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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The effect of grain boundary yield and disconnections on grain boundary fracture strength

During high-temperature interfacial strain, e.g., creep or sintering, grain boundaries will sample non-equilibrium states associated with the non-equilibrium disconnections that mediate strain. This work tests the hypothesis that those non-equilibrium states should affect the mechanical properties of the grain boundary. High-temperature bicrystal tensile strain experiments performed on Sc-doped ZrO 2 as a function of strain rate enable the observation of fracture before and after grain boundary yield. Yielded boundaries exhibit a median fracture strength ≈ 50 % lower than those that did not yield. Molecular dynamics simulations performed on boundaries with and without interstitial-type disconnection loops indicate that the presence of those loops reduce the failure stress.

36 MATERIALS SCIENCE↗
DOE OSTI2026

How alkyl branching shapes structure in imidazolium and pyrrolidinium NTf 2 ionic liquids

High-energy X-ray scattering experiments and molecular dynamics (MD) simulations were carried out on ionic liquids (ILs) consisting of 1-alkyl-3-methylimidazolium and 1-alkyl-1-methylpyrrolidinium cations. These cations were paired with bis(trifluoromethylsulfonyl)amide anions and identical alkyl tails were used for both cationic species. The goal of this work is to investigate how the nanoscale structure of the ionic liquid changes with the length and with the degree of branching of the alkyl tail, for ILs having a common anion. We investigate spatial correlations in the intermolecular region, focusing on the intrinsic charge-charge interactions that characterize all ionic liquids, as well as the nanoscale domain segregation that is present in IL species with significant nonpolar components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Degradation mechanisms of 1.3 μm C-doped quantum dot lasers grown on native substrate

Here, the aim of this paper is to analyse the degradation modes of 1.3 μm InAs quantum dot laser diodes (QD LDs) grown by using carbon as a p-type dopant, as an alternative to beryllium. The devices were stressed at high current densities, to favor the onset of excited-state (ES) emission, and to study the related degradation phenomena. The study of QD LDs is of fundamental importance for the photonic integrated circuits (PICs). The investigation is based on two types of stress tests: 1) a current step stress and 2) a constant current stress. With these experiments we demonstrate that a) the current is a determining factor for the onset of the ES during the operation of such devices. b) the onset of ES is responsible for a rapid quenching of the ground state (GS) emission. c) stress induces a significant increase in the threshold current of the devices, that is ascribed to the lowering of the injection efficiency, which in turn can be explained by the easier escape of carriers from quantum dots (QDs) from ES energy levels. d) the contribution of defects on the optical and electrical degradation is also discussed.

42 ENGINEERING↗
DOE OSTI2025

Performance of neutron and proton irradiated AC-LGAD sensors

Characterization of strip and pixel AC-LGAD devices with both laser TCT and probe station (IV/CV) will be shown on AC-LGADs irradiated with 1 MeV reactor neutrons at JSI/Ljubljana and with 400 MeV protons at FNAL ITA to fluences from 1e13~$n_{eq}/cm^2$ to a few times 1e15~$n_{eq}/cm^2$. This study was conducted within the scope of the ePIC detector time of flight (TOF) layer R&D program at the EIC, which will feature AC-LGADs with strip and pixel geometry. Sensors in the TOF layer will receive up to 1e13 $n_{eq}/cm^2$ fluence over the lifetime of the experiment.

AC-LGAD strips↗
DOE OSTI2021

Comment on Improved CO 2 Hydrogenation on Ni–ZnO/MCM-41 Catalysts with Cooperative Ni and ZnO Sites

A recent publication from Murthy et al.1 describes experiments in which they proposed the hypothesis that a bifunctional catalyst consisting of adlineated,2 nanometer-sized domains of Ni and ZnO, confined within the pores of MCM-41, hydrogenates carbon dioxide adsorbed on the ZnO using hydrogen atoms produced by the Ni-catalyzed dissociation of H2. The reanalysis of their data presented below suggests that the reaction rates they employed to test their hypothesis, when properly normalized, show little to no effect of bifunctionality. This closer inspection of their data raises the possibility that the observed effects may instead arise from experimental artifacts (e.g., different levels of conversion, finite rates of mass transport) or morphological correlations that were not considered by the authors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Revisiting Selenium Interactions with Pyrite: From Adsorption to Coprecipitation

