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At least 451 records · Page 25

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NASA NTRSDate not supplied

Formation of Complex Organic Molecules (COMs) from Polycyclic Aromatic Hydrocarbons (PAHs): Top-Down Synthesis of organics in planetary systems

Complex, organic molecules have been found in many solar system objects (i.e., dust, comets, meteorites, moons, etc.); however, their origins and formation remain a mystery. Two chemical evolutionary pathways have been proposed to explain the organic inventory of our solar system. The first pathway, the top-down approach, suggests an interstellar (ISM) heritage whereby the organic material found in the solar system formed from the erosion and functionalization of large pre-solar carbon-bearing species (mainly large Polycyclic Aromatic Hydrocarbons or PAHs). The second pathway suggests that the origin of the Solar System prebiotic matter is the result of bottom-up synthesis from small reactive molecules (e.g., formaldehyde – H2CO, acetylene – H2C2, and similar species). In this second scenario, it is supposed that very few, if any, pre-solar large molecules could have survived due to the proto - solar nebula radiation environment. Polycyclic Aromatic Hydrocarbons or PAHs comprise ~20-30% of all available carbon in the Universe. The PAHs found within our Solar System tend to be smaller than those suspected to be in the ISM, comprised of only 14 to 18 carbon atoms in size whereas ISM PAHs are typically 50 to 100 carbon atoms. The disparity in PAH sizes between the ISM and Solar System environments is not understood, but may point to conversion of large ISM PAHs to Solar System Organics. This presentation details recent experiments regarding the stability of large PAHs to the various types of radiation found within a proto - solar disk and the production of smaller, complex, molecules from the degradation of the larger PAHs. The presentation will highlight differences and similarities in degradation products based on experimental conditions (e.g., radiation type) and discuss future work with a new experimental setup known as ICEE (Institute for Carbon Evolution Experiments).

molecukes↗

NASA NTRS2021

Three-Dimensional Measurement of the Crater Formation During Plume–Surface Interactions Using Stereo-Photogrammetry

The present investigation focused on adapting and validating stereo-photogrammetry for obtaining 3-D, time-resolved, non-intrusive, full-domain measurements of crater evolution during the plume-surface interaction (PSI) process. An atmospheric experimental facility was designed and constructed to facilitate the development of the stereo-photogrammetry technique for PSI applications. Stereo-photogrammetry was then used to measure the dynamic crater evolution process at nozzle heights of 25, 40, 55, and 70 nozzle diameters above the sand simulant bed. From the stereo-photogrammetry data, time-resolved 3-D reconstructions of the crater geometry were generated, and crater depth, radius, and volume time histories were extracted. Crater depth was observed to grow logarithmically for the two highest nozzle heights, and the depth growth rate for the lower two nozzle heights was more rapid. Crater volume growth was well characterized by a power law fit. The slope of the collapsed crater post nozzle flow was found to increase with nozzle height, along with the final crater volume. The results show that stereo-photogrammetry can be used to successfully measure the crater geometry in cases where optical access to the crater is not completely degraded by ejected particles.

DC Stubbs↗

DOE OSTI2021

Probing intermediate temperature heat release in autoignition of C3-C4 iso-alcohol/gasoline blends

In this work, we report an experimental and modeling study on the blending effects of C3–C4 iso-alcohols, namely iso-propanol and iso-butanol, on the characteristics of intermediate temperature heat release (ITHR) for a research-grade gasoline (FACE-F) in a rapid compression machine operating at diluted/stoichiometric fuel loading, compressed pressure of 43 bar, and compressed temperatures from 700 to 970 K. Changes in ITHR behavior are characterized through ITHR extent and evolution at 0 to 30 vol% iso-alcohol blending levels. Experimental observations reveal the strong promoting and decelerating effects on ITHR extent and evolution, respectively, within the low-temperature regime for both iso-alcohols, with stronger effects seen for iso-propanol; within the intermediate-temperature regime, the influence of both iso-alcohols diminishes greatly. Comprehensive chemical kinetic modeling is undertaken using a recently developed gasoline surrogate/alcohol model in conjunction with a five-component gasoline surrogate (FGF-LLNL), with good agreement obtained with the experiments for all the blends. Sensitivity, rate of production and flux analyses highlight the importance of chemical kinetic interactions via both fuel-specific and non-fuel-specific reactions. Disabling all the chemical kinetic interactions between iso-alcohol and FGF-LLNL in carbonated/non-fuel-specific species leads to somewhat extended ITHR duration and reduced ignition reactivity. Direct comparison between FGF-LLNL/iso-propanol and FGF-LLNL/iso-butanol blends is also made, where iso-propanol and iso-butanol are found to influence ITHR characteristics via significantly different chemical kinetic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Quench dynamics of two-component dipolar fermions subject to a quasiperiodic potential

