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DOE OSTI2024

The putative center in NGC 1052

Context. Many active galaxies harbor powerful relativistic jets, however, the detailed mechanisms of their formation and acceleration remain poorly understood.Aims. To investigate the area of jet acceleration and collimation with the highest available angular resolution, we study the innermost region of the bipolar jet in the nearby low-ionization nuclear emission-line region (LINER) galaxy NGC 1052.Methods. We combined observations of NGC 1052 taken with VLBA, GMVA, and EHT over one week in the spring of 2017. Our study is focused on the size and continuum spectrum of the innermost region containing the central engine and the footpoints of both jets. We employed a synchrotron-self absorption model to fit the continuum radio spectrum and we combined the size measurements from close to the central engine out to ∼1 pc to study the jet collimation.Results. For the first time, NGC 1052 was detected with the EHT, providing a size of the central region in-between both jet bases of 43 μas perpendicular to the jet axes, corresponding to just around 250 RS (Schwarzschild radii). This size estimate supports previous studies of the jets expansion profile which suggest two breaks of the profile at around 3 × 103 RS and 1 × 104 RS distances to the core. Furthermore, we estimated the magnetic field to be 1.25 Gauss at a distance of 22 μas from the central engine by fitting a synchrotron-self absorption spectrum to the innermost emission feature, which shows a spectral turn-over at ∼130 GHz. Assuming a purely poloidal magnetic field, this implies an upper limit on the magnetic field strength at the event horizon of 2.6 × 104 Gauss, which is consistent with previous measurements.Conclusions. The complex, low-brightness, double-sided jet structure in NGC 1052 makes it a challenge to detect the source at millimeter (mm) wavelengths. However, our first EHT observations have demonstrated that detection is possible up to at least 230 GHz. This study offers a glimpse through the dense surrounding torus and into the innermost central region, where the jets are formed. This has enabled us to finally resolve this region and provide improved constraints on its expansion and magnetic field strength.Key words: methods: observational / techniques: high angular resolution / techniques: interferometric / galaxies: active / galaxies: jets / galaxies: Seyfert⋆⋆ NASA Hubble Fellowship Program, Einstein Fellow.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1978

Some recent theoretical and experimental developments in fracture mechanics

Recent theoretical and experimental developments in four distinct areas of fracture mechanics research are described. These are as follows: experimental comparisons of different nonlinear fracture toughness measures, including the nonlinear energy, R curve, COD and J integral methods; the singular elastic crack-tip stress and displacement equations and the validity of the proposition of their general adequacy as indicated, for example, by the biaxially loaded infinite sheet with a flat crack; the thermodynamic nature of surface energy induced by propagating cracks in relation to a general continuum thermodynamic description of brittle fracture; and analytical and experimental aspects of Mode II fracture, with experimental data for certain aluminum, steel and titanium alloys.

Liebowitz, H.↗

NASA NTRS2000

Nondestructive Characterization Techniques Used for Ceramic Matrix Composite Life Determination

Recent results indicate that the specific damping capacity and resonant frequency measurements taken periodically during a component's lifetime is able to quantify the mechanical fatigue of CMCS. This gives hope for the potential of determining the actual and residual life of CMC materials using a combination of nondestructive techniques. If successful, then this new paradigm for life prediction of CMCs could revolutionize the approach for designing and servicing CMC components, thereby significantly reducing costs for design, development, health monitoring, and maintenance of CMC components and systems. The Nondestructive Characterization (NDC) life prediction approach would complement life prediction using micromechanics and continuum finite element models. This paper reports on the initial concept of NDC life prediction, a review of the C/SiC blisk damping data, and how changes in the specific damping capacity & ultrasonic elastic modulus data have established the concept as a possibility.

Effinger, Michael↗

DOE OSTI2024

Developing Platinum-Group-Metal-Free Catalysts for Oxygen Reduction Reaction in Acid: Beyond the Single Metal Site

