.45 bar) atmosphere composed primarily of molecular nitrogen and methane. Atmospheric photochemistry results in the production of a wide range of complex organic molecules, including hydrocarbons, nitriles, aromatics and species of possible pre-biotic relevance. Studies of Titan's atmospheric chemistry thus provide a unique opportunity to explore the origin and evolution of complex organic matter in a primitive (terrestrial) planetary atmosphere. Underpinned by laboratory measurements, remote and in-situ observations of hydrocarbons, nitriles and oxygen-bearing species provide important new insights in this regard. The Atacama Large Millimeter/submillimeter Array (ALMA) is a powerful new facility, well suited to the study of molecular emission from Titan's upper and middle-atmosphere. This presentation will focus on detection and mapping of rotational emission lines from molecules including HNC, CO, HC3N, CH3CN, C2H3CN and C2H5CN, as well minor isotopologues. Possible chemical formation pathways for these species will be discussed, and the scope for improved understanding of non-aqueous organic chemistry through laboratory experiments and atmospheric/liquid-phase simulations under Titan-like conditions will be examined [5].

Charnley, Steven B.↗
NASA NTRS2013

An Investigation of the Kinematic and Microphysical Control of Lightning Rate, Extent and NOx Production using DC3 Observations and the NASA Lightning Nitrogen Oxides Model (LNOM)

The Deep Convective Clouds and Chemistry (DC3) experiment seeks to quantify the relationship between storm physics, lightning characteristics and the production of nitrogen oxides via lightning (LNOx). The focus of this study is to investigate the kinematic and microphysical control of lightning properties, particularly those that may govern LNOx production, such as flash rate, type and extent across Alabama during DC3. Prior studies have demonstrated that lightning flash rate and type is correlated to kinematic and microphysical properties in the mixed‐phase region of thunderstorms such as updraft volume and graupel mass. More study is required to generalize these relationships in a wide variety of storm modes and meteorological conditions. Less is known about the co‐evolving relationship between storm physics, morphology and three‐dimensional flash extent, despite its importance for LNOx production. To address this conceptual gap, the NASA Lightning Nitrogen Oxides Model (LNOM) is applied to North Alabama Lightning Mapping Array (NALMA) and Vaisala National Lightning Detection Network(TM) (NLDN) observations following ordinary convective cells through their lifecycle. LNOM provides estimates of flash rate, flash type, channel length distributions, lightning segment altitude distributions (SADs) and lightning NOx production profiles. For this study, LNOM is applied in a Lagrangian sense to multicell thunderstorms over Northern Alabama on two days during DC3 (21 May and 11 June 2012) in which aircraft observations of NOx are available for comparison. The LNOM lightning characteristics and LNOX production estimates are compared to the evolution of updraft and precipitation properties inferred from dual‐Doppler and polarimetric radar analyses applied to observations from a nearby radar network, including the UAH Advanced Radar for Meteorological and Operational Research (ARMOR). Given complex multicell evolution, particular attention is paid to storm morphology, cell mergers and possible dynamical, microphysical and electrical interaction of individual cells when testing various hypotheses.

Carey, Lawrence↗
NASA NTRS2013

An Investigation of the Kinematic and Microphysical Control of Lightning Rate, Extent and NOX Production using DC3 Observations and the NASA Lightning Nitrogen Oxides Model (LNOM)

The Deep Convective Clouds and Chemistry (DC3) experiment seeks to quantify the relationship between storm physics, lightning characteristics and the production of nitrogen oxides via lightning (LNOx). The focus of this study is to investigate the kinematic and microphysical control of lightning properties, particularly those that may govern LNOx production, such as flash rate, type and extent across Alabama during DC3. Prior studies have demonstrated that lightning flash rate and type is correlated to kinematic and microphysical properties in the mixed‐phase region of thunderstorms such as updraft volume and graupel mass. More study is required to generalize these relationships in a wide variety of storm modes and meteorological conditions. Less is known about the co‐evolving relationship between storm physics, morphology and three‐dimensional flash extent, despite its importance for LNOx production. To address this conceptual gap, the NASA Lightning Nitrogen Oxides Model (LNOM) is applied to North Alabama Lightning Mapping Array (NALMA) and Vaisala National Lightning Detection NetworkTM (NLDN) observations following ordinary convective cells through their lifecycle. LNOM provides estimates of flash rate, flash type, channel length distributions, lightning segment altitude distributions (SADs) and lightning NOx production profiles. For this study, LNOM is applied in a Lagrangian sense to multicell thunderstorms over Northern Alabama on two days during DC3 (21 May and 11 June 2012) in which aircraft observations of NOx are available for comparison. The LNOM lightning characteristics and LNOX production estimates are compared to the evolution of updraft and precipitation properties inferred from dual‐Doppler and polarimetric radar analyses applied to observations from a nearby radar network, including the UAH Advanced Radar for Meteorological and Operational Research (ARMOR). Given complex multicell evolution, particular attention is paid to storm morphology, cell mergers and possible dynamical, microphysical and electrical interaction of individual cells when testing various hypotheses.

