Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic processes”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33

Development & Validation of Low-Cost, Highly-Durable, Spinel-Based Materials for SOFC Cathode-Side Contact (Final Report)

A cathode-side contact layer is required to provide and maintain stable electrical conduction paths between the interconnect and cathode in a solid oxide fuel cell (SOFC) stack assembly and thus minimize the ohmic resistance and stack power loss. Current cathode-interconnect contact materials are based on noble metals, electrically-conductive perovskites, their composite materials, etc. These materials are either too expensive or do not possess the overall balanced performance required for the cathode-side contact application. To achieve the DOE SOFC system cost and performance stability goals, a new generation of low-cost, high-performance contact materials needs to be developed. In this project, spinel-based materials thermally converted from the Fe-Ni and Co-Mn based alloy precursors were developed and validated for the cathode-side contact application. The precursor alloy compositions were optimized via a combination of composition screening in the (Ni,Fe) 3 O 4 and (Mn,Co) 3 O 4 spinel system, alloy design using physical metallurgy principles, and cost considerations. The alloy powders with the desired composition and particle size were manufactured via gas atomization. The optimal process parameters for thermal conversion of these alloy precursor layers to a spinel-based layer were identified, i.e., 900°C x 2h in air, which is close to the initial stack firing condition. The area-specific resistances (ASRs) of the interconnect/contact/cathode test assemblies with the developed contact layer were determined for various durations (up to 5000 h) under simulated cathodic operation conditions. Some of the alloy-derived spinel contacts exhibited the lowest ASR and ASR degradation rate. The in-stack performance of the most promising alloy-derived contact layer is currently being evaluated via stack testing. To reduce the stack cost, the Co-Mn based alloy powders were utilized as the precursor for synthesis of dense spinel-based interconnect coating. By optimizing both the initial powder size/distribution and the alloy powder composition, a dense (Mn,Co) 3 O 4 -based spinel coating was achieved. Furthermore, co-sintering of the coating/contact dual-layer structure under the initial stack firing condition was realized by utilizing the tailored Co-Mn alloy precursors. Cost analysis of the developed technology indicated a total stack cost reduction of around 10.6% with the implementation of co-sintering of the interconnect coating and the contact layer during initial stack firing. Since low-cost processes such as screen printing is utilized in the precursor application and no reduction heat treatment is needed for the coating formation, the developed technology can be readily implemented at the industrial partner’s manufacturing facilities with no additional capital investment needed.

08 HYDROGEN↗

H I-to-H{sub 2} transition layers in the star-forming region W43

The process of atomic-to-molecular (H i-to-H{sub 2}) gas conversion is fundamental for molecular-cloud formation and star formation. 21 cm observations of the star-forming region W43 revealed extremely high H i column densities, of 120–180 M{sub ⊙} pc{sup −2}, a factor of 10–20 larger than predicted by H i-to-H{sub 2} transition theories. We analyze the observed H i with a theoretical model of the H i-to-H{sub 2} transition, and show that the discrepancy between theory and observation cannot be explained by the intense radiation in W43, nor be explained by variations of the assumed volume density or H{sub 2} formation rate coefficient. We show that the large observed H i columns are naturally explained by several (9–22) H i-to-H{sub 2} transition layers, superimposed along the sightlines of W43. We discuss other possible interpretations such as a non-steady-state scenario and inefficient dust absorption. The case of W43 suggests that H i thresholds reported in extragalactic observations are probably not associated with a single H i-to-H{sub 2} transition, but are rather a result of several transition layers (clouds) along the sightlines, beam-diluted with diffuse intercloud gas.

79 ASTRONOMY AND ASTROPHYSICS↗

Fe xvii Opacity at Solar Interior Conditions

A recent study of Fe xvii R-matrix calculations aimed at resolving outstanding opacity problems claimed that substantial photon absorption from atomic core ionization processes was not previously considered. It is shown, however, that major opacity models already include cross-sections that are equivalent to the enhancements reported by the R-matrix method. Furthermore, the R-matrix calculations neglected important cross-sections that help to explain why the resultant opacity is lower than other models in the spectral range measured in transmission experiments relevant to the solar interior.

79 ASTRONOMY AND ASTROPHYSICS↗

Photoenzymatic asymmetric incorporation of fluorinated motifs into olefins

Enzymes capable of assimilating fluorinated feedstocks are scarce, which poses a challenge for the biosynthesis of fluorinated compounds used in pharmaceuticals, agrochemicals, and materials. We develop a photoenzymatic hydrofluoroalkylation that adeptly integrates fluorinated motifs into olefins. The photoinduced promiscuity of flavin-dependent ene-reductases enables generation of carbon-centered radicals from iodinated fluoroalkanes, which are directed by the photoenzyme to engage enantioselectively with olefins. This approach facilitates stereocontrol through interaction between a singular fluorinated unit and the enzyme, securing high enantioselectivity at β-, γ-, or δ-positions of fluorinated groups via enzymatic hydrogen atom transfer, a process notably challenging with conventional chemocatalysis. This work advances enzymatic strategies for integrating fluorinated chemical feedstocks and opens new avenues for asymmetric synthesis of fluorinated compounds.