Motivated by recent experiments in fermionic polar gases, we study the nonequilibrium dynamics of two-component dipolar fermions subject to a quasiperiodic potential. We investigate the localization of charge and spin degrees of freedom time evolving with a long-range spin-SU(2) symmetric fermionic Hamiltonian by calculating experimentally accessible dynamical observables. To study the nonequilibrium dynamics, we start the time evolution with two initial states at half-filling: (i) product state with doublons |↑↓0↑↓0↑↓0↑↓0↑↓$\rangle$ and (ii) product state with singlons |↑↓↑↓↑↓↑↓↑↓$\rangle$. We carried out the real-time evolution via the fermionic Hamiltonian using exact diagonalization (ED) and the time-dependent variational principle (TDVP) for finite matrix product states (MPS), within experimentally relevant timescales. For the product state with doublons, we observe a delocalized to localized phase transition varying disorder strengths by monitoring the decay of charge imbalance with time. For the long-range interacting Hamiltonian of our focus, and in the presence of strong enough disorder, starting the time evolution with singlons we find a strong reduction in the spin delocalization, contrary to results of previous studies using the disordered short-range (on-site) Hubbard model with SU(2) symmetry. In addition to the quench dynamics, we also demonstrate the localization of charge and spin in the full energy spectrum of the long-range spin-SU(2) symmetric Hamiltonian by monitoring spin and charge autocorrelation functions. Finally, our predictions for localization of both charge and spin should be observable in ultracold experiments with fermionic dipolar atoms subject to a quasiperiodic potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Co-designing Spectral Transformation Oracles with Hybrid Oscillator-Qubit Quantum Processors: From Algorithms to Compilation

We co-design a family of quantum eigenvalue transformation oracles that can be efficiently implemented on hybrid discrete- or continuous-variable (qubit or qumode) hardware. To illustrate the oracle’s representation-theoretic power and near-term experimental accessibility, we encode a Gaussian imaginary time-evolution spectral filter. As a result, we define a continuous linear combination of unitaries block encoding. Due to the ancillary qumode’s infinite-dimensional nature, continuous-variable qumodes constitute a powerful compilation tool for encoding continuous spectral functions without discretization errors while minimizing resource requirements. We then focus on the ubiquitous task of preparing eigenstates in quantum spin models. For completeness, we provide an end-to-end compilation which expresses high-level oracles in terms of an experimentally realizable instruction set architecture in both 1D and 2D. Finally, we examine the leading-order effects of physical errors and highlight open research directions. Our algorithms scale linearly with the spatial extent of the target system and are applicable to both near-term and large-scale quantum processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

Progressive Damage Analysis of Post-Buckled Stiffened Panels under Static Compressive Loading

The validation of progressive damage analysis methods requires experimental data that captures the initiation of damage, its evolution with continued loading, and the morphology of damage throughout its evolution. In support of the NASA Advanced Composites Project, several validation specimens of increasing complexity have been tested and characterized in order to provide the data required to assess the capabilities of several progressive damage analysis methods for fiber-reinforced composite materials. The analytical capabilities of interest for this validation program include networks of interacting matrix cracks and delaminations in post-buckled stiffened structures. A series of single stringer compression specimens was tested and characterized at NASA Langley Research Center. The experimental data from these tests are compared with progressive damage finite element analysis results. Test/analysis comparisons are made in terms of load/displacement histories, damage morphology, and damage size versus load metrics.

Frank A Leone↗

NASA NTRS1977

Magma oceanography. I - Thermal evolution

Fractional crystallization and flotation of cumulate plagioclase in a cooling 'magma ocean' provides the simplest explanation for early emplacement of a thick feldspar-rich lunar crust. The complementary mafic cumulates resulting from the differentiation of such a magma ocean have been identified as the ultimate source of mare basalt liquids on the basis or rare-earth abundance patterns and experimental petrology studies. A study is conducted concerning the thermal evolution of the early differentiation processes. A range of models of increasing sophistication are considered. The models developed contain the essence of the energetics and the time scale for magma ocean differentiation. Attention is given to constraints on a magma ocean, modeling procedures, single-component magma oceans, fractionating magma oceans, and evolving magma oceans.

