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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Phosphoserine Charge State Drives Ion Condensation and Spatial Polyamine Presentation in Multirepeat Silaffin

Diatom silaffins direct silica biomineralization through heavily post-translationally modified repeat domains, yet how these modifications reshape the multirepeat conformational ensemble remains unknown. We report all-atom MD simulations of a 195-residue construct spanning repeats R1–R7 of Sil1p from Cylindrotheca fusiformis, carrying the full complement of native PTMs: phosphoserine (pSer), long-chain polyamines (LCPA), dimethyllysine (MLY), and trimethylhydroxylysine phosphate (TPL). We simulated three variants (Native, P1/singly deprotonated phosphate, and P2/doubly deprotonated phosphate) at two NaCl concentrations in triplicate for 500 ns each. All systems disorder from the AlphaFold 3 starting structure. Phosphate charge state, not ionic strength, is the dominant control of ensemble compaction and ion organization. Doubly deprotonated phosphate organizes an extensive Na + condensation shell (∼100 ions, 20% of box Na + ) and a heterogeneous bridging network that integrates both pSer and TPL phosphate groups. The resulting ensemble is compact with LCPA side chains exhibiting above-median solvent accessibility in 84% of simulation frames in P2 at 300 mM. This is higher than any other condition we simulated and indicates that polyamine groups are preferentially surface-presented in the most compact, ion-organized state. A charge-neutralization control confirms that this compact state is a structured intermediate maintained by the bridging network, not a simple collapsed globule. Here, this repeat-scale spatial organization is not captured by single-repeat peptide studies. Understanding the dynamics, mechanism, and spatial organization of PTM-rich silaffin at the repeat scale is a step closer to hierarchical biomimetic materials beyond simple silica morphologies.

Amines↗
DOE OSTI2023

Polarization and properties of low-frequency waves in warm magnetized two-fluid plasma

This paper presents the derivation of a general wave dispersion relation for warm magnetized plasma under the two-fluid formalism. The discussion is quite general except for the assumption of low frequency and slow phase speed, for which the displacement current is negligible, under the implicit assumption that the plasma is sufficiently dense to satisfy the condition ωpe>ωce, where ωpe and ωce denote the plasma oscillation frequency and electron gyro frequency, respectively. The present discussion does not invoke charge neutrality associated with the fluctuations although it is implicitly satisfied. The resulting dispersion relation that includes the fluid thermal effects shows that there are three eigen modes, which include those corresponding to ideal MHD, namely, fast, slow, and kinetic Alfvén waves, as well as higher-frequency modes including the ion and electron cyclotron and lower-hybrid resonances. The fluid effects in the ideal MHD wave branches are influenced by the finite Larmor radius scales, and when the wave number in the cross field direction is comparable to these values, the fluid effects become significant. It is found that the Larmor radius should be interpreted in the sense as ion-acoustic gyro-radius instead of ion thermal gyro radius only. That is, it is found that the electrons also contribute to the non-ideal effect associated with the kinetic Alfvén wave. A comprehensive explanation of the polarization of each mode is also presented. The present findings indicate that the polarity may change its sign only for the kinetic Alfvén mode branch and that such a transition is based on the propagation angle. When such a change does take place, it is found that the kinetic Alfvén wave transits to an ion-acoustic mode. For each branch, it is also found that the electric field along the ambient magnetic field is purely transverse.

Physics↗
DOE OSTI2020

High resolution X-ray spectroscopy of Supergiant HMXB 4U1700-37 during the compact object eclipse.

In this work, we present an analysis of the first observation of the iconic High Mass X-ray Binary 4U 1700-37 with the Chandra High Energy Transmission Gratings during an X-ray eclipse. The goal of the observation was to study the structure/physical conditions in the clumpy stellar wind through high resolution spectroscopy. We find that: a) emission line brightness from K shell transitions, corresponding to near neutral species, directly correlates with continuum illumination. However, these lines do not greatly diminish during eclipse. This is readily explained if fluorescence Kα emission comes from the bulk of the wind. b) The highly ionised Fe xxv and Fe xxvi Lyα diminish during eclipse. Thus, they must be produced in the vicinity of the compact object where log ξ > 3. c) to describe the emission line spectrum, the sum of two self consistent photo ionisation models with low ionisation (log ξ ~ -1) and high ionisation (log ξ ~2.4) is required. From their emission measures, the clump-to-interclump density ratio can be estimated to be nc/ni ~ 300. To fit the complex He-like Si xiii profile, the plasma requires a broadening with vbulk ~ 840 km s-1. Reproducing the observed r ≈ f line fluxes requires the addition of a third collisionally ionised plasma. d) Emission lines widths appear unresolved at the hetg gratings resolution with exception of Silicon. There is no clear radial segregation between (quasi)neutral and ionised species, consistent with cold wind clumps interspersed in a hot rarefied interclump medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Post-puff SOL broadening on MAST-U under high-recycling conditions: evidence consistent with cross-field transport changes