Carey, Lawrence↗
DOE OSTI2024

Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

36 MATERIALS SCIENCE↗
NASA NTRS2014

The Kinematic and Microphysical Control of Lightning Rate, Extent and NOX Production

The Deep Convective Clouds and Chemistry (DC3) experiment seeks to quantify the relationship between storm physics, lightning characteristics and the production of nitrogen oxides via lightning (LNOx). The focus of this study is to investigate the kinematic and microphysical control of lightning properties, particularly those that may govern LNOx production, such as flash rate, type and extent across Alabama during DC3. Prior studies have demonstrated that lightning flash rate and type is correlated to kinematic and microphysical properties in the mixed-phase region of thunderstorms such as updraft volume and graupel mass. More study is required to generalize these relationships in a wide variety of storm modes and meteorological conditions. Less is known about the co-evolving relationship between storm physics, morphology and three-dimensional flash extent, despite its importance for LNOx production. To address this conceptual gap, the NASA Lightning Nitrogen Oxides Model (LNOM) is applied to North Alabama Lightning Mapping Array (NALMA) and Vaisala National Lightning Detection Network(TM) (NLDN) observations following ordinary convective cells through their lifecycle. LNOM provides estimates of flash rate, flash type, channel length distributions, lightning segment altitude distributions (SADs) and lightning NOx production profiles. For this study, LNOM is applied in a Lagrangian sense to multicell thunderstorms over Northern Alabama on two days during DC3 (21 May and 11 June 2012) in which aircraft observations of NOx are available for comparison. The LNOM lightning characteristics and LNOX production estimates are compared to the evolution of updraft and precipitation properties inferred from dual-Doppler and polarimetric radar analyses applied to observations from a nearby radar network, including the UAH Advanced Radar for Meteorological and Operational Research (ARMOR). Given complex multicell evolution, particular attention is paid to storm morphology, cell mergers and possible dynamical, microphysical and electrical interaction of individual cells when testing various hypotheses.

Carey, Lawrence↗
DOE OSTI2023

Diffusion of Sn donors in β-Ga 2 O 3

Diffusion of the n-type dopant Sn in β-Ga 2 O 3 is studied using secondary-ion mass spectrometry combined with hybrid functional calculations. The diffusion of Sn from a Sn-doped bulk substrate with surface orientation (001) into an epitaxial layer is observed after heat treatments in the temperature range of 1050–1250 °C. Calculated formation energies of Sn-related and intrinsic defects show that the migration of Sn is mediated by Ga vacancies ( V Ga ) through the formation and dissociation of intermittent mobile V Ga Sn Ga complexes. The evolution of the Sn concentration vs depth profiles after heat treatments can be well described by a reaction–diffusion model. Using model parameters guided by the hybrid functional calculations, we extract a V Ga Sn Ga complex migration barrier of 3.0 ± 0.4 eV with a diffusion coefficient of 2 × 10 –1 cm 2 /s. The extracted migration barrier is consistent with our theoretical predictions using the nudged elastic band method, which shows migration barriers of 3.42, 3.15, and 3.37 eV for the [100], [010], and [001] directions, respectively.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Applicability of Complexity Theory to Martian Fluvial Systems: A Preliminary Analysis

In the last 15 years, terrestrial geomorphology has been revolutionized by the theories of chaotic systems, fractals, self-organization, and selforganized criticality. Except for the application of fractal theory to the analysis of lava flows and rampart craters on Mars, these theories have not yet been applied to problems of Martian landscape evolution. These complexity theories are elucidated below, along with the methods used to relate these theories to the realities of Martian fluvial systems.