This project is to develop M (x) -N-C catalysts with dense multiple metal center (MMC) sites to meet the DOE 2025 activity target of 0.044 mA/cm 2 at 0.9 V IR-free ., as well as other goals such as durability. We have made important contributions to both catalyst development and fundamental understandings of the active sites in M-N-C catalysts in this project. We successfully made M (x) -N-C catalysts with some multiple metal center (MMC) sites by combining ionothermal carbonization with chemical vapor deposition (CVD). These catalysts, however, are not as active as the most active single-atom Fe-N-C catalysts made by the similar CVD process, owing likely to the low site density and the presence of inorganic Fe species such as iron carbides and nanoparticles. The most significant accomplishments we achieved in this project are: (1) we unraveled the formation pathway of Fe-N 4 sites during pyrolysis step-by-step and identified the trans-metalation mechanism, in collaboration with Deborah Myers and her colleagues at Argonne National Laboratory (ANL); (2) inspired by this finding, we pioneered the CVD synthesis of M-N-C catalysts (M = Mn, Fe, and Co), in which the Fe-N-C catalyst by CVD demonstrated an ORR activity of 33 mA/cm 2 at 0.9 V in H 2 -O 2 proton exchange membrane fuel cells (PEMFCs), very close to the ultimate goal of 35 mA/cm 2 of our project. This catalyst is the first Fe-N-C catalyst that contains only D1 sites without the D2 sites; whereas D1 and D2 sites have been always identified by Mossbauer in previous Fe-N-C catalysts. This finding helps to understand what the D1 and D2 sites are and their roles in catalyzing the ORR. (3) by improving the mass transport of the carbon matrix prior to the CVD process, the revised Fe-N-C catalyst made by CVD delivered a maximum power density of 0.53 W/cm 2 in H 2 -air PEMFCs. The improvement strategy was partly inspired by the computational modeling work by Adam Weber from LBNL, the Co-PI of this project, by developing, coding, and exercising a continuum level model of transport phenomena within a PGM-free catalyst layer. The model demonstrated that local resistances combined with limited site density of the PGM-free catalyst can result in limiting currents and poor polarization performance. The model also gave design guidance for impact of ECSA and overall catalyst-layer thickness. However, both Fe-N-C and Co-N-C catalysts developed by CVD showed poor durability in PEMFCS, in comparison with the traditional M-N-C catalysts synthesized via regular pyrolysis process. Consequently, we did not achieve the proposed durability targets. Despite so, we believe the FeNC-CVD catalysts with the poor durability and D1 sites only provides an excellent platform to understand the degradation mechanism of Fe-N-C in PEMFCs, the most important challenge in the development of M-N-C catalysts.

08 HYDROGEN↗

DOE OSTI2021

A High Resolution Simulation of a Single Shock-Accelerated Particle

We report particle drag models, which capture macroviscous and pressure effects, have been developed over the years for various flow regimes to enable cost effective simulations of particle-laden flows. The relatively recent derivation by Maxey and Riley has provided an exact equation of motion for spherical particles in a flow field based on the continuum assumption. Many models that have been simplified from these equations have provided reasonable approximations; however, the sensitivity of particle-laden flows to particle drag requires a very accurate model to simulate. To develop such a model, a two-dimensional axisymmetric Navier–Stokes direct numerical simulation of a single particle in a transient, shock-driven flow field was conducted using the hydrocode FLAG. FLAGs capability to run arbitrary Lagrangian-Eulerian hydrodynamics coupled with solid mechanic models makes it an ideal code to capture the physics of the flow field around and in the particle as it is shock-accelerated—a challenging regime to study. The goal of this work is twofold: to provide a validation for FLAGs Navier–Stokes and heat diffusion solutions and to provide a rationale for recent experimental particle drag measurements.

42 ENGINEERING↗

DOE OSTI2020

A Numerical Simulation of a Single Shock-Accelerated Particle

Particle drag models, which capture macro viscous and pressure effects, have been developed over the years for various flow regimes to enable cost effective simulations of particle-laden flows. The relatively recent derivation by Maxey and Riley has provided an exact equation of motion for spherical particles in a flow field based on the continuum assumption. Many models that have been simplified from these equations have provided reasonable approximations; however, the sensitivity of particle-laden flows to particle drag requires a very accurate model to simulate. To develop such a model, a 2D axisymmetric Navier-Stokes direct numerical simulation of a single particle in a transient, shock-driven flow field was conducted in the hydrocode FLAG. FLAG’s capability to run arbitrary Lagrangian-Eulerian hydrodynamics coupled with solid mechanic models makes it an ideal code to capture the physics of the flow field around and in the particle as it is shock-accelerated – a challenging regime to study. The goal of this work is twofold: to provide a validation for FLAG’s Navier-Stokes and heat diffusion solutions, and to provide a rationale for recent experimental particle drag measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1995

