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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 1,279 records · Page 71

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Building a Framework to Understand Transition Metals' Behavior in Euxinic Conditions (Final Technical Report)

This project focuses first and foremost on metal sulfide geochemistry and mineralogy as controlled by a complex matrix of environmental factors. The principal investigator’s group aim to illuminate the metal-sulfide reaction mechanisms, rates, and pathways through systematic experimentation and data collection and analyzing the relationships between the characteristics of the produced metal sulfide solid-phase/aqueous complexes and the environmental factors. This understanding is essential for obtaining a full picture of the complex cycling patterns of single or multi metal species in sulfidic environments ranging from deep-see basins, hydrothermal vents, inland seas, terrestrial water bodies, to engineered remediation systems. The specific goal of this past project was to illuminate the reaction mechanisms and kinetics of metal anions and sulfide in mixed metal cation-metal anion-sulfide systems under various aqueous conditions (which resembled a range of naturally occurring euxinic settings). For the period of this contract, we investigated the molybdenum-iron-sulfide system, with an emphasis on the conditions that caused solid phase formation. We focused on quantifying the mobility/sequestration of molybdenum under each experimental condition and identified the changes of valence states for each involved element (i.e., Mo, Fe, and S) in the precipitate. We also proposed pathways for the electron transfer that occurred in aqueous chemistry. The major analytical tools used for this study include UV-visible light spectroscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and synchrotron-based X-ray absorption spectroscopy (access gained through facility proposals to the Canadian Light Source). The biggest finding of this project was that besides pH, the iron-sulfur chemistry has a dominant control of the thiolation kinetics and subsequent reduction of Mo(VI), which are likely prerequisites of molybdenum sequestration in anoxic conditions. The results have been written up as manuscript by the end of this project (see Phillips et al.). The experimental results of this project may be critical for advancing our understanding of (1) basic chemistry involving transition metals and reduced sulfur species, (2) the validity of certain geochemical proxies, and (3) the stability and evolution of euxinic geochemical environments. It is noted that the basic results obtained through this project also have implications for Mo-S cluster-based catalyst development in inorganic chemistry and materials sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Study of advanced techniques for determining the long-term performance of components

A study was conducted of techniques having the capability of determining the performance and reliability of components for spacecraft liquid propulsion applications for long term missions. The study utilized two major approaches; improvement in the existing technology, and the evolution of new technology. The criteria established and methods evolved are applicable to valve components. Primary emphasis was placed on the propellants oxygen difluoride and diborane combination. The investigation included analysis, fabrication, and tests of experimental equipment to provide data and performance criteria.

Source record↗

NASA NTRS1976

Numerical simulation of low gravity draining

A boundary value problem was solved numerically for a liquid that is assumed to be inviscid and incompressible, having a motion that is irrotational and axisymmetric, and having a constant (5 degrees) solid-liquid contact angle. The avoidance of excessive mesh distortion, encountered with strictly Lagrangian or Eulerian kinematics, was achieved by introducing an auxiliary kinematic velocity field along the free surface in order to vary the trajectories used in integrating the ordinary differential equations simulating the moving boundary. The computation of the velocity potential was based upon a nonuniform triangular mesh which was automatically revised to varying depths to accommodate the motion of the free surface. These methods permitted calculation of draining induced axisymmetric slosh through the many (or fractional) finite amplitude oscillations that can occur depending upon the balance of draining, gravitational, and surface tension forces. Velocity fields, evolution of the free surface with time, and liquid residual volumes were computed for three and one half decades of Weber number and for two Bond numbers, tank fill levels, and drain radii. Comparisons with experimental data are very satisfactory.

Bizzell, G. D.↗

NASA NTRS1979

Frost-weathering on Mars - Experimental evidence for peroxide formation

The weathering of silicates by frost is investigated in relation to the formation of surface peroxides to which Viking biology experiment results have been attributed. Samples of the minerals olivine and pyroxene were exposed to water vapor at -11 to -22 C and resultant gas evolution and pH were monitored. Experiments reveal the formation of an acidic oxidant upon interaction of the mineral and H2O frost at subfreezing temperatures, which chemical indicators have suggested to be chemisorbed hydrogen peroxide. A model for the formation of chemisorbed peroxide based on the chemical reduction of the mineral by surface frost is proposed, and it is predicted that the perioxide would decay at high temperatures to H2O and adsorbed O, consistent with the long-term storage and sterilization behavior of the soil oxidants observed in the Viking Gas Exchange and Labeled Release experiments.