Solomon, S. C.↗

DOE OSTI2024

The Significance of the 'Insignificant': Non-covalent Interactions in CO 2 Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

With energy shortages and excessive CO 2 emissions driving climate change, converting CO 2 into high-value-added products offers a promising solution for carbon recycling. We investigate CO 2 reduction reactions (CO2RR) catalyzed by 10 single-atom catalysts (SACs), incorporating weak non-covalent interactions, specifically lone pair-π and H-π interactions. The SACs, consisting of transition metals coordinated by three carbon atoms in a defective graphene substrate (3C-TM, TM=Sc-Zn), leverage these interactions to influence the energy fluctuations of intermediates and the limiting potentials of CO 2 RR, without altering the overall reaction pathway. Further, our findings show that SACs based on early transition metals (Sc, Ti, V, Cr) can serve as catalysts for C 1 products, including HCOOH, HCHO, CH 3 OH, and CH 4 , while those based on Fe and Co are suitable for CO formation. Driving force analysis helps bridge theoretical results with experimental observations and propose a modified approach for assessing hydrogen evolution reactions (HER) competition. SACs based on Ni and Cu exhibit moderate HER tolerance, while early transition metals excel in selective CO 2 reduction. We also identify a linear scaling relationship between the free energies of *COOH and *CO. This study offers valuable insights for future experimental studies and large-scale computational screenings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Operando Multi-modal Synchrotron Investigation for Structural and Chemical Evolution of Cupric Sulfide (CuS) Additive in Li-S battery

Conductive metal sulfides are promising multi-functional additives for future lithium-sulfur (Li-S) batteries. These can increase the sulfur cathode’s electrical conductivity to improve the battery’s power capability, as well as contribute to the overall cell-discharge capacity. This multi-functional electrode design showed initial promise; however, complicated interactions at the system level are accompanied by some detrimental side effects. The metal sulfide additives with a chemical conversion as the reaction mechanism, e.g., CuS and FeS 2 , can increase the theoretical capacity of the Li-S system. However, these additives may cause undesired parasitic reactions, such as the dissolution of the additive in the electrolyte. Studying such complex reactions presents a challenge because it requires experimental methods that can track the chemical and structural evolution of the system during an electrochemical process. To address the fundamental mechanisms in these systems, we employed an operando multimodal x-ray characterization approach to study the structural and chemical evolution of the metal sulfide—utilizing powder diffraction and fluorescence imaging to resolve the former and absorption spectroscopy the latter—during lithiation and de-lithiation of a Li-S battery with CuS as the multi-functional cathode additive. The resulting elucidation of the structural and chemical evolution of the system leads to a new description of the reaction mechanism.

25 ENERGY STORAGE↗

DOE OSTI2025

Investigation of residual stress distribution in wire-arc directed energy deposited refractory molybdenum alloy utilizing numerical thermo-mechanical analysis and neutron diffraction method

Directed energy deposition (DED), a metal additive manufacturing (AM) technique, offers higher deposition rates and energy efficiency, making it suitable for fabricating components from refractory molybdenum alloys, such as molybdenum-titanium-zirconium (TZM). However, large thermal gradients and non-equilibrium thermal cycles in DED could generate high residual stress in the component, potentially deteriorating quality and performance. Thus, this study aims to investigate residual stress generation and its distribution in wire-arc DED of TZM thin-wall, utilizing thermo-mechanical analysis and high-fidelity neutron diffraction (ND) method. Two interpass temperatures (50°C and 200°C) have been considered to investigate their impact on residual stress formation. During experiments, in-situ thermal data has been recorded using thermocouples, which have been utilized for calibrating the thermal model. Thermocouple data shows a good agreement with the simulation results, having a difference of less than 10 %. Post-deposition part deformation has been observed, which is measured using a coordinate measuring machine, showing maximum values of 0.93 mm and 0.78 mm for interpass temperatures of 50°C and 200°C, respectively. Numerical predictions of distortion deviated by less than 15% from the experimental results. ND measurement and simulation results indicate that residual stress magnitude and evolution vary across the TZM deposits, revealing microstructural anisotropy in both conditions. Notably, lower interpass temperatures resulted in higher residual stresses, confirmed by experimental and simulation data. Further, this study demonstrated that an integrated experimental and thermo-mechanical analysis can potentially reveal the temperature history, part deformation, and residual stress formation in wire-arc DED TZM alloy.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Tunable intrinsic strain in two-dimensional transition metal electrocatalysts