Rosenshein, E. B.↗
DOE OSTI2025

Operando probing dynamic migration of copper carbonyl during electrocatalytic CO2 reduction

Single crystals and shape-controlled nanocrystals are well known to exhibit facet-dependent catalytic properties. However, few studies have investigated how those nanocrystals evolve and (de)activate during reactions, calling for the development of nanoscale time-resolved operando methods. In this context, we have designed Cu nanocubes as a model system to elucidate the underlying driving force of dynamic nanocatalyst reconstruction during the CO2 reduction reaction (CO2RR). Operando electrochemical liquid-cell scanning transmission electron microscopy (EC-STEM) and synchrotron-based X-ray spectroscopy reveal the size- and potential-dependent complete transformation from (100)-oriented Cu@Cu2O nanocubes to polycrystalline metallic Cu nanograins under CO2RR conditions. In addition, machine learning-assisted operando four-dimensional STEM reveals that large Cu nanograins derived from nanocubes form mainly crystalline domains, while their smaller counterparts are more amorphous due to faster evolution kinetics. In situ Raman spectroscopy and density functional theory calculations suggest that CO drives the ejection of single Cu atoms, resulting in few-nanometre Cu clusters and the surface migration of highly mobile copper carbonyl (Cu–CO) species. Combined, these multimodal operando methods and theoretical approaches pave the way for understanding the complex structural evolution of energy-related nanocatalysts under electrochemical conditions.

Yang, Yao↗
DOE OSTI2021

Structural and chemical evolution in layered oxide cathodes of lithium-ion batteries revealed by synchrotron techniques

Abstract Rechargeable battery technologies have revolutionized electronics, transportation and grid energy storage. Many materials are being researched for battery applications, with layered transition metal oxides (LTMO) the dominating cathode candidate with remarkable electrochemical performance. Yet, daunting challenges persist in the quest for further battery developments targeting lower cost, longer lifespan, improved energy density and enhanced safety. This is, in part, because of the intrinsic complexity of real-world batteries, featuring sophisticated interplay among microstructural, compositional and chemical heterogeneities, which has motivated tremendous research efforts using state-of-the-art analytical techniques. In this research field, synchrotron techniques have been identified as a suite of effective methods for advanced battery characterization in a non-destructive manner with sensitivities to the lattice, electronic and morphological structures. This article provides a holistic overview of cutting-edge developments in synchrotron-based research on LTMO battery cathode materials. We discuss the complexity and evolution of LTMO’s material properties upon battery operation and review recent synchrotron-based research works that address the frontier challenges and provide novel insights in this field. Finally, we formulate a perspective on future directions of synchrotron-based battery research, involving next-generation X-ray facilities and advanced computational developments.

25 ENERGY STORAGE↗
NASA NTRS1995

Magnetic field evolution in white dwarfs: The hall effect and complexity of the field

We calculate the evolution of the magnetic fields in white dwarfs, taking into account the Hall effect. Because this effect depends nonlinearly upon the magnetic field strength B, the time dependences of the various multipole field components are coupled. The evolution of the field is thus significantly more complicated than has been indicated by previous investigations. Our calculations employ recent white dwarf evolutionary sequences computed for stars with masses 0.4, 0.6, 0.8, and 1.0 solar mass. We show that in the presence of a strong (up to approximately 10(exp 9) G) internal toroidal magnetic field; the evolution of even the lowest order poloidal modes can be substantially changed by the Hall effect. As an example, we compute the evolution of an initially weak quadrupole component, which we take arbitrarily to be approximately 0.1%-1% of the strength of a dominant dipole field. We find that coupling provided by the Hall effect can produce growth of the ratio of the quadrupole to the dipole component of the surface value of the magnetic field strength by more than a factor of 10 over the 10(exp 9) to 10(exp 10) year cooling lifetime of the white dwarf. Some consequences of these results for the process of magnetic-field evolution in white dwarfs are briefly discussed.