Interactions of selenium (Se), a trace element bio-essential at low concentrations but highly toxic at high concentrations, with the most abundant sulfide mineral in the Earth's crust, namely pyrite, was investigated over a wide range of time scales. At the nanosecond scale, selenate Se(VI)O 4 2– adsorption onto the net pyrite surface is shown by ab-initio computations to proceed via the formation of a chemical bond between an oxyanion oxygen atom and a surface Fe atom, weakening the other Se-O bonds and reducing Se atom oxidation state. At the hour-to-day scale, adsorption and coprecipitation of selenate Se(VI)O 4 2– and selenite, Se(IV)O 3 2– , were investigated through wet chemical batch experiments at various pH values at different sulfide concentrations. Selenium removal from solution is slower and weaker for selenate than for selenite. After 24h, only 10% of selenate, against 60% of selenite (up to 100% in the presence of sulfide), is removed by the pyrite surface. Independently of its original oxidation state, adsorbed Se is completely reduced to elemental trigonal selenium via adsorption, precipitation or coprecipitation, as shown by XANES spectroscopy. Here, our EXAFS results, compared to published data on Se-rich pyrite, show a Se to S substitution within the pyrite structure. The reductive coprecipitation mechanism of selenium with pyrite represents valuable new insights for improving our understanding of modern and ancient biogeochemical cycles involving Se. In addition, several industries can benefit from direct applications of our findings, such as water treatment, green technologies and sustainable mining.

Adsorption↗
DOE OSTI2025

The Influence of African Easterly Waves on Atlantic Tropical Cyclone Tracks and Landfall in Large Ensembles

African easterly waves (AEWs) are an important precursor or “seed” for Atlantic tropical cyclones (TCs), with 60%–80% of major hurricanes observed to originate from AEWs. However, climate model simulations indicate that AEWs are not necessary to maintain annual Atlantic TC frequency. Furthermore, small ensembles suggest that AEWs may impact the spatial distribution and landfall of Atlantic TCs. Here, we investigated the influence of AEWs on the spatial distribution of Atlantic TC tracks and landfall using 50-member ensembles of TC-permitting regional model simulations for five hurricane seasons characterized by different levels of TC activity. The control simulations are seasonal hindcasts in which AEWs were prescribed through the eastern lateral boundary condition using reanalysis. In the experiments, we suppressed AEWs by applying a 2–10 day filter to the eastern lateral boundary condition. In response to AEW suppression, we discovered statistically significant increases in Atlantic TC frequency (10%–26%) and landfall (16%–44%), a westward shift in TC genesis location and tracks with increased landfall over the Caribbean Islands, southwestern Gulf Coast, and southeastern US coast, and increases in mid-tropospheric relative humidity in the main development region. In addition, we evaluated TC genesis mechanisms in the absence of AEWs and found evidence that the intertropical convergence zone (ITCZ) intensified and extended northward, resulting in ITCZ wave-breaking that shed vortices which served as TC seeds. By uncovering the connections between TC seed types and the likelihood of TC landfall, this research can provide Atlantic coastal and island communities with useful information to prepare for TC impacts.

African easterly waves↗
DOE OSTI2023

Layer-by-layer disentanglement of Bloch states

Layer-by-layer material engineering has produced interesting quantum phenomena such as interfacial superconductivity and the quantum anomalous Hall effect. However, probing electronic states layer-by-layer remains challenging. This is exemplified by the difficulty in understanding the layer origins of topological electronic states in magnetic topological insulators. In this work, we report a layer-encoded frequency-domain photoemission experiment on the magnetic topological insulator (MnBi 2 Te 4 )(Bi 2 Te 3 ) that characterizes the origins of its electronic states. Infrared laser excitations launch coherent lattice vibrations with the layer index encoded by the vibration frequency. Photoemission spectroscopy then tracks the electron dynamics, where the layer information is carried in the frequency domain. This layer-frequency correspondence reveals wavefunction relocation of the topological surface state from the top magnetic layer into the buried second layer, reconciling the controversy over the vanishing broken-symmetry energy gap in (MnBi 2 Te 4 )(Bi 2 Te 3 ) and its related compounds. The layer-frequency correspondence can be harnessed to disentangle electronic states layer-by-layer in a broad class of van der Waals superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Analytical modeling and simulation of electrical contact resistance for elastic rough electrode surface contact including frictional temperature rise

An improved electrical contact resistance (ECR) model for elastic rough electrode contact is proposed, incorporating the effects of asperity interactions and temperature rise by frictional and joule heating. The analytical simulation results show that the ECR decreases steeply at the beginning of the contact between Al and Cu. However, it becomes stabilized after reaching a specific contact force. It is also found that the longer elapsed sliding contact time, the higher ECR due to the increase in electrical resistivity of electrode materials by the frictional temperature rise at the interface. The effects of surface roughness parameters on ECR are studied through the 3 2 full-factorial design-of-experiment analysis. Based on the two representative roughness parameters, i.e., root-mean-square (rms) roughness and asperity radius, their individual and coupled effects on the saturated ECR are examined. The saturated ECR increases with the rms roughness for a rough machined surface condition, but it is hardly affected by the asperity radius. On the other hand, the saturated ECR increases with both the rms roughness and the asperity radius under a smooth thin film surface condition.

