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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electrodeposited Zinc-based Films as Anodes for Aqueous Zinc Batteries

Zinc-based batteries have attracted extensive attention in recent years, due to high safety, high capacities, environmental friendliness, and low cost compared to lithium ion batteries. However, the zinc anode suffers primarily from dendrite formation as a mode of failure in the mildly acidic system. Herein, we report on electrochemically deposited zinc (ED Zn) and copper-zinc (brass) alloy anodes, which are critically compared with a standard commercial zinc foil. The film electrodes are of commercially relevant thicknesses (21 and 25µM). The electrodeposited zinc-based anodes exhibit low electrode polarization (~0.025V) and stable cycling performance in 50 cycle consecutive experiments from 0.26-10 mA cm-2 compared to commercial Zn foil. Coulombic efficiencies at 1 mA cm-2 were over 98% for the electrodeposited zinc-based materials and were maintained for over 100 cycles. Furthermore, full cells with an electrodeposited Zn/brass anode, EMD MnO2 cathode, in 1M ZnSO4 + 0.1M MnSO4 delivered capacities of 96.3, and 163 mAh g-1, respectively, at a 100 mA g-1 compared to 92.1 mAh g-1 for commercial Zn. The zinc-based anodes also show better rate capability, delivering full cell capacities of 35.9 and 47.5 mAh g-1 at high current of up to 3 A g-1. Lastly, the electrodeposited zinc-based anodes show enhanced capacity for up to 100 cycles at 100 mA g-1, making them viable anodes for commercial use.

Fayette, Matthew R.↗
DOE OSTI2021

Etched-And-Regrown GaN P–N Diodes with Low-Defect Interfaces Prepared by In Situ TBCl Etching

The ability to form pristine interfaces after etching and regrowth of GaN is a prerequisite for epitaxial selective area doping, which in turn is needed for the formation of lateral PN junctions and advanced device architectures. In this work, we report the electrical properties of etched-and-regrown GaN PN diodes using an in situ Cl-based precursor, tertiary butylchloride (TBCl). We demonstrated a regrowth diode with I–V characteristics approaching that from a continuously grown reference diode. The sources of unintentional contamination from the silicon (Si) impurity and the mediating effect of Si during the TBCl etching are also investigated in this study. Furthermore, this work points to the potential of in situ TBCl etching toward the realization of GaN lateral PN junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D Covalent Organic Frameworks Selectively Crystallized through Conformational Design

In this work, we present a strategy whereby selective formation of imine covalent organic frameworks (COFs) based on linking of triangles and squares into the fjh topology was achieved by the conformational design of the building units. 1,3,5-Trimethyl-2,4,6-tris(4-formylphenyl)benzene (TTFB, triangle) and 1,1,2,2-tetrakis(4-aminophenyl)ethene (ETTA, square) were reticulated into [(TTFB) 4 (ETTA) 3 ] imine , termed COF-790, which was fully characterized by spectroscopic, microscopic, and X-ray diffraction techniques. COF-790 exhibits permanent porosity and a Brunauer-Emmett-Teller (BET) surface area of 2650 m 2 g -1 . Key to the formation of this COF in crystalline form is the pre-designed conformation of the triangle and the square units to give dihedral angles in the range of 75-90°, without which the reaction results in the formation of amorphous product. We demonstrate the versatility of our strategy by also reporting the synthesis and characterization of two isoreticular forms of COF-790, COF-791 and COF-792, based on other square building units.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Revitalizing Iron Redox by Anion-Insertion-Assisted Ferro- and Ferri-Hydroxides Conversion at Low Alkalinity

Iron hydroxides are desirable alkaline battery electrodes for low cost and environmental beneficence. However, hydrogen evolution on charging and Fe 3 O 4 formation on discharging cause low storage capacity and poor cycling life. Here, we report that green rust (GR) (Fe 2+ 4 Fe 3+ 2 (HO – ) 12 SO 4 ), formed via sulfate insertion, promotes Fe(OH) 2 /FeOOH conversion and shows a discharge capacity of ~211 mAh g –1 in half-cells and Coulombic efficiency of 93% after 300 cycles in full-cells. Theoretical calculations show that Fe(OH) 2 /FeOOH conversion is facilitated by intercalated sulfate anions. Classical molecular dynamics simulations reveal that electrolyte alkalinity strongly impacts the energetics of sulfate solvation, and low alkalinity ensures fast transport of sulfate ions. Anion-insertion-assisted Fe(OH) 2 /FeOOH conversion, also achieved with Cl – ion, paves a pathway toward efficient utilization of Fe-based electrodes for sustainable applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Oxygen Vacancies Alter Methanol Oxidation Pathways on NiOOH

