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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Structural and chemical evolution in layered oxide cathodes of lithium-ion batteries revealed by synchrotron techniques

Abstract Rechargeable battery technologies have revolutionized electronics, transportation and grid energy storage. Many materials are being researched for battery applications, with layered transition metal oxides (LTMO) the dominating cathode candidate with remarkable electrochemical performance. Yet, daunting challenges persist in the quest for further battery developments targeting lower cost, longer lifespan, improved energy density and enhanced safety. This is, in part, because of the intrinsic complexity of real-world batteries, featuring sophisticated interplay among microstructural, compositional and chemical heterogeneities, which has motivated tremendous research efforts using state-of-the-art analytical techniques. In this research field, synchrotron techniques have been identified as a suite of effective methods for advanced battery characterization in a non-destructive manner with sensitivities to the lattice, electronic and morphological structures. This article provides a holistic overview of cutting-edge developments in synchrotron-based research on LTMO battery cathode materials. We discuss the complexity and evolution of LTMO’s material properties upon battery operation and review recent synchrotron-based research works that address the frontier challenges and provide novel insights in this field. Finally, we formulate a perspective on future directions of synchrotron-based battery research, involving next-generation X-ray facilities and advanced computational developments.

25 ENERGY STORAGE↗
DOE OSTI2021

Tensor network study of the m = 1/2 magnetization plateau in the Shastry-Sutherland model at finite temperature

The two-dimensional infinite projected entangled pair state tensor network is evolved in imaginary time with the full update (FU) algorithm to simulate the Shastry-Sutherland model in a magnetic field at finite temperature directly in the thermodynamic limit. We focus on the phase transition into the m = 1/2 magnetization plateau, which was observed in experiments on SrCu 2 (BO 3 ) 2 . For the largest simulated bond dimension, the early evolution in the high-temperature regime is simulated with the simple update (SU) scheme and then, as the correlation length increases, continued with the FU scheme towards the critical regime. We apply a small symmetry-breaking bias field and then extrapolate towards zero bias using a simple scaling theory in the bias field. The combined SU + FU scheme provides an accurate estimate of the critical temperature, even though the results could not be fully converged in the bond dimension in the vicinity of the transition. Here, the critical temperature estimate is improved with a generalized scaling theory that combines two divergent length scales: One due to the bias, and the other due to the finite bond dimension. The obtained results are consistent with the transition being in the universality class of the two-dimensional classical Ising model. The estimated critical temperature is 3.5(2) K, which is well above the temperature 2.1 K used in the experiments.

2-dimensional systems↗
DOE OSTI2026

Advanced Manufacturing of Cathode Materials for Lithium-ion Batteries

Original objectives (per the Statement of Project Objectives) centered on developing and translating a continuous pilot process for cathode materials production while targeting (i) a 29% manufacturing cost reduction, (ii) an 82% energy consumption reduction for cathode production, and (iii) a doubling of manufacturing productivity. Planned validation included characterization at appropriate analytical facilities and electrochemical performance evaluation progressing from half-cells to pouch-cell formats, with a pathway to kilogram-scale production of finished cathode materials for representative testing. Scope evolution: During execution, the project team identified that the surfactant-enabled chemistry offered high selectivity for lithium precipitation from brine sources. A formal scope revision shifted the final project year from cathode manufacturing development to direct lithium extraction/lithium recovery, while maintaining the overarching intent of cost reduction and process simplification relevant to the battery supply chain.

25 ENERGY STORAGE↗
DOE OSTI2024

Hydrodynamical Simulations of Proton Ingestion Flashes in Type I X-Ray Bursts

We perform the first multidimensional fluid simulations of thermonuclear helium ignition underneath a hydrogen-rich shell. This situation is relevant to Type I X-ray bursts on neutron stars that accrete from a hydrogen-rich companion. Using the low-Mach number fluid code MAESTROeX, we investigate the growth of the convection zone due to nuclear burning, and the evolution of the chemical abundances in the atmosphere of the star. We also examine the convective boundary mixing processes that cause the evolution to differ significantly from previous one-dimensional simulations that rely on mixing-length theory. We find that the convection zone grows outward as penetrating fluid elements cool the overlying radiative layer, rather than directly from the increasing entropy of the convection zone itself. Simultaneously, these flows efficiently mix composition, carrying carbon out of and protons into the convection zone even before contact with the hydrogen shell. We discuss the implications of these effects for future modeling of these events and observations.

astrophysical fluid dynamics↗
DOE OSTI2020

Surrogate modelling the Baryonic Universe – I. The colour of star formation

The spectral energy distribution of a galaxy emerges from the complex interplay of many physical ingredients, including its star formation history (SFH), metallicity evolution, and dust properties. Using GALAXPY , a new galaxy spectral prediction tool, and SFHs predicted by the empirical model UNIVERSEMACHINE and the cosmological hydrodynamical simulation IllustrisTNG, we isolate the influence of SFH on optical and near-infrared colours from 320 to 1080 Å at z = 0. By carrying out a principal component analysis, we demonstrate that physically motivated SFH variations modify galaxy colours along a single direction in colour space: the SFH-direction. We find that the projection of a galaxy’s present-day colours on to the SFH-direction is almost completely regulated by the fraction of stellar mass that the galaxy formed over the last billion years. Together with cosmic downsizing, this results in galaxies becoming redder as their host halo mass increases. We additionally study the change in galaxy colours due to variations in metallicity, dust attenuation, and nebular emission lines, finding that these properties vary broad-band colours along distinct directions in colour space relative to the SFH-direction. Finally, we show that the colours of low-redshift Sloan Digital Sky Survey galaxies span an ellipsoid with significant extent along two independent dimensions, and that the SFH-direction is well-aligned with the major axis of this ellipsoid. Our analysis supports the conclusion that variations in SFH are the dominant influence on present-day galaxy colours, and that the nature of this influence is strikingly simple.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Photocatalytic Transfer Hydrogenation in Water: Insight into Mechanism and Catalyst Speciation