Huguenin, R. L.↗

NASA NTRS1982

Solitons and ionospheric heating

It is noted that for parameters characterizing the Platteville ionospheric heating facility, the Langmuir wave evolution at the exact reflection point of the heater wave involves an oscillating two-stream instability followed by a collisionally damped three-dimensional soliton collapse. The result gives an alternative explanation for certain experimental observations.

Weatherall, J. C.↗

NASA NTRS1985

Constitutive modeling and computational implementation for finite strain plasticity

This paper describes a simple alternate approach to the difficult problem of modeling material behavior. Starting from a general representation for a rate-tpe constitutive equation, it is shown by example how sets of test data may be used to derive restrictions on the scalar functions appearing in the representation. It is not possible to determine these functions from experimental data, but the aforementioned restrictions serve as a guide in their eventual definition. The implications are examined for hypo-elastic, isotropically hardening plastic, and kinematically hardening plastic materials. A simple model for the evolution of the 'back-stress,' in a kinematic-hardening plasticity theory, that is entirely analogous to a hypoelastic stress-strain relation is postulated and examined in detail in modeling finitely plastic tension-torsion test. The implementation of rate-type material models in finite element algorithms is also discussed.

Reed, K. W.↗

NASA NTRS1986

Direct numerical simulations of a temporally evolving mixing layer subject to forcing

The vortical evolution of mixing layers subject to various types of forcing is numerically simulated using pseudospectral methods. The effect of harmonic forcing and random noise in the initial conditions is examined with some results compared to experimental data. Spanwise forcing is found to enhance streamwise vorticity in a nonlinear process leading to a slow, secondary growth of the shear layer. The effect of forcing on a chemical reaction is favorably compared with experimental data at low Reynolds numbers. Combining harmonic and subharmonic forcing is shown to both augment and later destroy streamwise vorticity.

Claus, Russell W.↗

NASA NTRS1989

Direct numerical simulations of a temporally evolving mixing layer subject to forcing

Claus, R. W.↗

NASA NTRS1991

Guiding principles for vortex flow controls

In the practice of vortex flow controls, the most important factor is that the persistency and obstinacy of a concentrated vortex depend on its stability and dissipation. In this paper, the modern nonlinear stability theory for circulation-preserving flows is summarized, and the dissipation for general viscous flows is analyzed in terms of the evolution of total enstrophy. These analyses provide a theoretical base for understanding relevant physics of vortex flows, and lead to some guiding principles and methods for their controls. Case studies taken from various theoretical and/or experimental works of vortex controls, due to the present authors as well as others, confirm the feasibility of the recommended principles and methods.

Wu, J. Z.↗

NASA NTRS2010

The VASIMR[registered trademark] VF-200-1 ISS Experiment as a Laboratory for Astrophysics

The VASIMR[R] Flight Experiment (VF-200-1) will be tested in space aboard the International Space Station (ISS) in about four years. It will consist of two 100 kW parallel plasma engines with opposite magnetic dipoles, resulting in a near zero-torque magnetic system. Electrical energy will come from ISS at low power level, be stored in batteries and used to fire the engine at 200 kW. The VF-200-1 project will provide a unique opportunity on the ISS National Laboratory for astrophysicists and space physicists to study the dynamic evolution of an expanding and reconnecting plasma loop. Here, we review the status of the project and discuss our current plans for computational modeling and in situ observation of a dynamic plasma loop on an experimental platform in low-Earth orbit. The VF-200-1 project is still in the early stages of development and we welcome new collaborators.

Glover Tim W.↗

NASA NTRS2019

Chemical Ecosystem Selection on Mineral Surfaces Reveals Long-Term Dynamics Consistent with the Spontaneous Emergence of Mutual Catalysis

How did chemicals first become organized into systems capable of self-propagation and adaptive evolution? One possibility is that the first evolvers were chemical ecosystems localized on mineral surfaces and composed of sets of molecular species that could catalyze each other’s formation. We used a bottom-up experimental framework; chemical ecosystem selection (CES) to evaluate this perspective and search for surface-associated; and mutually catalytic chemical systems based on the changes in chemistry they are expected to induce. Here, we report the results of preliminary CES experiments conducted using a synthetic “prebiotic soup” and pyrite grains, which yield dynamical patterns that are suggestive of the emergence of mutual catalysis. While more research is needed to better understand the specific patterns observed here and determine whether they are reflective of self-propagation, these results illustrate the potential power of CES to test competing hypotheses for the emergence of protobiological chemical systems.

autocatalysis↗

NASA NTRSDate not supplied

Towards Integrated Computational Materials Engineering for Quantifying Performance Impacts of Microstructure and Defect Interactions in Powder Bed Fusion Parts