Li, Maolin↗

High-resolution structures of kinesin on microtubules provide a basis for nucleotide-gated force-generation

Microtubule-based transport by the kinesin motors, powered by ATP hydrolysis, is essential for a wide range of vital processes in eukaryotes. We obtained insight into this process by developing atomic models for no-nucleotide and ATP states of the monomeric kinesin motor domain on microtubules from cryo-EM reconstructions at 5–6 Å resolution. By comparing these models with existing X-ray structures of ADP-bound kinesin, we infer a mechanistic scheme in which microtubule attachment, mediated by a universally conserved ‘linchpin’ residue in kinesin (N255), triggers a clamshell opening of the nucleotide cleft and accompanying release of ADP. Binding of ATP re-closes the cleft in a manner that tightly couples to translocation of cargo, via kinesin's ‘neck linker’ element. These structural transitions are reminiscent of the analogous nucleotide-exchange steps in the myosin and F1-ATPase motors and inform how the two heads of a kinesin dimer ‘gate’ each other to promote coordinated stepping along microtubules.

Life Sciences & Biomedicine - Other Topics↗

Metal ferrite spinel energy storage devices and methods for making and using same

1-100 nm metal ferrite spinel coatings are provided on substrates, preferably by using an atomic layer deposition process. The coatings are able to store energy such as solar energy, and to release that stored energy, via a redox reaction. The coating is first thermally or chemically reduced. The reduced coating is then oxidized in a second step to release energy and/or hydrogen, carbon monoxide or other reduced species.

25 ENERGY STORAGE↗

Manufacturing method of photonic crystal

A manufacturing method of a photonic crystal is provided. In the method, a high-refractive-index material is conformally deposited on an exposed portion of a periodic template composed of a low-refractive-index material by an atomic layer deposition process so that a difference in refractive indices or dielectric constants between the template and adjacent air becomes greater, which makes it possible to form a three-dimensional photonic crystal having a superior photonic bandgap. Herein, the three-dimensional structure may be prepared by a layer-by-layer method.

36 MATERIALS SCIENCE↗

Metal ferrite spinel energy storage devices and methods for making and using same

1-100 nm metal ferrite spinel coatings are provided on substrates, preferably by using an atomic layer deposition process. The coatings are able to store energy such as solar energy, and to release that stored energy, via a redox reaction. The coating is first thermally or chemically reduced. The reduced coating is then oxidized in a second step to release energy and/or hydrogen, carbon monoxide or other reduced species.

25 ENERGY STORAGE↗

Lithium battery electrodes with ultra-thin alumina coatings

Electrodes for lithium batteries are coated via an atomic layer deposition process. The coatings can be applied to the assembled electrodes, or in some cases to particles of electrode material prior to assembling the particles into an electrode. The coatings can be as thin as 2 .ANG.ngstroms thick. The coating provides for a stable electrode. Batteries containing the electrodes tend to exhibit high cycling capacities.

25 ENERGY STORAGE↗

In-situ ion irradiation of a spent UO2 fuel: evolution of fission products and nanograins with radiation dose

This study investigates the behavior of fission gas bubbles, five metal precipitates (5MPs) (Mo, Ru, Rh, Tc, Pd) and nanograins in spent uranium dioxide (UO2) fuel under various ion irradiation doses, temperatures, and flux conditions. Utilizing in-situ ion irradiation and advanced transmission electron microscopy, we analyzed the evolution of fission gas bubbles, 5MPs and nanograins in UO2 samples from the Belgium Reactor 3 (BR-3). Our findings reveal significant shrinkage of fission gas bubbles and 5MPs with increasing irradiation dose, accompanied by a decrease in pair density. The study also reveals nanograin coarsening under irradiation. We demonstrate that ion irradiation induces a homogeneous re-solution process where individual atoms are ejected from bubbles and precipitates, leading to their dissolution and subsequent re-precipitation in the matrix. This study provides critical insights into the dynamic behavior of fission products and nanograins under irradiation, facilitating the development of predictive models and contributing to the optimization of nuclear fuel performance and safety.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nanocell with a pressure-controlled Rb atomic vapor column thickness: Critical influence of the thickness on optical processes