42 ENGINEERING↗
DOE OSTI2022

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S 2 ) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S 2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S 2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S 2 emission was not observed in some experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

An automatic multi-precursor flow-type atomic layer deposition system

Designs for two automated atomic layer deposition (ALD) flow reactors are presented, and their capabilities for coating additively manufactured (AM) metal prints are described. One instrument allows the coating of several AM parts in batches, while the other is useful for single part experiments. To demonstrate reactor capabilities, alumina (Al 2 O 3 ) was deposited onto AM 316L stainless steel by dosing with water (H 2 O) vapor and trimethylaluminum (TMA) and purging with nitrogen gas (N 2 ). Both instruments are controlled by custom-programmed LabVIEW software that enables in situ logging of temperature, total pressure, and film thickness using a quartz crystal microbalance. An initial result shows that 150 ALD cycles led to a film thickness of ~55 nm, which was verified with Rutherford backscattering spectroscopy. This indicates that the reactors were indeed depositing single atomic layers of Al 2 O 3 per ALD cycle, as intended.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Defect-induced phonon-resonant scattering and its influence on thermal transport of irradiated thorium-dioxide

Thermal transport in proton irradiated thorium-dioxide (ThO 2 ) is investigated. Using a combination of experiments and first-principles computational framework, the role of lattice defects on thermal conductivity is analyzed. A resonant-phonon scattering mechanism beyond the traditionally considered Rayleigh scattering is found to significantly influence low-temperature thermal transport in the presence of irradiation-induced point defects. The existence of localized phonon modes associated with irradiation-induced defects is suggested by the inability of the first-principles based thermal conductivity model—which considers only three-phonon interactions and phonon-defects scattering using the Tamura formalism—to predict the experimental results, unless a resonant scattering mechanism is included. The emergence of additional peaks in the Raman spectra in the proximity of phonon-resonant frequency provides further evidence for the existence of localized modes. Coupled with a microstructure evolution model, this analysis enables more accurate analysis for contrasting the contributions of different phonon scattering mechanisms across all irradiation doses and temperatures.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Three-chamber electrochemical reactor for selective lithium extraction from brine

Efficient lithium recovery from geothermal brines is crucial for the battery industry. Current electrochemical separation methods struggle with the simultaneous presence of Na + , K + , Mg 2+ , and Ca 2+ because these cations are similar to Li + , making it challenging to separate effectively. We address these challenges with a three-chamber reactor featuring a polymer porous solid electrolyte in the middle layer. This design improves the transference number of Li + (t Li+ ) by 2.1 times compared to the two-chamber reactor and also reduces the chlorine evolution reaction, a common side reaction in electrochemical lithium extraction, to only 6.4% in Faradaic Efficiency. Employing a lithium-ion conductive glass ceramic (LICGC) membrane, the reactor achieved high t Li+ of 97.5% in LiOH production from simulated brine, while the concentrations of Na + K + , Mg 2+ , and Ca 2+ are below the detection limit. Electrochemical experiments and surface analysis elucidated the cation transport mechanism, highlighting the impact of Na + on Li + migration at the LICGC interface.

Science & Technology - Other Topics↗
DOE OSTI2024

Engineering a tumor-selective prodrug T-cell engager bispecific antibody for safer immunotherapy

T-cell engaging (TCE) bispecific antibodies are potent drugs that trigger the immune system to eliminate cancer cells, but administration can be accompanied by toxic side effects that limit dosing. TCEs function by binding to cell surface receptors on T cells, frequently CD3, with one arm of the bispecific antibody while the other arm binds to cell surface antigens on cancer cells. On-target, off-tumor toxicity can arise when the target antigen is also present on healthy cells. The toxicity of TCEs may be ameliorated through the use of pro-drug forms of the TCE, which are not fully functional until recruited to the tumor microenvironment. This can be accomplished by masking the anti-CD3 arm of the TCE with an autoinhibitory motif that is released by tumor-enriched proteases. Here, we solve the crystal structure of the antigen-binding fragment of a novel anti-CD3 antibody, E10, in complex with its epitope from CD3 and use this information to engineer a masked form of the antibody that can activate by the tumor-enriched protease matrix metalloproteinase 2 (MMP-2). We demonstrate with binding experiments and in vitro T-cell activation and killing assays that our designed prodrug TCE is capable of tumor-selective T-cell activity that is dependent upon MMP-2. Furthermore, we demonstrate that a similar masking strategy can be used to create a pro-drug form of the frequently used anti-CD3 antibody SP34. This study showcases an approach to developing immune-modulating therapeutics that prioritizes safety and has the potential to advance cancer immunotherapy treatment strategies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