Powder bed fusion (PBF) additive manufacturing (AM) enables the creation of parts with complexity and functionality levels that were previously impossible with traditional manufacturing methods. By modifying the laser power, hatch spacing, or the numerous other processing parameters, the PBF process supports the production of a wide set of materials and geometries. However, that same process parameter design flexibility causes the process-design space of PBF to be massive and expensive to explore experimentally. Another challenge is quality variation across a build. As a part is being built, geometric variance between locations, such as at a thin-wall section vs. the bulk material, may cause the specified processing parameters to no longer be acceptable for producing defect-free printing. Furthermore, if the processing parameters deviate during the print process, it is difficult to assess if the part will still perform satisfactorily. Integrated Computational Materials Engineering (ICME) provides a way to understand and address these various challenges. This talk will present advancements in process-structure simulations of PBF at NASA Langley Research Center. The ability to simulate grain-scale PBF microstructures using the Physically Based Monte Carlo method will be demonstrated and compared to experimental measurements. Techniques for simulating three-dimensional lack-of-fusion and keyhole porosity defects based on the specific processing conditions and approaches for integrating the two porosity prediction techniques alongside the computational microstructure evolution models will be shown. Finally, the integration of simulated PBF microstructures, embedded process defects, and crystal plasticity finite element models to elucidate the interaction of porosity and microstructure on micromechanical fields will be demonstrated. These integrated techniques demonstrate an example of using ICME to relate processing to performance for PBF AM materials. With continued maturity, it is hoped that such ICME approaches will lead to next-generation computational-materials supported qualification and certification of AM parts.

Additive manufacturing↗

DOE OSTI2023

FPGA Architectures for Distributed ML Systems for Real-time Beam Loss De-blending

The Accelerator Real-time Edge AI for Distributed Systems (READS) project’s goal is to create a Artificial Intelligence (AI) system for real-time beam loss de-blending within the accelerator enclosure, which houses two accelerators: the Main Injector (MI) and the Recycler Ring (RR). In periods of joint operation, when both machines contain high intensity beam, radioactive beam losses from MI and RR overlap on the enclosure’s beam loss monitoring Beam Loss Monitor (BLM) system, making it difficult to attribute those losses to a single machine. Incorrect diagnoses result in unnecessary downtime that incurs both financialand experimental cost. The ML system will automatically disentangle each machine’s contributions to those measured losses, while not disrupting the existing operations-critical functions of the BLM system. This paper will focus on the evolution of the architectures, which provided the high-frequency, low-latency collection of synchronized data streams to make real-time inferences. The ML models, used for learning both local and global machine signatures and producing high quality inferences based on raw BLM loss measurements, will only be discussed at a high-level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Single Iridium Atom Doped Ni 2 P Catalyst for Optimal Oxygen Evolution

Single-atom catalysts (SACs) with 100% active sites have excellent prospects for application in the oxygen evolution reaction (OER). However, further enhancement of the catalytic activity for OER is quite challenging, particularly for the development of stable SACs with overpotentials <180 mV. Here, we report an iridium single atom on Ni 2 P catalyst (Ir SA -Ni 2 P) with a record low overpotential of 149 mV at a current density of 10 mA·cm –2 in 1.0 M KOH. The Ir SA -Ni 2 P catalyst delivers a current density up to ∼28-fold higher than that of the widely used IrO 2 at 1.53 V vs RHE. Both the experimental results and computational simulations indicate that Ir single atoms preferentially occupy Ni sites on the top surface. The reconstructed Ir–O–P/Ni–O–P bonding environment plays a vital role for optimal adsorption and desorption of the OER intermediate species, which leads to marked enhancement of the OER activity. Additionally, the dynamic “top-down” evolution of the specific structure of the Ni@Ir particles is responsible for the robust single-atom structure and, thus, the stability property. In conclusion, this Ir SA -Ni 2 P catalyst offers novel prospects for simplifying decoration strategies and further enhancing OER performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Evolutionary Variation in MADS Box Dimerization Affects Floral Development and Protein Abundance in Maize