A new device is designed: it consists of a nanocell (NC) filled with Rb atom vapors and placed in a vacuum chamber. When the pressure in the chamber changes in the range 0–1 atm, the NC thickness is smoothly varied in the range L = 140–1700 nm, which is caused by the pressure-induced deformation of thin garnet windows in the chamber. The pressure dependence has excellent reproducibility even after many hundreds of cycles of letting in of air and its complete pumping out from the chamber. The accuracy of setting required thickness L is much better than in the wedge-gap NCs to be moved mechanically that were used earlier. The processes of Faraday rotation (FR) of a polarization plane, resonance absorption, and fluorescence are studied using the D{sub 1}-line narrow-band continuous laser radiation when the thickness changes from L = λ/2 (398 nm) to L = 2λ (1590 nm) at a step λ/2. The FR signal is shown to be maximal at L = λ/2 and 3λ/2 and to have the minimum spectral width (≈60 MHz). At L = λ and 2λ, the FR signal is minimal and has the maximum spectral width (≈200 MHz). The resonance absorption demonstrates the same oscillating behavior; however, the effect in the case of FR is much more pronounced. The oscillating effect is absent for resonance fluorescence: its spectral width and amplitude increase monotonically with L. The detected effects are explained and possible applications are noted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Inert gas enhanced laser-assisted purification of platinum electron-beam-induced deposits

Electron-beam-induced deposition patterns, with composition of PtC 5 , were purified using a pulsed laser-induced purification reaction to erode the amorphous carbon matrix and form pure platinum deposits. Enhanced mobility of residual H 2 O molecules via a localized injection of inert Ar–H 2 (4%) is attributed to be the reactive gas species for purification of the deposits. Surface purification of deposits was realized at laser exposure times as low as 0.1 s. The ex situ purification reaction in the deposit interior was shown to be rate-limited by reactive gas diffusion into the deposit, and deposit contraction associated with the purification process caused some loss of shape retention. To circumvent the intrinsic flaws of the ex situ anneal process, in situ deposition and purification techniques were explored that resemble a direct write atomic layer deposition (ALD) process. First, we explored a laser-assisted electron-beam-induced deposition (LAEBID) process augmented with reactive gas that resulted in a 75% carbon reduction compared to standard EBID. Lastly, a sequential deposition plus purification process was also developed and resulted in deposition of pure platinum deposits with high fidelity and shape retention.

43 PARTICLE ACCELERATORS↗

Pertechnetate/perrhenate–capped Zr/Hf–Dihydroxide Dimers: Elucidating Zr–TcO 4 Co–Mobility in the Nuclear Fuel Cycle

Spent nuclear fuel contains heavy element fission products that must be separated for effective reprocessing for a safe and sustainable nuclear fuel cycle. 93 Zr and 99 Tc are high-yield fission products that co-transport in liquid-liquid extraction processes. Here we seek atomic-level information of this co-extraction process, as well as fundamental knowledge about Zr IV (and Hf IV ) aqueous speciation in the presence of topology-directing ligands such as pertechnetate (TcO 4 – ) and non-radioactive surrogate perrhenate (ReO 4 – ). In this context, we show that the flat tetrameric oxyhydroxyl-cluster [M IV 4 (OH) 8 (H 2 O) 16 ] 8+ (and related polymers) is dissociated by perrhenate/pertechnetate to yield isostructural dimers, M 2 (OH) 2 (XO 4 – ) 6 (H 2 O) 6 • 3H 2 O (M=Zr/Hf IV ; X=Re/Tc VII ), elucidated by single-crystal X-ray diffraction. We used these model compounds to understand the pervasive 93 Zr- 99 Tc coextraction with further speciation studies in water, nitric acid, and tetrabutylphosphate (TBP) -kerosene; where the latter two media are relevant to nuclear fuel reprocessing. SAXS (small angle X-ray scattering), compositional evaluation, and where experimentally feasible, ESI-MS (electrospray ionization mass spectrometry) showed that perrhenate/pertechnetate influence Zr/Hf IV -speciation in water. Here, in Zr-XO 4 solvent extraction studies to simulate fuel reprocessing, we provide evidence that TcO 4 – enhances extraction of Zr IV , and compositional analysis of the extracted metal-complexes (Zr-ReO 4 study) is consistent with the crystallized Zr IV 2 (OH) 2 (Re VII O 4 – ) 6 (H 2 O) 6 •dimer.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Electronic Structures and Magnetic Properties of Transition Metal Doped CsPbI{sub 3} Perovskite Compounds by First-Principles Calculation