Tuning surface strain is a powerful strategy for tailoring the reactivity of metal catalysts. Traditionally, surface strain is imposed by external stress from a heterogeneous substrate, but the effect is often obscured by interfacial reconstructions and nanocatalyst geometries. Here, we report on a strategy to resolve these problems by exploiting intrinsic surface stresses in two-dimensional transition metal nanosheets. Density functional theory calculations indicate that attractive interactions between surface atoms lead to tensile surface stresses that exert a pressure on the order of 10 5 atmospheres on the surface atoms and impart up to 10% compressive strain, with the exact magnitude inversely proportional to the nanosheet thickness. Atomic-level control of thickness thus enables generation and fine-tuning of intrinsic strain to optimize catalytic reactivity, which was confirmed experimentally on Pd(110) nanosheets for the oxygen reduction and hydrogen evolution reactions, with activity enhancements that were more than an order of magnitude greater than those of their nanoparticle counterparts.

Wang, Lei (ORCID:0000000204434231)↗

DOE OSTI2018

Engineering yeast endosymbionts as a step toward the evolution of mitochondria

It has been hypothesized that mitochondria evolved from a bacterial ancestor that initially became established in an archaeal host cell as an endosymbiont. Here we model this first stage of mitochondrial evolution by engineering endosymbiosis between Escherichia coli and Saccharomyces cerevisiae . An ADP/ATP translocase-expressing E. coli provided ATP to a respiration-deficient cox2 yeast mutant and enabled growth of a yeast– E. coli chimera on a nonfermentable carbon source. In a reciprocal fashion, yeast provided thiamin to an endosymbiotic E. coli thiamin auxotroph. Expression of several SNARE-like proteins in E. coli was also required, likely to block lysosomal degradation of intracellular bacteria. This chimeric system was stable for more than 40 doublings, and GFP-expressing E. coli endosymbionts could be observed in the yeast by fluorescence microscopy and X-ray tomography. This readily manipulated system should allow experimental delineation of host–endosymbiont adaptations that occurred during evolution of the current, highly reduced mitochondrial genome.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

In-situ investigation and modeling of electrochemical reactions with simultaneous oxygen and hydrogen microbubble evolutions in water electrolysis

The development of water electrolyzer is challenging as we approach theoretical limits arising from electrochemical reactions and micro-scale bubble dynamics. In this research, two-phase flow and bubble dynamics are in-situ studied in a special designed single-channel electrolyzer. The devices fabricated by a 3D printer provide a whole vision of the electrochemical reaction within the channel. In-situ observations of channel-scale hydrogen and oxygen micro-bubbles dynamics are conducted, and the whole process of hydrogen evolution reactions (HERs) and oxygen evolution reactions (OERs) are simultaneously studied. The results indicate that all bubbles generate at the interface between the proton exchange membrane and the electrode wire, and the operating conditions have a great impact on the micro bubble evolution process. The bubble detachment diameter is inversely proportional to the flow velocity, but is in direct proportion to the current density. Finally, a mathematic model has been developed, and shows a good agreement with experimental data. Those results could help to better understand the bubble evolution mechanism, to further understand the electrochemical reaction.