Interactions between MADS-box transcription factors are critical in the regulation of floral development, and shifting MADS-box protein-protein interactions are predicted to have influenced floral evolution. However, precisely how evolutionary variation in protein-protein interactions affects MADS-box protein function remains unknown. To assess the impact of changing MADS-box protein-protein interactions on transcription factor function, we turned to the grasses, where interactions between B-class MADS-box proteins vary. We tested the functional consequences of this evolutionary variability using maize as an experimental system. We found that differential B-class dimerization was associated with subtle, quantitative differences in stamen shape. In contrast, differential dimerization resulted in large-scale changes to downstream gene expression. Differential dimerization also affected B-class complex composition and abundance, independent of transcript levels. This indicates that differential B-class dimerization affects protein degradation, revealing an important consequence for evolutionary variability in MADS-box interactions. Our results highlight complexity in the evolution of developmental gene networks - changing protein-protein interactions could affect not only the composition of transcription factor complexes, but also their degradation and persistence in developing flowers. Here, our results also show how coding change in a pleiotropic master regulator could have small, quantitative effects on development.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Structural and electronic properties of rare-earth chromites: A computational and experimental study

Here, in this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula R⁢ CrO 3 , where R⁢ represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were synthesized through a facile citrate route. X-ray diffraction, Raman spectroscopy, and UV-Visible spectroscopy were utilized to reveal the structural evolutions in R⁢ ⁢CrO 3 . The lattice parameters, Cr 3+ –O 2 –Cr 3+ bond angle, and CrO 6 octahedral distortions were found to strongly depend on the ionic radii of R⁢ . First-principles calculations based on density-functional theory within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and strongly constrained and appropriately normed (SCAN) meta-GGA were also employed to calculate the structural and electronic properties of R⁢ ⁢CrO 3 . The ground-state energy, lattice constants, electronic structures, and density of states of R⁢ ⁢CrO 3 were calculated. These provide some insights into the electronic characteristics of the R⁢ ⁢CrO 3 compounds. The calculated values of lattice parameters and band gaps with Hubbard U correction (SCAN+ U ) agree well with values measured experimentally and show more accuracy in predicting the ground-state crystal structure and band structure compared to PBE+ U approximation. The band gap of R⁢ ⁢CrO 3 is found to be independent of the ionic radii of R⁢ from both experiments and calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Phase field simulation of anode microstructure evolution of solid oxide fuel cell through Ni(OH) 2 diffusion

Microstructure evolution in a solid oxide fuel cell anode is strongly affected by operating condition. The detailed mesoscale evolution mechanism under operating condition is still under debate. Here we develop a phase-field model to simulate microstructure evolution through formation and diffusion of gaseous Ni(OH)2. We studied the coarsening kinetics and redistribution of Ni under different steam distributions and compare it to that under pure hydrogen condition. Overall, the results suggest that although the presence of a steady gradient of steam leads to redistribution of Ni, Ni(OH) 2 formation and diffusion do not significantly change the Ni coarsening rate under strictly humid conditions, contrary to commonly reported hypotheses. It is concluded that competing mechanisms other than Ni(OH) 2 diffusion must be responsible for the experimentally observed Ni redistribution and enhanced coarsening under humid conditions.

25 ENERGY STORAGE↗

DOE OSTI2024

Programmable Catalyst Structures via Adsorbate-Induced Adatom Assembly

The electronic structure and geometric configuration of oxide-supported metal ions are important coordination properties that can be related to catalytic activity and stability. Herein, we interrogate the coordination environment of mononuclear Pd ions supported on ceria using CO adsorption, infrared vibrational spectroscopy, and DFT modeling. We observed the 15 h continuous co-evolution of a palladium- (2167 cm -1 ) and cerium-carbonyl (2177 cm -1 ) complex by monitoring the $\nu$(CO) infrared region. The slow CO adsorption kinetics were caused by the reactive ligand exchange between an oxygen atom of the support and the CO adsorbate to yield an oxygen vacancy and adsorbed CO 2 . We hypothesize that the co-evolved cerium-carbonyl complex was formed upon CO adsorption at or adjacent to this oxygen vacancy. Our hypothesis was experimentally supported by a dramatic attenuation of the cerium carbonyl signal upon pre-adsorption of water through an apparent competitive adsorption mechanism. The attenuation was also accompanied by a 6 cm -1 redshift of the palladium carbonyl band (2161 cm -1 ) attributed to hydrogen bonding between the carbonyl and a nearby hydroxyl. Characteristic n(CO) stretch frequencies catalogued through CO adsorption onto single crystal ceria by Wöll et al.1 led us to index the cerium carbonyl to the {100} nanofacet of the polycrystalline ceria support. It follows from the observed co-evolution of the two carbonyl complexes that Pd was also adsorbed at the {100} nanofacet. Redeployment of a previously developed DFT model by Ivanova-Shor et al.2 featuring square-planar coordination of Pd2+ at the {100} nanofacet (O 4 Pd) of a Ce 21 O 42 nanoparticle model qualitatively reproduced several experimental observations.

36 MATERIALS SCIENCE↗