MHD simulations of cold bubble formation from 2/1 tearing mode during massive gas injection in a tokamak

Massive gas injection (MGI) experiments have been carried out in many tokamaks to study disruption dynamics and mitigation schemes. Two events often observed in those experiments are the excitation of the m = 2, n = 1 magnetohydrodynamic mode, and the formation of cold bubble structure in the temperature distribution before the thermal quench (TQ). Here m is the poloidal mode number, n the toroidal mode number. The physics mechanisms underlying those phenomena, however, have not been entirely clear. In this work, our recent NIMROD simulations of the MGI process in a tokamak have reproduced the main features of both events, which has allowed us to examine and establish the causal relation between them. In these simulations, the 3/1 and 2/1 islands are found to form successively after the arrival of impurity ion cold front at the corresponding q = 3 and q = 2 rational surfaces. At the interface between impurity and plasma, a local thin current sheet forms due to an enhanced local pressure gradient and moves inward following the gas cold front, this may contribute to the formation of a dominant 2/1 mode. Following the growth of the 2/1 tearing mode, the impurity penetration into the core region inside the q = 2 surface gives rise to the formation of the cold bubble temperature structure and initiates the final TQ. Here, a subdominant 1/1 mode developed earlier near the q = 1 surface alone does not cause such a cold bubble formation, however, the exact manner of the preceding impurity penetration depends on the nature of the 1/1 mode: kink-tearing or quasi-interchange.

2/1 tearing mode↗
DOE OSTI2023

Phase-resolved terahertz nanoimaging of W Te 2 microcrystals

The terahertz (THz) electrodynamics of few-layer W⁢Te 2 is dominated by the plasmon response. However, THz surface plasmons (SPs) with long wavelengths in two-dimensional exfoliated crystals are typically confined by the lateral geometry. Direct visualization of the plasmonic standing wave patterns is challenging due to the spatial confinement and low quality factor of the SP, especially for samples that are only a few monolayers thick. Here, we resolve subtle real-space features of the plasmonic response of W⁢Te 2 by augmenting more common scattering amplitude experiments with the phase contrast accomplished within the time-domain version of THz nanoimaging. Amplitude and phase images allow us to quantitatively evaluate the evolution of the plasmonic response at cryogenic temperatures in samples with variable thickness from 3 to 12 monolayers. Further, the proposed imaging modality is universally applicable to the THz near-field nanoscopy of low-dimensional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Rheology of concentrated fiber suspensions with a load-dependent friction coefficient

Here we investigate the effects of fiber aspect ratio, roughness, flexibility, and volume fraction on the rheology of concentrated suspensions in a steady shear flow using direct numerical simulations. We model the fibers as inextensible continuous flexible slender bodies with the Euler-Bernoulli beam equation governing their dynamics suspended in an incompressible Newtonian fluid. The fiber dynamics and fluid flow coupling is achieved using the immersed boundary method. In addition, the fiber surface roughness might lead to interfiber contacts, resulting in normal and tangential forces between the fibers, which follow Coulomb’s law of friction. The surface roughness is modeled as hemispherical protrusions on the fiber surfaces. Their deformation results in a normal load-dependent friction coefficient. Our simulations accurately predict the experimentally observed shear thinning in fiber suspensions. Furthermore, we find that the suspension viscosity η increases with increasing the volume fraction, roughness, fiber rigidity, and aspect ratio. The increase in η is the macroscopic manifestation of a similar increase in the microscopic contact contribution to the total stress with these parameters. In addition, we observe positive and negative first N 1 and second N 2 normal stress differences, respectively, with |N 2 | < |N 1 |, in agreement with previous experiments. Last, we propose a modified Maron-Pierce law to quantify the reduction in the jamming volume fraction by increasing the fiber aspect ratio and roughness. Our results and analysis establish the use of fiber surface tribology to tune the suspension flow behavior.

42 ENGINEERING↗
DOE OSTI2022

Line-Graph Approach to Spiral Spin Liquids

Competition among exchange interactions is able to induce novel spin correlations on a bipartite lattice without geometrical frustration. A prototype example is the spiral spin liquid, which is a correlated paramagnetic state characterized by subdimensional degenerate propagation vectors. Here, using spectral graph theory, we show that spiral spin liquids on a bipartite lattice can be approximated by a further-neighbor model on the corresponding line-graph lattice that is nonbipartite, thus broadening the space of candidate materials that may support the spiral spin liquid phases. As examples, we examine neutron scattering experiments performed on two spinel compounds, ZnCr 2 Se 4 and CuInCr 4 Se 8 , to demonstrate the feasibility of this new approach and expose its possible limitations in experimental realizations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