Transient broadening of the scrape-off layer (SOL) density profile can modify main-chamber first-wall particle fluxes and divertor loading, yet its control parameters remain debated between divertor-regime transitions, neutral dynamics and changes in cross-field transport. We investigate fueling-driven SOL density-profile evolution and post-fueling relaxation on MAST-Upgrade (MAST-U) in ohmic L-mode, using two otherwise similar double-null Conventional Divertor discharges (I p = 450 kA, B T = 0.33 T) with identical 50 ms low-field side gas puffs; the only intentional difference is the puff start time. Upstream Thomson scattering shows that both discharges develop a transient far-SOL density profile modification, expressed as an increased SOL-width metric λ n e and a far-SOL enhancement consistent with a shoulder-like signature. In the earlier-puff case, the SOL-width metric remains elevated after puff termination and the post-puff decay time scales are systematically longer across the analysed radii. Outer-target Langmuir probes indicate high-recycling conditions during the analysed window (few-eV T e with radially peaked j sat,∥ and q ∥ profiles, without signatures of deep detachment). The outer-divertor collisionality proxy Λ div is elevated in both cases and does not discriminate between the different post-puff persistence. The target-integrated ion flux proxy ∫ J sat dA evolves nearly identically in both discharges when aligned to the puff start. Taken together, these observations suggest that the late/post-puff upstream SOL evolution is not set by parallel exhaust to the outer targetalone and is more consistent with upstream cross-field redistribution, with a possible role for plasma–neutral coupling and fueling geometry.

MAST-U↗
DOE OSTI2024

Effect of detachment on Magnum-PSI ELM-like pulses: direct observations and qualitative results

Abstract Conditions similar to those at the end of the divertor leg in a tokamak were replicated in the linear plasma machine Magnum-PSI. The neutral pressure in the target chamber is then increased to cause the target to transition from an attached to a detached state. Superimposed to this steady state regime, edge localised mode (ELM)-like pulses are reproduced, resulting in a sudden increase in plasma temperature and density, such that the heat flux increases transiently by half an order of magnitude. Visible light emission, target thermography, and Thomson scattering are used to demonstrate that the higher the neutral pressure the more energy is removed from the ELM-like pulse in the volume. If the neutral pressure is sufficiently high, the ELM-like pulse can be prevented from affecting the target and the plasma energy is fully dissipated in the volume instead (ID 4 in table 1). The visible light images allow the division of the ELM-plasma interaction process of ELM energy dissipation into 3 ‘stages’ ranging from no dissipation to full dissipation (the target plasma is detached). In the second publication related to this study, spectroscopic data is analysed with a Bayesian approach, to acquire insights into the significance of molecular processes in dissipating the plasma energy and particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Dependence of ion-cyclotron range of frequencies instabilities on species mix and fast-ion distribution: II. Time evolution

Dedicated DIII-D experiments studied instabilities below the ion cyclotron frequency f ci and at cyclotron harmonics by injecting thirteen different neutral beam populations into plasmas with different thermal compositions of H and D at five different values of toroidal field. The resulting database of 2529 conditions is described in Part 1: Stability. This paper focuses on the temporal evolution. For some beam geometries, the ion cyclotron emission (ICE) is much stronger at the beginning of injection, suggesting the importance of ‘bump-on-tail’ energy drive. Sawtooth crashes cause the emission to cease for some beam types and emission bands, but the opposite effect occurs for others. When unstable, for virtually all conditions and frequency bands, the emission bursts in a cycle reminiscent of predator-prey oscillations. Evidence for nonlinear interaction between ICE harmonics is observed. Strongly unstable modes typically appear within 1 ms from the start of beam injection and often decay within 0.1 ms when the beam turns off, but both the initial rise and final decay of the mode power exhibit a wide variety of behavior.

