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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments

Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined a priori with the ability to shift the trajectory of the optimization based on human-identified findings during the experiment is lacking. Thus, to highlight the best of both human operators and AI-driven experiments, here we present the development of a human–AI collaborated experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly with human real-time feedback. Here, the human guidance overpowers AI at early iteration when prior knowledge (uncertainty) is minimal (higher), while the AI overpowers the human during later iterations to accelerate the process with the human-assessed goal. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and in real-time on an atomic force microscope, with human assessment to find symmetric hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human–AI approaches for curiosity driven exploration of systems across experimental domains.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Persistent and partially mobile oxygen vacancies in Li-rich layered oxides

Increasing the energy density of layered oxide battery electrodes is challenging as accessing high states of delithiation often triggers voltage degradation and oxygen release. Here we utilize transmission-based X-ray absorption spectromicroscopy and ptychography on mechanically cross-sectioned Li 1.18–x Ni 0.21 Mn 0.53 Co 0.08 O 2–δ electrodes to quantitatively profile the oxygen deficiency over cycling at the nanoscale. The oxygen deficiency penetrates into the bulk of individual primary particles (~200 nm) and is well-described by oxygen vacancy diffusion. Using an array of characterization techniques, we demonstrate that, surprisingly, bulk oxygen vacancies that persist within the native layered phase are indeed responsible for the observed spectroscopic changes. We additionally show that the arrangement of primary particles within secondary particles (~5 μm) causes considerable heterogeneity in the extent of oxygen release between primary particles. Finally, our work merges an ensemble of length-spanning characterization methods and informs promising approaches to mitigate the deleterious effects of oxygen release in lithium-ion battery electrodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Role of catalytic nitrile decomposition in tricopper complex mediated direct partial oxidation of methane to methanol

Synthetic homogeneous system known to date performing methane to methanol conversion using O 2 as terminal oxidant is unique and based on copper complex with piperazine-based ligand (Cu 3 L in Fig. 1) in a medium of acetonitrile. Prior work have shown that in order to achieve catalytic turnover, hydrogen peroxide is needed to regenerate the active site. We show in this paper that reaction solvent based on organic nitrile decompose concurrently with methane activation and that in the absence of either acetonitrile, Cu complex or hydrogen peroxide, the catalytic turnover does not happen. We show in this manuscript that the direct methane oxidation to methanol might have been mediated by catalytic Radziszewski oxidation between acetonitrile and H 2 O 2 . Additionally we have discovered that in the absence of methane, peroxide mediated acetonitrile decomposition also makes methanol via a background reaction which was hitherto unknown.

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

Partial oxidation of methane to methanol on boron nitride at near critical acetonitrile

Abstract Direct catalytic conversion of methane to methanol with O 2 has been a fundamental challenge in unlocking abundant natural gas supplies. Metal-free methane conversion with 17% methanol yield based on the limiting reagent O 2 at 275 °C was achieved with near supercritical acetonitrile in the presence of boron nitride. Reaction temperature, catalyst loading, dwell time, methane–oxygen molar ratio, and solvent-oxygen molar ratios were identified as critical factors controlling methane activation and the methanol yield. Extension of the study to ethane (C2) showed moderate yields of methanol (3.6%) and ethanol (4.5%).

03 NATURAL GAS↗
DOE OSTI2021

Quantifying a partial polyamorphic transition in a cerium-based metallic glass during cooling

Cerium-based metallic glasses are prototype polyamorphous systems with pressure-induced polyamorphic transitions extensively reported. Cooling typically has a similar effect on materials as compression with regard to reducing volume. However, previous studies show dramatically different behavior of Ce-based metallic glasses between cooling and compression, whose origin remains unclear. Here, using in situ low-temperature synchrotron high-energy x-ray diffraction, the structural evolution of a Ce68Al10Cu20Co2 metallic glass is accurately determined and analyzed by a structure factor and a reduced pair distribution function (PDF) during cooling from 298 to 83 K. An unusually large linear thermal expansion coefficient is revealed, which is associated with both continuous but inconsistent structural changes between the two subpeaks of the first atomic shell in terms of average bond lengths and coordination numbers. These phenomena are suggested to be attributed to a gradual 4f electron delocalization of only a minimal amount (∼2.6% at 83 K) of Ce atoms by quantitative analysis of the PDF data. However, a previously expected global polymorphic transition from a low-density amorphous state to a high-density amorphous state with an abrupt volume collapse is not observed. Moreover, electrical resistivity also shows a continuous increase during cooling without any sharp change. It is clarified that cryogenic temperatures could facilitate but are not powerful enough alone to trigger a global polymorphic transition in the Ce68Al10Cu20Co2 metallic glass, suggesting a wide distribution of its local atomic environment.