Ultraviolet spectropolarimetry of high-redshift quasars with the Hubble Space Telescope

Ultraviolet spectropolarimetry of three bright high-redshift low-polarization quasars (LPQs) was obtained with the Faint Object Spectrograph of the Hubble Space Telescope (HST). Two of the quasars, PG 1634+706 and PG 2302+029, had polarizations p approximately = 0.5%-1.0% throughout the ultraviolet, and showed no significant variation of polarization amplitude or position angle with wavelength. PG 2302+029 was also marginally (2.4 sigma) circularly polarized in the optical continuum. For the highest redshift quasar, PG 1222+228 (Ton 1530), the polarization was measured down to rest wavelengths below 800 A. Although the continuum of PG 1222+228 was weakened by Lyman limit absorption from an intergalactic gas cloud, the polarization increased sharply from 1% to about 4.5%, a change of 4 sigma significance. This abrupt rise in polarization does not appear attributable to any known instrumental artifact. These UV polarizations were only slightly less than those previously observed for these same objects in the optical. The polarization spectra were flat with a typical slope of the polarized flux pF(sub nu) proportional to nu(exp -0.8 +/- 0.5). Unlike the case of several high luminosity Seyfert 1 nuclei studied previously, polarization caused by scattering from dust grains does not provide the best fit to the polarization spectra of these luminous quasars. These observed spectra are consistent with a wavelength-independent polarization proportional to the total nonstellar light or, possibly, to the contribution of the blue thermal component. The polarization spectra have insufficient signal-to-noise to locate the scatterers with respect to the continuum source and the much larger broad line region. A decrease in amplitude and rotation of the position angle of the polarization vector at the shortest wavelengths, which could result from general relativistic effects near a spinning black hole, was not observed. In fact, in PG 1222+228, the polarization was observed to increase at the shortest wavelengths. The rise in polarization with frequency is so sharp that it cannot be due to any wavelength-independent polarizing mechanism at any radius in an accretion disk. Such a rise could be attributable, for example, to a relative increase in scattering opacity over absorption at higher frequencies.

Impey, C. D.↗

DOE OSTI2025

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Here, conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln 3+ ) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln 3+ interaction with representatives of solvent (water, H 2 O) and protein binding sites (acetate, CH 3 COO – ), highlighting the importance of accurate description of electrostatics and polarization in computational modeling of REM interactions with biological and bioinspired molecules. Relative binding free energies were obtained for Ln 3+ with coordination complexes originating from binding sites in PDB structures of a lanthanum binding peptide (PDB entry 7CCO) and LanM, with explicit consideration of the first hydration shell waters, according to quasi-chemical theory (QCT). Beyond the first shell, the bulk solvent environment was represented with an implicit continuum model. Ln 3+ interactions with (H 2 O) 9 and both binding site models became more favorable, moving down the periodic series. This trend was more pronounced with the protein binding site models than with water, resulting in affinity increasing with periodic number, except for the last REM, Lu 3+ , which bound less favorably than the preceding element, Yb 3+ . Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. Conversely, the previously reported experimental data for LanM show a preference for the earlier lanthanides; this is likely due to longer-range interactions and cooperative effects, which are not represented by the reduced models. Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. In contrast to the previously reported experimental data for LanM, the peptide preferentially binds the earlier lanthanides. This difference likely arises due to longer-range interactions and cooperative effects not represented by the peptide. Further investigation of Ln 3+ interactions with whole proteins using polarizable molecular mechanics models with explicit solvent is warranted to understand the influence of longer-ranged interactions, cooperativity, and bulk solvent. Nevertheless, the present work provides new insights into Ln 3+ interactions with biomolecules and presents an effective computational platform for designing specific single-site REM binding peptides more efficiently.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

The white-light flare of 1982 June 15 - Models

Models are presented for the two continuum-emitting kernels observed in the white-light flare (WLF) of June 15, 1982. They are the first semiempirical models of a WLF which are consistent not only with observations of the continuum emission level but also with a set of spectral lines having heights of formation which span the chromosphere and upper photosphere. It is shown that the models are not compatible with the hypothesis that the continuum emission is caused by enhanced Balmer and Paschen hydrogen continua, and they present strong evidence instead that the emission is of photospheric origin and that its source is due to H(-). The observation and the models derived from them show that white-light emission can occur in areas of the active region where there is no chromospheric emission and in particular no H-alpha emission. This fact seems to rule out the viability of downward transport mechanisms as the source of the energy required for the WLF.