electromagnetic ion cyclotron instabilities↗
DOE OSTI2025

Plutonium Solubility and Supernate Concentration for Neutralized Fast Critical Assembly Discards to Savannah River Site Tank Waste

The Savannah River Site (SRS) plans to dissolve non-irradiated stainless steel (SS)-clad bundles of Fast Critical Assembly (FCA) materials in eighteen batches.1 FCA dissolution is currently underway in the 6.3D dissolver by simultaneous chemical and electrolytic dissolution, which is required to generate the harsh conditions necessary for dissolution of metal-oxide (MOX) and non-aluminum spent nuclear fuels (NASNFs).2 Nitric acid and potassium fluoride are used to promote chemical dissolution.2 Gadolinium will be added during processing as a thermal neutron poison for criticality control. There are no plans for recovering plutonium from this waste stream. After FCA dissolution, the acidic (HNO3/KF) “discards” containing the dissolved metals will be neutralized by addition of 50 wt% sodium hydroxide to a final free hydroxide concentration of 1.2 M.1 Neutralization will precipitate a slurry of insoluble solids, predominantly metal oxides/hydroxides of plutonium, uranium, and SS components. Small fractions of the SS components, Pu, U, and Gd will remain dissolved in the supernate. The neutralized slurry will be composited to existing radioactive waste storage tanks within the SRS Concentration, Storage, and Transfer Facilities (CSTF) containing other similar sludge batch (SB) materials.1 The fate of soluble plutonium and freshly-precipitated, colloidal plutonium from this process are of concern since the total Pu can challenge the waste acceptance criteria (WAC) at the downstream SRS Liquid Waste (LW) facility. Supernate decants including the neutralized FCA discards (nFCAd) within the CSTF will be composited with salt batch (StB) materials and transferred to the SRS Salt Waste Processing Facility (SWPF), where total plutonium is also of concern.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Fluctuating pH for efficient photomixotrophic succinate production

Cyanobacteria are attracting increasing attention as a photosynthetic chassis organism for diverse biochemical production, however, photoautotrophic production remains inefficient. Photomixotrophy, a method where sugar is used to supplement baseline autotrophic metabolism in photosynthetic hosts, is becoming increasingly popular for enhancing sustainable bioproduction with multiple input energy streams. In this study, the commercially relevant diacid, succinate, was produced photomixotrophically. Succinate is an important industrial chemical that can be used for the production of a wide array of products, from pharmaceuticals to biopolymers. In this system, the substrate, glucose, is transported by a proton symporter and the product, succinate, is hypothesized to be transported by another proton symporter, but in the opposite direction. Thus, low pH is required for the import of glucose and high pH is required for the export of succinate. Succinate production was initiated in a pH 7 medium containing bicarbonate. Glucose was efficiently imported at around neutral pH. Utilization of bicarbonate by CO 2 fixation raised the pH of the medium. As succinate, a diacid, was produced, the pH of the medium dropped. By repeating this cycle with additional pH adjustment, those contradictory requirements for transport were overcome. pH affects a variety of biological factors and by cycling from high pH to neutral pH processes such as CO 2 fixation rates and CO 2 solubility can vary. In this study the engineered strains produced succinate during fluctuating pH conditions, achieving a titer of 5.0gL -1 after 10 days under shake flask conditions. Finally, these results demonstrate the potential for photomixotrophic production as a viable option for the large-scale production of succinate.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Guiding Principles for Geochemical/Thermodynamic Model Development and Validation in Nuclear Waste Disposal: A Close Examination of Recent Thermodynamic Models for H + —Nd 3+ —NO 3 - (—Oxalate) Systems