Transition metal doped cesium lead halide (CsPbI{sub 3}) perovskite compounds were studied for application in photovoltaic solar cells. Electronic structures, chemical shifts of {sup 207}Pb and {sup 127}I-NMR, vibration modes in infrared and Raman spectra of transition metals (Mn{sup 2+}, Fe{sup 2+} or Cu{sup 2+})-doped CsPbI{sub 3} perovskite compounds were studied by the first-principles calculation using density functional theory. The CsPb(Fe)I{sub 3} perovskite crystals had a slight perturbation of crystal field in the coordination structure. The electron density distribution was delocalized on the 5p orbital of I atom, the 3d orbital of Fe atom and the 6p orbital of Pb atom. The first excited process was based on ligand metal charge transfer from the 5p orbital on I atom to the 3d orbital of Fe atom. The chemical shifts of {sup 127}I-NMR were associated with the electron correlation of electron-nuclear spin interaction and nuclear quadrupole interactions based on electron field graduate. The asymmetric vibrations of Pb–I bonds stretching mode related to electron conductivity with scattering of the carrier diffusion as phonon effectiveness. The slight perturbation of the coordination structure in the CsPb(Fe)I{sub 3} perovskite crystal will improve the photovoltaic and optical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Application of Centrifugal Atomization Method for Preparation of Rapidly Solidified Nd-Fe-B Flakes Used for Production of Permanent Magnets

Nd-Fe-B-type permanent magnets are used in applications that require a high-energy product/volume ratio in order to reduce weight. Automotive industry, hard drives, or wind turbines are just examples of an application where their use can be found. Conventional casting techniques reveal the formation of a high quantity of α-Fe and large Nd-rich regions. On the other hand, new techniques, like strip casting, melt-spinning and centrifugal atomization, produce homogeneous and fine-scaled microstructures. This paper discusses the application of rapid solidification by means of the centrifugal atomization method for preparation of Nd-Fe-B flakes. The effect of alloy composition and various process parameters of centrifugal atomization on the microstructure of rapidly solidified Nd-Fe-B alloy were investigated. The microstructures and the phase composition were examined by metallographic techniques, namely optical and scanning electron microscopy. Additionally, the influence of the processing parameters on the microstructures of as-cast flakes and subsequent magnetic properties of the prepared magnets will be discussed.

36 MATERIALS SCIENCE↗

Zeolitic imidazolate framework membranes made by ligand-induced permselectivation

Zeolitic imidazolate framework (ZIF) membranes are emerging as a promising energy-efficient separation technology. However, their reliable and scalable manufacturing remains a challenge. We demonstrate the fabrication of ZIF nanocomposite membranes by means of an all-vapor-phase processing method based on atomic layer deposition (ALD) of ZnO in a porous support followed by ligand-vapor treatment. After ALD, the obtained nanocomposite exhibits low flux and is not selective, whereas after ligand-vapor (2-methylimidazole) treatment, it is partially transformed to ZIF and shows stable performance with high mixture separation factor for propylene over propane (an energy-intensive high-volume separation) and high propylene flux. Membrane synthesis through ligand-induced permselectivation of a nonselective and impermeable deposit is shown to be simple and highly reproducible and holds promise for scalability.

Science & Technology - Other Topics↗

Decoupling the role of stress and corrosion in the intergranular cracking of noble-metal alloys

Intergranular stress-corrosion cracking (IGSCC) is a form of environmentally induced crack propagation causing premature failure of elemental metals and alloys. It is believed to require the simultaneous presence of tensile stress and corrosion; however, the exact nature of this synergy has eluded experimental identification. For noble metal alloys such as Ag–Au, IGSCC is a consequence of dealloying corrosion, forming a nanoporous gold layer that is believed to have the ability to transmit cracks into grain boundaries in un-dealloyed parent phase via a pure mechanical process. Here using atomic-scale techniques and statistical characterizations for this alloy system, we show that the separate roles of stress and anodic dissolution can be decoupled and that the apparent synergy exists owing to rapid time-dependent morphology changes at the dealloyed layer/parent phase interface. We discuss the applicability of our findings to the IGSCC of important engineering Fe- and Ni-based alloys in critical applications.

36 MATERIALS SCIENCE↗

Tuning crystallization pathways through sequence engineering of biomimetic polymers

Two-step nucleation pathways in which disordered, amorphous, or dense liquid states precede the appearance of crystalline phases have been reported for a wide range of materials, but the dynamics of such pathways are poorly understood. Moreover, whether these pathways are general features of crystallizing systems or a consequence of system-specific structural details that select for direct versus two-step processes is unknown. Using atomic force microscopy to directly observe crystallization of sequence-defined polymers, we show that crystallization pathways are indeed sequence dependent. When a short hydrophobic region is added to a sequence that directly forms crystalline particles, crystallization instead follows a two-step pathway that begins with the creation of disordered clusters of 10–20 molecules and is characterized by highly non-linear crystallization kinetics in which clusters transform into ordered structures that then enter the growth phase. The results shed new light on non-classical crystallization mechanisms and have implications for the design of self-assembling polymer systems.

36 MATERIALS SCIENCE↗