Mauas, Pablo J. D.↗

DOE OSTI2021

Electron-Induced Proton Transfer

The pathway of activationless proton transfer induced by an electron-transfer reaction is studied theoretically. Long-range electron transfer produces highly nonequilibrium medium polarization that can drive proton transfer through an activationless transition during the process of thermalization, dynamically altering the screening of the electron–proton Coulomb interaction by the medium. The cross electron–proton reorganization energy is the main energy parameter of the theory, which exceeds in magnitude the proton-transfer reorganization energy roughly by the ratio of the electron-transfer to proton-transfer distance. This parameter, which can be either positive or negative, is related to the difference in pK a values in two electron-transfer states. The relaxation time of the medium is on the (sub)picosecond time scale, which establishes the characteristic time for activationless proton transfer. Microscopic calculations predict substantial retardation of the collective relaxation dynamics compared to the continuum estimates due to the phenomenology analogous to de Gennes narrowing. As a result, nonequilibrium medium configuration promoting proton transfer can be induced by either thermal or photoinduced charge transfer.

14 SOLAR ENERGY↗

NASA NTRS1988

The ionization structure of planetary nebulae. 9: NGC 1535

Spectrophotometric observations of emission-line intensities over the spectral range 1400 to 7200 A were made in five positions in the planetary nebula NGC 1535. There is some evidence for variation in the Balmer decrements between these positions. The O(++) electron temperature varies little from 11500 K across these positions; the Balmer continuum electron temperature averages a few hundred K higher than this, but this difference is insignificant when compared to the measurement errors. As found for most of the other planetaries in this series, the wavelength 4267 C II line intensity near the central star implies a C(++) abundance that is several times higher that that determined from the wavelength 1906, 1909 C III lines. The discrepancy again decreases with increasing distance from the central star, again suggesting that the excitation mechanism for the wavelength 4267 C II is not understood. Standard equations used to correct for the existence of elements in other than the optically observable ionization stages give consistent results for the different positions; there is no evidence for any abundance gradient in the nebula. The logarithmic abundances are He = 10.99, O = 8.51, N = 7.63, Ne = 7.89, C = 8.34, and Ar = 6.08. The abundances agree well with determinations by Aller and Czyzak and by Torres-Peimbert and Peimbert and are nearly identical to those found for NGC 6826. As for NGC 6826, the rather low abundances of He, N, and C suggest that there was little if any mixing of CNO-processed material into the nebular shell in the progenitor to NGC 1535. The O, Ne, Ar abundances appear to be somewhat low, suggesting that the progenitor to NGC 1535 may have formed out of somewhat metal-poor material.

Barker, Timothy↗

NASA NTRS1989

The behavior of beams of relativistic non-thermal electrons under the influence of collisions and synchrotron losses

For many astrophysical situations, such as in solar flares or cosmic gamma-ray bursts, continuum gamma rays with energies up to hundreds of MeV were observed, and can be interpreted to be due to bremsstrahlung radiation by relativistic electrons. The region of acceleration for these particles is not necessarily the same as the region in which the radiation is produced, and the effects of the transport of the electrons must be included in the general problem. Hence it is necessary to solve the kinetic equation for relativistic electrons, including all the interactions and loss mechanisms relevant at such energies. The resulting kinetic equation for non-thermal electrons, including the effects of Coulomb collisions and losses due to synchrotron emission, was solved analytically in some simple limiting cases, and numerically for the general cases including constant and varying background plasma density and magnetic field. New approximate analytic solutions are presented for collision dominated cases, for small pitch angles and all energies, synchrotron dominated cases, both steady-state and time dependent, for all pitch angles and energies, and for cases when both synchrotron and collisional energy losses are important, but for relativistic electrons. These analytic solutions are compared to the full numerical results in the proper limits. These results will be useful for calculation of spectra and angular distribution of the radiation (x rays, gamma-rays, and microwaves) emitted via synchrotron or bremsstrahlung processes by the electrons. These properties and their relevance to observations will be observed in subsequent papers.