Development of a defensible source-term model (STM), usually a thermodynamical model for radionuclide solubility calculations, is critical to a performance assessment (PA) of a geologic repository for nuclear waste disposal. Such a model is generally subjected to rigorous regulatory scrutiny. In this article, we highlight key guiding principles for STM model development and validation in nuclear waste management. We illustrate these principles by closely examining three recently developed thermodynamic models with the Pitzer formulism for aqueous H + —Nd 3+ —NO 3 - (—oxalate) systems in a reverse alphabetical order of the authors: the XW model developed by Xiong and Wang, the OWC model developed by Oakes et al., and the GLC model developed by Guignot et al., among which the XW model deals with trace activity coefficients for Nd(III), while the OWC and GLC models are for concentrated Nd(NO 3 ) 3 electrolyte solutions. The principles highlighted include the following: (1) Principle 1. Validation against independent experimental data: A model should be validated against experimental data or field observations that have not been used in the original model parameterization. We tested the XW model against multiple independent experimental data sets including electromotive force (EMF), solubility, water vapor, and water activity measurements. The results show that the XW model is accurate and valid for its intended use for predicting trace activity coefficients and therefore Nd solubility in repository environments. (2) Principle 2. Testing for relevant and sensitive variables: Solution pH is such a variable for an STM and easily acquirable. All three models are checked for their ability to predict pH conditions in Nd(NO 3 ) 3 electrolyte solutions. The OWC model fails to provide a reasonable estimate for solution pH conditions, thus casting serious doubt on its validity for a source-term calculation. In contrast, both the XW and GLC models predict close-to-neutral pH values, in agreement with experimental measurements. (3) Principle 3. Honoring physical constraints: Upon close examination, it is found that the Nd(III)-NO 3 association schema in the OWC model suffers from two shortcomings. Firstly, its second stepwise stability constant for Nd(NO 3 ) 2+ (log K 2 ) is much higher than the first stepwise stability constant for NdNO 3 2+ (log K 1 ), thus violating the general rule of (log K 2 –log K 1 ) < 0, or $\frac{K1}{K2}$>1. Secondly, the OWC model predicts abnormally high activity coefficients for Nd(NO 3 ) 2 + (up to ~900) as the concentration increases. (4) Principle 4. Minimizing degrees of freedom for model fitting: The OWC model with nine fitted parameters is compared with the GLC model with five fitted parameters, as both models apply to the concentrated region for Nd(NO 3 ) 3 electrolyte solutions. The latter appears superior to the former because the latter can fit osmotic coefficient data equally well with fewer model parameters. The work presented here thus illustrates the salient points of geochemical model development, selection, and validation in nuclear waste management.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Comparative Performance of Low Global Warming Potential (GWP) Refrigerants as Replacement for R-410A in a Regular 2-Speed Heat Pump for Sustainable Cooling

Heat pumps are currently being developed to reduce the energy footprint for residential and commercial building space conditioning and water heating loads in cold climates. To mitigate the nocuous impact of greenhouse gas emissions on the environment, and to create a carbon-neutral building stock, alternate lower-GWP refrigerants must also replace the predominant use of R-410A, without re-engineering the mechanical hardware. In this paper, we analyze the performance of lower-GWP alternative refrigerants (R-32, R-452B, R-454B, and R-466A) relative to the conventional R-410A and draw conclusions on the relative performances to meet cooling loads. The simulations are accomplished using the heat pump design model, a well-known, public-domain design tool with a free web interface and downloadable desktop version to support public use and the HVAC R&D community. The contributions contain detailed, hardware-based heat exchanger and system analyses to provide a comprehensive assessment. The results of the simulation are scrutinized from the first (capacity and energy efficiency) and second laws (exergy analysis) to identify sources of systemic inefficiency, the root cause of lost work. This rigorous approach provides an exhaustive analysis of alternate lower-GWP refrigerants to replace R-410A using the same hardware. The results have practical value in engineering heat pumps in an economy that is compelled to alter by the consequences and uncertainties of climate change, to reduce its anthropogenic carbon footprint.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Influence of Real Gas Effects on Chemical Kinetics in Oxycombustion in Supercritical Carbon Dioxide

Oxycombustion in supercritical carbon dioxide is an integral part of the Allam Cycle, a technology that enables carbon-neutral use of fossil-fuels and carbon-negative use of biofuels. We simulate oxycombustion in a realistic combustor geometry for two sets of fuel conditions: pure methane, and a 40 percent methane/60 percent carbon dioxide blend, both at 343.15 K. The fuel jet mixes with a preheated swirler of 20 percent oxygen and 80 percent carbon dioxide at 1005.35 K, with a 100 percent carbon dioxide coflow at 783.15 K. The entire system operates at a pressure of 300 bar, putting the entire system above the critical temperature and pressure of carbon dioxide. Simulations are performed using PeleC, a compressible block-structured adaptive-mesh refinement (AMR) reacting flow code. Direct comparison of results using thermodynamically self-consistent implementations of the ideal gas equation of state and the Soave-Redlich-Kwong (SRK) equation of state allow quantification of the real gas impacts on combustion kinetics, flow temperatures, and pollutant formation.