A thorough comprehension of the mechanism underlying the methanol oxidation reaction (MOR) on Ni-based catalysts is critical for future electrocatalytic design and development. However, the mechanism of MOR on these materials remains a matter of controversy. Herein, we combine in situ surface-enhanced infrared absorption spectroscopy (SEIRAS) and density functional theory (DFT) calculations to identify the active sites and determine the mechanism of MOR on monometallic Ni-based catalysts in alkaline media. The SEIRAS results show that formate and (bi)carbonate are formed after the commencement of the MOR with potential-dependent relative distributions. These spectroscopic results are in good agreement with the DFT-computed reaction profiles over an oxygen vacancy, suggesting that the MOR mainly proceeds through the formate-involving pathway, in which the early consumption of methanol yields formate as the major product, while increasing potential drives further oxidation of formate to (bi)carbonate. We also find a parallel pathway for the generation of (bi)carbonate at high potentials that bypasses the formation of formate. The two main pathways are thermodynamically more feasible than the one predominantly reported in the literature for MOR on NiOOH that involves CHO and/or CO as key intermediates. These DFT results are supported by spectroscopic evidence showing that no band associated with CHO or CO can be detected by SEIRAS, which is attributed to the nature of the oxygen vacancies as the active sites, suppressing deep dehydrogenation of CH 2 O to CHO. Furthermore, this work thus shows the promising role of defect engineering in promoting the electrocatalytic MOR activity and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Vertex protein PduN tunes encapsulated pathway performance by dictating bacterial metabolosome morphology

Engineering subcellular organization in microbes shows great promise in addressing bottlenecks in metabolic engineering efforts; however, rules guiding selection of an organization strategy or platform are lacking. Here, we study compartment morphology as a factor in mediating encapsulated pathway performance. Using the 1,2-propanediol utilization microcompartment (Pdu MCP) system from Salmonella enterica serovar Typhimurium LT2, we find that we can shift the morphology of this protein nanoreactor from polyhedral to tubular by removing vertex protein PduN. Analysis of the metabolic function between these Pdu microtubes (MTs) shows that they provide a diffusional barrier capable of shielding the cytosol from a toxic pathway intermediate, similar to native MCPs. However, kinetic modeling suggests that the different surface area to volume ratios of MCP and MT structures alters encapsulated pathway performance. Finally, we report a microscopy-based assay that permits rapid assessment of Pdu MT formation to enable future engineering efforts on these structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Spontaneously formed phonon frequency combs in van der Waals solid CrGeTe 3 and CrSiTe 3

Optical phonon engineering through nonlinear effects has been utilized in ultrafast control of material properties. However, nonlinear optical phonons typically exhibit rapid decay due to strong mode-mode couplings, limiting their effectiveness in temperature or frequency sensitive applications. Here we report the observation of long-lived nonlinear optical phonons through the spontaneous formation of phonon frequency combs in the van der Waals material CrXTe 3 (X=Ge, Si) using high-resolution Raman scattering. Unlike conventional optical phonons, the highest A g mode in CrGeTe 3 splits into equidistant, sharp peaks forming a frequency comb that persists for hundreds of oscillations and survives up to 200K. These modes correspond to localized oscillations of Ge 2 Te 6 clusters, isolated from Cr hexagons, behaving as independent quantum oscillators. Introducing a cubic nonlinear term to the harmonic oscillator model, we simulate the phonon time evolution and successfully replicate the observed comb structure. Similar frequency comb behavior is observed in CrSiTe 3 , demonstrating the generalizability of this phenomenon. Our findings demonstrate that Raman scattering effectively probes high-frequency nonlinear phonon modes, offering insight into the generation of long-lived, tunable phonon frequency combs with potential applications in ultrafast material control and phonon-based technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Search for charged excitations of dark matter by KamLAND-Zen experiment

There are many scenarios in which dark matter is a part of a multiplet with an electrically charged state. If WIMP dark matter is accompanied by a charged state separated by a small mass difference, it can form stable bound states with nuclei. The region of observable energy deposition via this process of bound state formation is O(1˜10 MeV). KamLAND-Zen is a large scintillator detector designed for neutrino-less double-beta decay search. This detector is also useful to detect dark matter bound state formations with nuclei. The result from the KamLAND-Zen 400 dataset is reported.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Structure-mechanical properties correlation in bulk LiPON glass produced by nitridation of metaphosphate melts