Chen, Zhi↗
DOE OSTI2022

Evaluation of thermodynamic closure models for partially reacted two-phase mixture of condensed phase explosives

One of the key fundamental issues that is crucial in the continuum modeling of reactive flow phenomena is the thermodynamically consistent description of reaction mixture properties. To define the mixture properties, thermodynamic closure rules that relate the properties of the individual reaction components to the mixture properties are required. In the context of reactive two-phase modeling approaches, various strategies to define the thermodynamic closures have been adopted such as pressure temperature (PT) equilibrium between the individual reaction components, pressure (specific) volume (PV) equilibrium, etc. The choice of closure rules determines the relative distribution of specific volume and energy across the reaction components that comprise the mixture. Therefore, depending on the choice of the closure, the mixture thermodynamic behavior can vary. The present work examines the effect of different closure approaches on the thermodynamic properties of the reaction mixture. The analysis is performed for a condensed phase HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) based plastic bonded explosive (PBX) 9501 explosive using four different thermodynamic closures, viz., PT equilibrium, PV equilibrium, volume temperature (VT) equilibrium, and pressure (P) equilibrium with reactants on an isentrope. Furthermore, the relative variations in the thermodynamic properties of the mixture are analyzed and compared under both compression and expansion loading regimes. It is shown that out of the four closure models, only PT equilibrium and P equilibrium closures lead to a thermodynamically accurate description of the mixture under both compression and expansion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Coherent fluctuations in a partially magnetized small magnetron discharge operating on molecular nitrogen

We report experimental data on rotating plasma disturbances in a quasi-steady direct-current magnetron discharge operating with molecular nitrogen at pressures of 27, 40, 67, and 133 Pa. Experiments with a segmented anode measuring the local current flow reveal up to 12 coherent structures (“spokes”) propagating in the +E×B and −E×B azimuthal directions. The current–voltage characteristics are studied and found to follow a negative resistance profile at the lower discharge currents. The existence of coherent structures and the number of spokes observed depend on the discharge current and operating pressure. Lower pressures are more favorable to the retrograde −E×B spoke rotation, which is observed in the 27, 40, and 67 Pa discharges. The results are interpreted with a gradient-driven drift wave model, and using the dispersion relation, we show that the propagation direction depends on the orientation of the local electric field within the plasma. Using an electron fluid model, we show how experimental conditions can lead to field reversals that generate −E×B spoke rotation in the lower pressure discharges.

Physics↗
DOE OSTI2024

Loss cone effects and monotonic sheath conditions of a partially magnetized plasma sheath

In this Letter, we propose the conditions for monotonic plasma sheaths adjacent to a floating wall in the presence of an applied, oblique magnetic field. The electron velocity distribution function (VDF) at the sheath edge obtained from a kinetic model exhibits a loss cone shaped truncation. Using an approximation of the truncated VDF, we derive an analytical framework of the sheath edge condition (i.e., Bohm condition), namely, the relation of ion injection velocity and sheath potential drop as a function of the magnetic field angle. The results show that the sheath edge velocity and total potential drop decrease for a steady-state sheath, which eventually collapses when the magnetic field lines become parallel to the wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Measurements of the electron energy distribution function in partially magnetized low temperature plasmas

While Langmuir probes (LPs) are relatively simple and inexpensive plasma diagnostics for the electron density, temperature, and the electron energy distribution function (EEDF), the interpretation of the measured current–voltage (I–V) characteristic is complicated considerably by the presence of a magnetic field. In regimes where the electron gyroradius is comparable to the probe radius, the electron flux to the probe surface is retarded by reduced mobility across field lines and can no longer be described by a thermal model. Predicting the current collected by the probe in these regimes requires accurate estimates of the plasma diffusion coefficients, which are usually difficult to obtain. In this work, we measure electron energy distribution functions in E×B plasmas with magnetized electrons and non-magnetized ions in argon and krypton gases, using both a LP and laser Thomson scattering (LTS) at various magnetic fields. Using the LTS measurements to provide a robust benchmark for comparison, we compare existing theories describing the flux to the probe under magnetized conditions. We find that even when the electron gyroradius associated with the effective electron temperature is small compared to the probe radius, the EEDF computed using classical probe theory is still robust at energies higher than the energy at which the gyroradius becomes larger than the probe size. For plasmas that are not strongly non-Maxwellian, we formulate a method to extract robust density and temperature measurements using physics-informed fitting techniques to analyze EEDFs computed using classical theory.

Devin, E. G. [Princeton Plasma Physics Laboratory ↗
DOE OSTI2022

Possible quantum phase transition in partially Cu-doped ZrNi 2-x Cu x Ga Heusler alloys

We have studied the magneto-transport properties of a series of ZrNi 2- x Cu x Ga compounds. For all Cu concentration ( x ≤ 0.5) the samples exhibited the L2 1 cubic structure at room temperature and demonstrated superconductivity below 2 K. A superconducting phase transition temperature of as low as ∼1 K and a critical magnetic field of 1.78 T was observed in the system. A linear extrapolation of T C to T = 0 highly indicated that a stoichiometry-dependent superconducting quantum phase transition may occur in ZrNi 2-x Cu x Ga at x c = 0.90.