carbon dioxide↗
DOE OSTI2024

Deep learning of experimental electrochemistry for battery cathodes across diverse compositions

Artificial intelligence (AI) has emerged as a tool for discovering and optimizing novel battery materials. However, the adoption of AI in battery cathode representation and discovery is still limited due to the complexity of optimizing multiple performance properties and the scarcity of high-fidelity data. Here, we present a machine learning model (DRXNet) for battery informatics and demonstrate the application in the discovery and optimization of disordered rocksalt (DRX) cathode materials. We have compiled the electrochemistry data of DRX cathodes over the past 5 years, resulting in a dataset of more than 19,000 discharge voltage profiles on diverse chemistries spanning 14 different metal species. Learning from this extensive dataset, our DRXNet model can capture critical features in the cycling curves of DRX cathodes under various conditions. Our approach offers a data-driven solution to facilitate the rapid identification of novel cathode materials, accelerating the development of next-generation batteries for carbon neutralization.

25 ENERGY STORAGE↗
DOE OSTI2023

Insulators at fractional fillings in twisted bilayer graphene partially aligned to hexagonal boron nitride

At partial fillings of its flat electronic bands, magic-angle twisted bilayer graphene (MATBG) hosts a rich variety of competing correlated phases that show sample-to-sample variations. Divergent phase diagrams in MATBG are often attributed to the sublattice polarization energy scale, tuned by the degree of alignment of the hexagonal boron nitride (hBN) substrates typically used in van der Waals devices. Unaligned MATBG exhibits unconventional superconductor and correlated insulator phases, while nearly perfectly aligned MATBG/hBN exhibits zero-field Chern insulating phases and lacks superconductivity. Here we use scanning tunneling microscopy and spectroscopy (STM/STS) to observe gapped phases at partial fillings of the flat bands of MATBG in a new intermediate regime of sublattice polarization, observed when MATBG is only partially aligned (θ Gr-hBN ≈ 1.65°) to the underlying hBN substrate. Under this condition, MATBG hosts not only phenomena that naturally interpolate between the two sublattice potential limits, but also unexpected gapped phases absent in either of these limits. At charge neutrality, we observe an insulating phase with a small energy gap (Δ < 5 meV) likely related to weak sublattice symmetry breaking from the hBN substrate. In addition, we observe new gapped phases near fractional fillings ν = ±1/3 and ν = ±1/6, which have not been previously observed in MATBG. Importantly, energy-resolved STS unambiguously identifies these fractional filling states to be of single-particle origin, possibly a result of the super-superlattice formed by two moiré superlattices. Finally, our observations emphasize the power of STS in distinguishing single-particle gapped phases from many-body gapped phases in situations that could be easily confused in electrical transport measurements, and demonstrate the use of substrate engineering for modifying the electronic structure of a moiré flat-band material.

Physics↗
DOE OSTI2021

Multi-fluid and kinetic models of partially ionized magnetic reconnection

Magnetic reconnection in partially ionized plasmas is a ubiquitous and important phenomenon in both laboratory and astrophysical systems. Here, simulations of partially ionized magnetic reconnection with well-matched initial conditions are performed using both multi-fluid and fully-kinetic approaches. Despite similar initial conditions, the time-dependent evolution differs between the two models. In multi-fluid models, the reconnection rate locally obeys either a decoupled Sweet–Parker scaling, where neutrals are unimportant, or a fully coupled Sweet–Parker scaling, where neutrals and ions are strongly coupled, depending on the resistivity. In contrast, kinetic models show a faster reconnection rate that is proportional to the fully-coupled, bulk Alfvén speed, $v^*_A$. In this work, these differences are interpreted as the result of operating in different collisional regimes. Multi-fluid simulations are found to maintain $ν_{ni}L/v^*_A$ ≳1, where $ν_{ni}$ is the neutral–ion collision frequency and L is the time-dependent current sheet half-length. This strongly couples neutrals to the reconnection outflow, while kinetic simulations evolve to allow $ν_{ni}L/v^*_A$ <1, decoupling neutrals from the reconnection outflow. Differences in the way reconnection is triggered may explain these discrepancies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Extension of the energetic particle transport kick model in TRANSP to multiple fast ion species