08 HYDROGEN↗

NASA NTRS2003

Gravitational Effects on Distortion in Sintering

During sintering a powder compact gains strength through low-temperature interparticle bonding, usually induced by solid-state surface diffusion, followed by further strength contributions from high-temperature densification. In cases where a liquid phase forms, sintering densification is accelerated and shape retention is sustained while open pores remain and contribute capillary forces. Unfortunately, sintering densification requires the compact become thermally softened to a point where creep strain rates reach levels near 10(exp -2)/s when the liquid forms. On the other hand, thermal softening of the powder compact substantially reduces the strength at high temperatures. Therefore, the in situ strength evolution during sintering is a primary focus to separate compact densification (as required for high performance) with minimized distortion (as required for net-shaping). With respect to gravitation effects on distortion during sintering there are two points of substantial weakness - prior to significant interparticle bonding and during final pore closure. This research is focused on understanding the competition among interparticle neck growth, densification, thermal softening, grain boundary wetting, capillary effects associated with liquid wetting and residual porosity, and gravity. Most surprising is the apparent role of gravity, where the deviatoric stress acting on the powder structure induces skeletal formation that reduces distortion. In contrast with theory, microgravity samples exhibit more distortion yet fail to fully densify. Results are presented on the experimental concepts supporting an emerging model of sintering strength evolution that enables understanding of both distortion and densification. The experiments have relied on tungsten heavy alloys, various combinations of dihedral angle, pore size, initial porosity, liquid:solid ratio, and heating rates. On Earth, the dominant factor with respect to distortion is the starting body heterogeneity. Current modeling efforts are seeking some means to uniformly predict the distortion based on a starting pore structure heterogeneity parameter. Densification is largely unaffected by the initial pore structure, but distortion is highly variable, suggesting that nonuniform pore closure might be a significant parameter during sintering. With respect to flight experiments, plans include removal of the solid body forces acting on the solid grains, allowing stabilization of the pore structure and examination of the buoyancy effects with regard to distortion. In microgravity there is the surprising result that compacts do not densify, yet distort a factor that is contrary to all current sintering models. Densification without distortion during liquid phase sintering was achieved by manipulating microstructure and its evolution during sintering. Microstructure parameters such as the solid volume fraction, dihedral angle, initial porosity, and pore size were varied to measure densification and distortion behavior during LPS using W-Ni-Cu alloys. Green compacts were formed using ethylene-bis-stearamide as a pore-forming agent with the amount of polymer controlling the initial porosity. Different initial pore sizes were generated by varying the polymer particle size. Dihedral angle was varied by changing the Ni:Cu ratio in the alloys. Finally, the solid volume fraction was adjusted via the tungsten content. Distortion was quantified using profiles determined with a coordinate measuring machine to calculate a distortion parameter. Sintering results showed that solid volume fraction and dihedral angle are the dominant factors on densification and distortion during liquid phase sintering. Distortion decreases with increasing solid volume fraction and dihedral angle, while initial porosity and pore size have no observable effect on distortion at nearly full densification. Various strategies emerge to improve distortion control in liquid phase sintering.

German, Randall M.↗

NASA NTRS1986

Experimental forecasts of El Nino

A deterministic numerical model of the coupled evolution of the tropical ocean and atmosphere was used to forecast all El Nino/Southern Oscillation (ENSO) events from 1970 to 1986. More particularly, the model, originally developed for studying large-scale ocean-atmosphere interactions in the tropics, successfully predicted the characteristics of the spatial and temporal structure of ENSO observed in the study interval. The model indicated that rainfall moving eastward over the Pacific slackens the surface winds that would otherwise cool the eastern Pacific by drawing up cooler subsurface waters. The oceanic thermocline increases, a poleward flow of westerly flowing warn waters deplets the equatorial warm water reservoir, and sea surface temperatures decline. These ENSO conditions are statistically tractable with the model several months in advance, provided upper ocean layer thermal data are available.

Cane, M. A.↗

NASA NTRS1990

Development of experimental facilities for processing metallic crystals in orbit

This paper discusses the evolution, current status, and planning for facilities to exploit the microgravity environment of earth orbit in applied metallic materials science. Space-Shuttle based facilities and some precursor flight programs are reviewed. Current facility development programs and planned Space Station furnace capabilities are described. The reduced gravity levels available in earth orbit allow the processing of metallic materials without the disturbing influence of gravitationally induced thermal convection, stratification due to density differences in sample components, or the effects of hydrostatic pressure.

Duncan, Bill J.↗

NASA NTRS1992

Extremely low thermal conductivity of amorphous ice - Relevance to comet evolution

The thermal conductivity of very slowly deposited amorphous ice derived from experimental results is shown to be a factor of 0.0001 to 0.00001 less than hitherto estimated. Using the exceedingly low value of the thermal conductivity of comets deduced from the amorphous ice properties leads to the expectation that internal heating of comets is negligible below the outer several tens of centimeters.

Kouchi, A.↗

DOE OSTI2020

Magnetic detwinning and biquadratic magnetic interaction in EuFe 2 As 2 revealed by 153 Eu NMR

In the nematic state of iron-based superconductors, twin formation often obscures the intrinsic, anisotropic, in-plane physical properties. Relatively high in-plane external magnetic fields H ext greater than the typical laboratory-scale magnetic fields 10–15 T are usually required to completely detwin a sample. However, recently a very small in-plane H ext ~ 0.1 T was found to be sufficient for detwinning the nematic domains in EuFe 2 As 2 . To explain this behavior, a microscopic theory based on biquadratic magnetic interactions between the Eu and Fe spins has been proposed. In this paper, using 153 Eu nuclear magnetic resonance (NMR) measurements below the Eu 2+ ordering temperature, we show experimental evidence of the detwinning under small in-plane H ext . Our NMR study also reveals the evolution of the angles between the Eu and Fe spins during the detwinning process, which provides experimental evidence for the existence of biquadratic coupling in the system.

36 MATERIALS SCIENCE↗