Khan, Mahmud↗
DOE OSTI2025

High-Fidelity CFD Assessments of Flow Resistance in a 61-Pin Wire-Wrapped Assembly with Partially Blocked Channels

The examination of thermal-hydraulic behaviors in wire-wrapped rod bundles continues to be an active area of research. The sodium fast reactor, a prominent candidate in next-generation nuclear designs, utilizes a hexagonal configuration of wire-wrapped fuel pins. Here, the potential for channel blockage within this compact arrangement poses a significant safety challenge, spurring a number of recent experimental and computational investigations to evaluate its impact on flow and heat transfer. The present work aims to benchmark the high-fidelity NekRS computational fluid dynamics (CFD) solver in predicting the pressure drops associated with substantial blockages, using available experimental data as a reference. A 61-pin wire-wrapped fuel assembly with two flow blockage configurations has been simulated and investigated at a range of low to moderate Reynolds numbers (487 ≤ Re ≤ 14 600). The NekRS solver demonstrates an exponential reduction of spatial discretization error with increasing polynomial order. The high level of agreement between the numerical results and measured data confirms the accuracy and consistency of the present numerical approach. This benchmark study establishes the capability of NekRS to perform reliable hydrodynamic simulations for sodium fast reactor applications and supports its use in design, licensing, and safety analyses.

CFD Benchmarking↗
DOE OSTI2022

Do-calculus enables estimation of causal effects in partially observed biomolecular pathways

Abstract Motivation Estimating causal queries, such as changes in protein abundance in response to a perturbation, is a fundamental task in the analysis of biomolecular pathways. The estimation requires experimental measurements on the pathway components. However, in practice many pathway components are left unobserved (latent) because they are either unknown, or difficult to measure. Latent variable models (LVMs) are well-suited for such estimation. Unfortunately, LVM-based estimation of causal queries can be inaccurate when parameters of the latent variables are not uniquely identified, or when the number of latent variables is misspecified. This has limited the use of LVMs for causal inference in biomolecular pathways. Results In this article, we propose a general and practical approach for LVM-based estimation of causal queries. We prove that, despite the challenges above, LVM-based estimators of causal queries are accurate if the queries are identifiable according to Pearl’s do-calculus and describe an algorithm for its estimation. We illustrate the breadth and the practical utility of this approach for estimating causal queries in four synthetic and two experimental case studies, where structures of biomolecular pathways challenge the existing methods for causal query estimation. Availability and implementation The code and the data documenting all the case studies are available at https://github.com/srtaheri/LVMwithDoCalculus. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Magnetorotational instability in a swirling partially ionized gas

ABSTRACT The magnetorotational instability (MRI) has been proposed as the method of angular momentum transport that enables accretion in astrophysical discs. However, for weakly ionized discs, such as protoplanetary discs, it remains unclear whether the combined non-ideal magnetohydrodynamic (MHD) effects of Ohmic resistivity, ambipolar diffusion, and the Hall effect make these discs MRI stable. While much effort has been made to simulate non-ideal MHD MRI, these simulations make simplifying assumptions and are not always in agreement with each other. Furthermore, it is difficult to directly observe the MRI astrophysically because it occurs on small scales. Here, we propose the concept of a swirling gas experiment of weakly ionized argon gas between two concentric cylinders threaded with an axial magnetic field that can be used to study non-ideal MHD MRI. For our proposed experiment, we derive the hydrodynamic equilibrium flow and a dispersion relation for MRI that includes the three non-ideal effects. We solve this dispersion relation numerically for the parameters of our proposed experiment. We find it should be possible to produce a non-ideal MRI in such an experiment because of the Hall effect, which increases the MRI growth rate when the vertical magnetic field is anti-aligned with the rotation axis. As a proof of concept, we also present experimental results for a hydrodynamic flow in an unmagnetized prototype. We find that our prototype has a small, but non-negligible, α-parameter that could serve as a baseline for comparison to our proposed magnetized experiment, which could be subject to additional turbulence from the MRI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Entropy of Strongly Correlated Electrons in a Partially Filled Landau Level

We use high-resolution chemical potential measurements to extract the entropy of monolayer and bilayer graphene in the quantum Hall regime via the Maxwell relation [(𝑑⁢𝜇)/(𝑑⁢𝑇)]| 𝑁 =−[(𝑑⁢𝑆)/(𝑑⁢𝑁)]| 𝑇 . Measuring the entropy from 𝑇 = 300 K down to 𝑇 = 200 mK, we identify the sequential emergence of quantum Hall ferromagnetism, fractional quantum Hall states, and various charge orders by comparing the measured entropy in different temperature regimes with theoretical models. At the lowest temperature of 𝑇 ≈ 200 mK we perform a detailed study of the entropy near even-denominator fractional quantum Hall states in bilayer graphene, and comment on the possible topological origin of the observed excess entropy.

Assouline, Alexandre [University of California, Sa↗