Muslimov, A. G.↗
DOE OSTI2025

A theoretical model for sheath dynamics in the two-plasma mode of a cylindrical filament discharge

We present a refined understanding of cylindrical plasma-facing emitter cathodes by examining the limitations of the conventional space charge limited model, which overlooks ion trapping dynamics within the virtual cathode. While conventional theory distinguishes between temperature-limited and space charge limited regimes based on electron current constraints, our findings reveal that trapped ions can form a quasi-neutral “second plasma,” expanding upstream and interacting with the primary plasma. In cylindrical and other non-planar geometries, an expanding trapped-ions layer produces current enhancement by converting more of the emitted electron flux to passing flux. The current enhancement leads to a complex coupling between the trapped-ions plasma and upstream plasma through ionizing collisions in the upstream region and charge exchange collisions in the virtual cathode. The coupling results in mutual density enhancement and at the same time, antagonistic expansion dynamics between the two plasma layers. The process is understood using a new “aid-compete” model. Numerical solutions, validated against simulations, reveal the model's capacity to predict system evolution and complex discharge behaviors, albeit with qualitative approximations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Controlling reversible phase transitions in rare-earth nickelates for novel memory devices

Resistive switching in correlated complex oxides is lucrative for emerging applications in neuromorphic computing, and densely scaled non-volatile memory. Electrical conductance of such complex oxides can be controllable switched across multiple orders of magnitude by either (a) electroforming a conduction channel (e.g., in tungsten oxide), or (b) inducing Mott-Hubbard transition (e.g., in rare-earth nickelates)– both via controlled migration of defects (such as oxygen vacancies) under applied bias. Nevertheless, the promise of such defect-driven electronic transitions are far from realized due to a lack of fundamental understanding of the atomic-scale processes that underlie migration and spatiotemporal evolution of oxygen vacancies over nano-to-mesoscopic length/timescales under applied electric field. In this project, we employ a synergistic integration of density functional theory (DFT) calculations, ab initio/classical molecular dynamics (AIMD/CMD) simulations, machine learning (ML), precision synthesis, and multi-modal X-ray imaging experiments to address this knowledge gap. Such an integrated approach offers to elucidate the correlations between subtle structural distortion and oxidation states; treat localized charge carriers; describe defect/ion transport in the presence of electric field; and, in turn, greatly advance the current understanding of microstructural evolution in complex oxides under applied bias. The fundamental knowledge gained from this work will enable precise control over hierarchical defect structures and unravel new routes to manipulate resistance states in complex oxides. This, in turn, will accelerate design of novel devices with desired set of neural functionalities, and high-speed densely-scaled resistive random access memory technologies.

36 MATERIALS SCIENCE↗
NASA NTRS1993

The methodology of multi-viewpoint clustering analysis

One of the greatest challenges facing the software engineering community is the ability to produce large and complex computer systems, such as ground support systems for unmanned scientific missions, that are reliable and cost effective. In order to build and maintain these systems, it is important that the knowledge in the system be suitably abstracted, structured, and otherwise clustered in a manner which facilitates its understanding, manipulation, testing, and utilization. Development of complex mission-critical systems will require the ability to abstract overall concepts in the system at various levels of detail and to consider the system from different points of view. Multi-ViewPoint - Clustering Analysis MVP-CA methodology has been developed to provide multiple views of large, complicated systems. MVP-CA provides an ability to discover significant structures by providing an automated mechanism to structure both hierarchically (from detail to abstract) and orthogonally (from different perspectives). We propose to integrate MVP/CA into an overall software engineering life cycle to support the development and evolution of complex mission critical systems.

Mehrotra, Mala↗
DOE OSTI2023

Insight into multi-step geological evolution of C-type asteroids from Ryugu particles

C-type asteroids are the source of the carbonaceous chondrite meteorites and represent remnants of primitive planetesimals that formed at the outer margins of the early Solar System and may have delivered volatiles to the inner Solar System, in particular the early Earth. However, the nature of carbonaceous chondrites is not well understood owing to terrestrial alteration. Here, in this work, we present the petrology and mineral chemistry of surface materials collected by the Japan Aerospace Exploration Agency (JAXA) Hayabusa2 spacecraft from the C-type asteroid Ryugu. The Ryugu particles we studied are similar to CI (Ivuna-type) chondrites but with some important differences, such as the presence of Na–Mg phosphates and Na-rich phases and the lack of ferrihydrite and gypsum. Ryugu particles experienced several steps of aqueous alteration, metasomatism and brecciation under variable conditions. These materials represent mixed lithologies and formed at different locations within their parent asteroid. The evidence presented here demonstrates that the C-type asteroid Ryugu experienced a complex geologic evolution shortly after its formation.

58 GEOSCIENCES↗