Abstract Alfvénic instabilities (AEs) are well known to cause enhanced transport of energetic particles (EPs) in fusion devices. Most studies until now have focused on characterizing and understanding AE stability in single-species plasmas heated by neutral beams (NB), where deuterium is typically used as both main plasma species and NB fuel. As the fusion community moves toward fusion reactors that target burning plasma conditions, such as ITER, the single-species picture breaks down. Burning plasmas, which will use a mix of deuterium and tritium (DT) as main fuel, also feature the presence of several supra-thermal fusion products such as alpha particles, protons, helium isotopes and high-energy tritium ions. This work presents the extension of the EP transport kick model implemented in the TRANSP time-dependent tokamak transport code to study the combined effect of multiple EP species on AE stability and, in turn, the response of different EP species to plasma instabilities in terms of their redistribution and losses. Further validation of the enhanced model is planned based on experimental results expected from the JET DT campaign scheduled for 2021, in preparation for ITER plasmas and beyond.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Magmatic water content controls the pre-eruptive depth of arc magmas

We report that vanguard efforts in forecasting volcanic eruptions are turning to physics-based models, which require quantitative estimates of magma conditions during pre-eruptive storage. Below active arc volcanoes, observed magma storage depths vary widely (~0 to 20 kilometers) and are commonly assumed to represent levels of neutral buoyancy. Here we show that geophysically observed magma depths (6 ± 3 kilometers) are greater than depths of neutral buoyancy, ruling out this commonly assumed control. Observed depths are instead consistent with predicted depths of water degassing. Intrinsically wetter magmas degas water and crystallize deeper than dry magmas, resulting in viscosity increases that lead to deeper stalling of ascending magma. The water–depth relationship provides a critical constraint for forecasting models by connecting depth of eruption initiation to its volatile fuel.

58 GEOSCIENCES↗
DOE OSTI2023

Uniform momentum and temperature zones in unstably stratified turbulent flows

Wall-bounded turbulent flows exhibit a zonal arrangement, in which streamwise velocity organizes into uniform momentum zones (UMZs), separated by thin layers of elevated interfacial shear. While significant research efforts have focused on these structural features in neutrally stratified flows, the effects of unstable thermal stratification on UMZs and on analogous uniform temperature zones (UTZs) have not been considered previously. In this article, statistical properties of UMZs and UTZs are investigated using a suite of large eddy simulations of unstably stratified turbulent channel flow spanning weakly to highly convective conditions. When normalized by the friction velocity and stability-dependent mixing length, the mean velocity gradient based on UMZ interfacial velocity jumps and the vorticity thickness exhibits good collapse for all stabilities, establishing a link between UMZ properties and scaling predictions from Monin–Obukhov similarity theory. A similar relationship is found between UTZ properties and surface-layer scaling of the mean temperature gradient. In the mixed layer, mean UMZ depth is quasi-constant with wall-normal distance, while the deepest UTZs are found in the centre of the boundary layer. These instantaneous structures are found to be linked to the well-mixed velocity and temperature profiles in the convective mixed layer. Conditional averaging indicates that both UMZ and UTZ interfaces are associated with ejections of momentum and warm updrafts below the interface and sweeps of momentum and cool downdrafts above the interface. These results demonstrate a tangible connection between instantaneous structural features, mean properties and scaling laws in unstably stratified flows.

Mechanics↗
DOE OSTI2024

Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations

Abstract Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influence of the intense electrostatic field (10 10 Vm −1 ), makes them prone to dissociation with or without an exchange of energy amongst them. These processes can affect the analytical performance of atom probe tomography (APT). For instance, neutral molecules formed through dissociation may not be detected at all or with a time of flight no longer related to their mass, causing their loss from the analysis. Here, we evaluated the changes in the measured composition of FeO, Fe 2 O 3 and Fe 3 O 4 across a wide range of analysis conditions. Possible dissociation reactions are predicted by density-functional theory calculations considering the spin states of the molecules. The energetically favoured reactions are traced on to the multi-hit ion correlation histograms, to confirm their existence within experiments, using an automated Python-based routine. The detected reactions are carefully analyzed to reflect upon the influence of these neutrals from dissociation reactions on the performance of APT for analysing iron oxides.

74 ATOMIC AND MOLECULAR PHYSICS↗