Mctiernan, James M.↗

NASA NTRS1990

The behavior of beams of relativistic nonthermal electrons under the influence of collisions and synchrotron losses

For many astrophysical situations, such as in solar flares or cosmic gamma-ray bursts, continuum gamma rays with energies up to hundreds of MeV were observed, and can be interpreted to be due to bremsstrahlung radiation by relativistic electrons. The region of acceleration for these particles is not necessarily the same as the region in which the radiation is produced, and the effects of the transport of the electrons must be included in the general problem. Hence it is necessary to solve the kinetic equation for relativistic electrons, including all the interactions and loss mechanisms relevant at such energies. The resulting kinetic equation for non-thermal electrons, including the effects of Coulomb collisions and losses due to synchrotron emission, was solved analytically in some simple limiting cases, and numerically for the general cases including constant and varying background plasma density and magnetic field. New approximate analytic solutions are presented for collision dominated cases, for small pitch angles and all energies, synchrotron dominated cases, both steady-state and time dependent, for all pitch angles and energies, and for cases when both synchrotron and collisional energy losses are important, but for relativistic electrons. These analytic solutions are compared to the full numerical results in the proper limits. These results will be useful for calculation of spectra and angular distribution of the radiation (X rays, gamma-rays, and microwaves) emitted via synchrotron or bremsstrahlung processes by the electrons. These properties and their relevance to observations will be observed in subsequent papers.

Mctiernan, James M.↗

NASA NTRS1993

Optical and Hubble Space Telescope ultraviolet spectropolarimetry of 3C 273 and PG 1114+445

New optical spectropolarimetry and broad-band measurements, made during periods when the linear polarization of the quasar 3C 273 was no greater than 1 pct, are combined with ultraviolet polarization measurements made with the Faint Object Spectrograph of the Hubble Space Telescope. Very weak UV polarization during the time of observation is seen in the HST measurements, which is consistent with the completely unpolarized UV continuum and emission lines. Optical spectropolarimetry, however, reveals polarized light, the source of which is consistent with a nonthermal component, diluted by other unpolarized emission sources, such as the 'big blue bump'. Optical spectropolarimetry of the radio-quiet quasar PG 1114+445 is also presented. The polarization of this QSO is thought to result from scattering by dust external to the narrow-line region. 3C 273 and PG 1114+445 are useful in illustrating the range of polarizing mechanisms which can operate in low-polarization QSOs.

Smith, Paul S.↗

NASA NTRS2019

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

thermal protection↗

NASA NTRS2018

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Haskins, Justin↗

NASA NTRS1979

Ultraviolet and X-ray observations of Seyfert galaxies and low z QSOs

An analysis of IUE observations of Seyfert galaxies and QSOs indicates that they have the same energy source and heating mechanisms. Neither collisional de-excitation nor simple dust models are sufficient to explain the small L alpha/H beta ratio of Seyfert galaxies and low z QSOs, which is below the recombination value. For Seyfert galaxies, the Log nu (1450) correlates well with Log W lambda (C IV), with a slope similar to that of QSOs. Regarding X-ray fluxes, which were obtained by the A2 experiment onboard the HEAO-1 satellite, the L alpha luminosity correlates well with the continuum luminosity at 1450 A, and there is a positive correlation between the X-ray luminosity and the full line width at zero intensity.

Wu, C.-C.↗

NASA NTRS1991

Musculoskeletal discipline science plan

Life sciences research in the musculoskeletal discipline must identify possible consequences of weightlessness on this system, understand the mechanisms of these effects, and develop effective and operationally practical countermeasures to protect crewmembers. The musculoskeletal system is highly plastic in that is possesses the inherent capability to adapt its structural and functional properties in accordance with the type and degree of stimuli imposed on it. Prolonged space travel is essentially a period of significant unloading of the musculoskeletal system. This results in adaptive responses in the structure and function of this system, placing it on the low end of a continuum from one of complete disuse to one of maximal use. There is a high probability that the musculoskeletal system is functionally impaired with increasing duration of weightlessness. The purpose of this Discipline Science Plan is to provide a conceptual strategy for NASA's Life Sciences division research and development activities in the area of musculoskeletal function. This document summarizes the current status of the program, outlines available knowledge, establishes goals and objectives, identifies science priorities, and defines research opportunities, which encompass critical questions in the subdiscipline areas (e.g., muscle, bone, and other musculoskeletal connective tissues). These science activities include ground-based and flight; basic, applied, and operational; and animal and human research and development. This document contains a general plan that will be used by both NASA Headquarters Program Offices and the field centers to review and plan basic, applied, and operational intramural and extramural research and development activities in this area.

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