The glassy solid electrolyte Lithium phosphorous oxynitride (LiPON) has been widely researched in thin film solid state battery format due to its outstanding stability when cycled against lithium. In addition, recent reports show thin film LiPON having interesting mechanical behaviors, especially its ability to resist micro-scale cracking via densification and shear flow. Here, in the present study, we have produced bulk LiPON glasses with varying nitrogen contents by ammonolysis of LiPO 3 melts. The resulting compositions were determined to be LiPO 3-3z/2 N z , where 0 ≤ z ≤ 0.75, and the z value of 0.75 is among the highest ever reported for this series of LiPON glasses. The short-range order structures of the different resulting compositions were characterized by infrared, Raman, 31 P magic angle spinning nuclear magnetic resonance, and X-ray photoelectron spectroscopies. Instrumented nano-indentation was used to measure mechanical properties. It was observed that similar to previous studies, both trigonally coordinated (N t ) and doubly bonded (N d ) N co-exist in the glasses in about the same amounts for z ≤ 0.36, the limit of N content in most previous studies. For glasses with z > 0.36, it was found that the fraction of the N t increased significantly while the fraction of N d correspondingly decreased. The incorporation of nitrogen increased both the elastic modulus and hardness of the glass by approximately a factor of 1.5 when N/P ratio reaches 0.75. At the same time, an apparent embrittlement of the glass was observed due to nitridation, which was revealed by nanoindentation with an extra sharp nanoindenter tip.

25 ENERGY STORAGE↗
DOE OSTI2025

Cations Affect Water Activation on Pt(111) in Alkaline Media

Water activation, oxidatively to produce surface-bound hydroxide (OH*) or reductively to form surface-bound hydrogen (H*) atoms, is ubiquitous in electrocatalysis. We report the impact of cations on the kinetics of the OH* and H* formation from water on single-crystal Pt(111) in alkaline using fast-scan-rate cyclic voltammetry. Isolating the dependence of the electro-adsorption kinetics on pH and ionic strength led to the observation that ion concentrations affected the OH* formation kinetics more strongly than pH. The H* formation exhibited similar behavior, even though the OH* formation rate was observed to be faster by >10x. We attributed the observed ion concentration effect to cations, given that switching cations (from Na + to Li + ) had a bigger impact on the H* and OH* formation rates than switching pH (effectively changing OH – to F – ). We hypothesize the cations softened and allowed the interfacial water layer to more easily reorganize. This result suggests that interfacial water disruption should benefit both H* and OH* electro-adsorption kinetics in alkaline electrolytes.

Lin, Chia-Yi [Cornell Univ., Ithaca, NY (United St↗
DOE OSTI2020

A File Format and API for Dynamic Radar Cross Section Data

Often the Radar Cross-Section (RCS) of a target is incorrectly assumed to be a single number by those unfamiliar with electromagnetic scattering. In actuality, a target's RCS depends on many factors. These factors include radar signal frequency, radar observation angle, as well as target orientation. Another possible parameter (often not considered) is time. The RCS of targets may change over time due to movement, environmental changes, etc. In order to accurately represent the dynamic RCS of a target in a time-stepped analysis, the ability to interface with large RCS datasets efficiently is desired. To this end, a file format and API (written in C++) were developed and are described in this report.

42 ENGINEERING↗
DOE OSTI2023

Development of HPC based phase field simulations tool for modification of alloy morphology to enhance material properties during additive manufacturing (AM) process

Currently, additive manufacturing (AM) technology is extensively used to manufacture aerospace components because of the unique advantages of the technique in producing custom designs, complex geometries in a near-net fashion that significantly reduces the manufacturing cost, and improved energy efficiency. However, the thermodynamic properties of existing aerospace alloys and the thermal conditions that prevail in most of the powder-bed based additive manufacturing processes lead to undesirable columnar / columnar-dendritic microstructures that promote solidification cracking during the process, and the development of anisotropy in the mechanical properties of the as-built components. Time consuming, energy-intensive post AM treatments are required to recover the mechanical properties of the wrought components for which the existing alloy compositions were designed for. However, novel alloy compositions, that exploit the AM thermal conditions to produce fine, equiaxed grain structures in the as-built condition, with mechanical properties equal to or exceeding those of the wrought work-horse alloy, Ti-6Al-4V has recently been demonstrated in Ti-Cu alloys. Significant energy savings up to 66% can be obtained for a typical aerospace component through digitally designing the AM process, process parameters, and alloy composition. The current project focused on developing a fundamental understanding of the evolution of the columnar to equiaxed transition (CET) occurring during solidification under AM thermal conditions in Ti-Cu and Ti-Cu-X alloys using high-fidelity phase field (PF) simulations using the leadership class computing facilities that exist in the national laboratories. The simulations were able to capture the effect of alloy and process conditions on CET, and clearly showed the beneficial effect of a ternary solute addition to Ti-Cu binary alloys on CET. The simulations indicated that bulk nucleation in the liquid ahead of the solidifying epitaxial front was promoted by a large, transient, thermal undercooling promoted by the mismatch between the growth rate of the dendrite tips in the epitaxial front and the imposed solidification rate. AM experiments performed at Raytheon Technologies Research Center using the same thermal conditions used in the PF simulations indicated the formation of equiaxed grains, although the grain size was bigger than the ones reported in the literature. On the other hand, the equiaxed grain size predicted by PF simulations were smaller than the grain size of Ti-Cu alloys reported in the literature. The industry will follow up the existing work in a future program that would involve further optimization of the process for the Ti-Cu-X alloys to demonstrate the application of the process and the alloy to a specific aerospace component.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling graphene sheet growth and dynamical matrix calculations using molecular dynamics

Molecular dynamics (MD) has been an incredibly useful tool to model physical processes that were synthesized experimentally but not fully understood. MD, through the use of semi-empirical inter-atomic potentials, has allowed understanding of different physical processes in materials science. Yet as well as providing useful insights into materials science, molecular dynamics has a wider range of usability. In this report, I will be detailing how MD can be used to study graphene formation from a carbon liquid which requires high temperatures and pressures. Beyond this, I will describe the usefulness of MD for understanding the physics for phonon transport quantum sensors. To do this, MD was employed to determine the dynamical matrix by treating atoms as coupled oscillators. An accurate understanding of the dynamical matrix of a system is required to calculate the non-equilibrium Green’s function used to describe the phonon transport within phonon wave-guides. I found that, across multiple pressures and temperatures, randomly placed carbon atoms will show evidence of pent-first formation with semi-empirical models. Density functional theory (DFT), on the other hand, was too computationally expensive to use for full scale MD simulations, but we have the possibility of training a machine learned interatomic potential to approximate DFT for carbon in the environments being studied for pent-first graphene sheet formation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

COOL-LAMPS. IV. A Sample of Bright Strongly Lensed Galaxies at 3 < z < 4

We report the discovery of five bright, strong gravitationally lensed galaxies at 3 < z < 4: COOL J0101+2055 (z = 3.459), COOL J0104–0757 (z = 3.480), COOL J0145+1018 (z = 3.310), COOL J0516–2208 (z = 3.549), and COOL J1356+0339 (z = 3.753). These galaxies have magnitudes of r AB , z AB < 21.81 mag and are lensed by galaxy clusters at 0.26 < z < 1. This sample nearly doubles the number of known bright lensed galaxies with extended arcs at 3 < z < 4. We characterize the lensed galaxies using ground-based grz/giy imaging and optical spectroscopy. We report model-based magnitudes and derive stellar masses, dust content, and star formation rates via stellar population synthesis modeling. Building lens models based on ground-based imaging, we estimate source magnifications ranging from ~29 to ~180. Combining these analyses, we derive demagnified stellar masses in the range log 10 (M * /M ⊙ ) ~ 9.69 – 10.75 and star formation rates in the youngest age bin in the range log 10 (SFR/(M ⊙ yr -1 )) ~ 0.39 – 1.46, placing the sample galaxies on the massive end of the star-forming main sequence in this redshift interval. In addition, three of the five galaxies have strong Lyα emissions, offering unique opportunities to study Lyα emitters at high redshift in future work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Ice-nucleating particles in precipitation samples from the Texas Panhandle

Ice-nucleating particles (INPs) influence the formation of ice crystals in clouds and many types of precipitation. This study reports unique properties of INPs collected from 42 precipitation samples in the Texas Panhandle region from June 2018 to July 2019. We used a cold stage instrument called the West Texas Cryogenic Refrigerator Applied to Freezing Test system to estimate INP concentrations per unit volume of air (nINP) through immersion freezing in our precipitation samples with our detection capability of >0.006 INP L -1 . A disdrometer was used for two purposes: (1) to characterize the ground-level precipitation type and (2) to measure the precipitation intensity as well as size of precipitating particles at the ground level during each precipitation event. While no clear seasonal variations of n INP values were apparent, the analysis of yearlong ground-level precipitation observation as well as INPs in the precipitation samples showed some INP variations, e.g., the highest and lowest n INP values at -25°C both in the summer for hail-involved severe thunderstorm samples (3.0 to 1130 INP L -1 ), followed by the second lowest at the same temperature from one of our snow samples collected during the winter (3.2 INP L -1 ). Furthermore, we conducted bacteria community analyses using a subset of our precipitation samples to examine the presence of known biological INPs. In parallel, we also performed metagenomics characterization of the bacterial microbiome in suspended ambient dust samples collected at commercial open-lot livestock facilities (cattle feedyards hereafter) in the Texas Panhandle (i.e., the northernmost counties of Texas, also known as “West Texas”) to ascertain whether local cattle feedyards can act as a source of bioaerosol particles and/or INPs found in the precipitation samples. Some key bacterial phyla present in cattle feedyard samples appeared in precipitation samples. However, no known ice nucleation active species were detected in our samples. Overall, our results showed that cumulative n INP in our precipitation samples below -20°C could be high in the samples collected while observing > 10 mm h -1 precipitation with notably large hydrometeor sizes and an implication of cattle feedyard bacteria inclusion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Use of Acoustic Cavitation to Recovery High-Assay Low-Enriched Uranium (HALEU) form TRISO Fuel Particles

Recent interest in advanced nuclear reactor concepts such as small modular reactor (SMR), micro reactor or versatile test reactor (VTR) has increased the demand for high-assay, low-enriched uranium (HALEU). The sustainable management of this resource is integral to successful resurgence of nuclear energy in the United States. The High Temperature Gas-Cooled Reactor (HTGR) concept is a prime candidate for deployment of the new fleet of SMRs, and it will become very important to have a simple and cost-effective technology to recover HALEU from short-burned, defective, or off-specification TRISO fuel particles. We have attempted to harness the high energetics of sonochemistry to penetrate the TRISO fuel particles and recover HALEU via acidic leaching. While the TRISO fuel particle design is inherently “bulletproof,” (due to the silicon carbide (SiC) layer), ultrasonic irradiation may hold the key to convenient access to its valuable contents. Sonochemistry is a field of chemistry based on acoustic cavitation, which is the formation, growth, and collapse of bubbles in liquid media.1,2 The oscillating bubble formation is produced by irradiation of a liquid media with sound waves. Literature reports indicate that collapsing bubbles induced by cavitation produces intense local heating, high pressures, and short lifetimes.1 These localized hot spots reach temperatures of ˜5000 K, pressures approaching 500 atm, and heating and cooling rates exceeding 100 K/s.1 The large temperature and pressure differentials deliver high-energy heating and microscopic explosive shock waves to a liquid media or liquid/solid interface. Cavitation at the surface of a solid in solution induces a deformation in the bubble cavity upon collapse. This deformation reinforces the bubble structure and sends a fast-moving stream of liquid through the cavity at the surface with velocities greater than 100 m/s.3 These energetic impacts have demonstrated an ability to penetrate or simply destroy the SiC shell surrounding the uranium fuel kernel during prolonged exposures to the high-power acoustic waves. Some preliminary results demonstrating HALEU recovery using sonochemistry techniques will be reported.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Description of the Gas Sampling and Circulation System for the LYNM PE1-A Experiment

A series of multiphysics experiments, referred to as Physics Experiment 1 (PE1) is underway at the U.S. Nevada National Security Site. The PE1 series includes detonations of three underground chemical explosions. As the name implies, there are a number of experiments investigating the signals generated by the explosion. The experiment series objectives are outlined in a report from Lawrence Livermore National Laboratory.1 One of the experiments is a gas migration experiment. Gas tracers were imbedded in the explosives and gas sampling boreholes were installed in the formation in the test bed. Connected to the monitoring points is a circulation system that moves gas to a central measurement location. This report does not describe the gas analysis or collection systems, but rather the circulation system that provides the gas for measurement. Here, we have combined four project documents into a single report that describes the design, build, installation, testing, and operation of the gas sampling network.

42 ENGINEERING↗