Organometallic catalysts with strong metal-to-ligand charge-transfer (MLCT) optical transitions and reactive metal-hydride bonds provide opportunities for new excited-state reactivity. Toward this end, we have investigated photoinduced transfer hydrogenation reactions for a series of Cp*IrH complexes with functionalized bipyridyl ligands. Overcoming the baseline reactivity of this class of catalyst toward hydrogen evolution in aqueous media presents a major challenge for focusing this photochemical reactivity into desired transformations of more complex organic substrates. In this work, a photochemically induced aqueous ketone reduction catalyzed by [Cp*Ir(bpy)H][Cl] is reported and benchmarked to the competing hydrogen evolution reaction (HER). A detailed mechanistic study is conducted of the reduction of cyclohexanone with sodium formate delivering the reducing equivalent. Examining the kinetic profile of the cyclohexanone reduction revealed an unexpected induction period, suggesting a more complex underlying reaction mechanism where product selectivity was not simply a function of direct competition from a common excited-state reactive intermediate. The reaction kinetics were analyzed by variable time normalization analysis (VTNA), and the catalyst resting state was interrogated through operando light-emitting diode (LED) illumination H-1 NMR spectroscopy. Overall, these and other mechanistic studies provide insight into a photochemical reaction pathway to ketone reduction that is distinct from that previously reported for HER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Catalytic disproportionation on carbon superstructures enables long-life, high-loading Li–S batteries

Electrocatalysis has been widely explored as an effective strategy to accelerate polysulfide (PS) conversion and suppress the shuttle effect in lithium–sulfur (Li–S) batteries. However, the underlying mechanisms remain elusive, and electrocatalytic reactions are inactive during cell resting. In this work, we reveal and quantitatively analyze a previously unrecognized sulfur reduction route (SRR) driven by catalytic disproportionation at the carbon cathode surface—fundamentally distinct from conventional electrocatalysis. Unlike conventional stepwise pathways, this SRR enables high-order polysulfides (Sₓ²⁻, x = 5–8) to directly convert into S₈ and Li₂S₂, bypassing low-order intermediates. This sulfur-reduction shortcut is systematically elucidated through high-performance liquid chromatography, revealing the intrinsic catalytic contribution of carbon frameworks and the dynamic evolution of PS species. We demonstrate that carbon superstructures (CSS-0.5), assembled from nanosheet subunits with abundant N/O functionalities and interconnected charge-migration channels, synergistically promote this catalytic process. Benefiting from these features, CSS-0.5 delivers superior electrochemical performance under practical conditions, enabling high sulfur loading (6.0 mg cm⁻²) pouch cells with 80.5% capacity retention over 210 cycles. This study provides the first quantitative evidence of electrocatalytic disproportionation in Li–S batteries, offering mechanistic insights and design principles for advanced sulfur cathodes.

25 ENERGY STORAGE↗
DOE OSTI2023

From Stoner to local moment magnetism in atomically thin Cr2Te3

Abstract The field of two-dimensional (2D) ferromagnetism has been proliferating over the past few years, with ongoing interests in basic science and potential applications in spintronic technology. However, a high-resolution spectroscopic study of the 2D ferromagnet is still lacking due to the small size and air sensitivity of the exfoliated nanoflakes. Here, we report a thickness-dependent ferromagnetism in epitaxially grown Cr 2 Te 3 thin films and investigate the evolution of the underlying electronic structure by synergistic angle-resolved photoemission spectroscopy, scanning tunneling microscopy, x-ray absorption spectroscopy, and first-principle calculations. A conspicuous ferromagnetic transition from Stoner to Heisenberg-type is directly observed in the atomically thin limit, indicating that dimensionality is a powerful tuning knob to manipulate the novel properties of 2D magnetism. Monolayer Cr 2 Te 3 retains robust ferromagnetism, but with a suppressed Curie temperature, due to the drastic drop in the density of states near the Fermi level. Our results establish atomically thin Cr 2 Te 3 as an excellent platform to explore the dual nature of localized and itinerant ferromagnetism in 2D magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Incorporation of GTR (generation–transport–recombination) in semiconductor simulations

With the emergence of phase change memory, where the devices experience extreme thermal gradients (~100 K/nm) during transitions between low and high resistive states, the study of thermoelectric effects at small scales becomes particularly relevant. We had earlier observed asymmetric melting of self-heated nano-crystalline silicon micro-wires, where current densities of ~10 7 A/cm 2 were forced through the wires by 1 μs, ~30 V pulses. The extreme asymmetry can be explained by the generation of considerable amount of minority carriers, transport under the electric field, and recombination downstream, a heat transfer process we termed as generation–transport–recombination, which is in opposite direction of the electronic-convective heat carried by the majority carriers. Here, we present a full semiconductor physics treatment of this carrier-lattice heat transport mechanism and the contribution of the minority carriers on the evolution of the melt–solid interface, which can be applied to various high-temperature electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Engineering an effective three-spin Hamiltonian in trapped-ion systems for applications in quantum simulation

Trapped-ion quantum simulators, in analog and digital modes, are considered a primary candidate to achieve quantum advantage in quantum simulation and quantum computation. The underlying controlled ion–laser interactions induce all-to-all two-spin interactions via the collective modes of motion through Cirac–Zoller or Mølmer–Sørensen schemes, leading to effective two-spin Hamiltonians, as well as two-qubit entangling gates. In this work, the Mølmer–Sørensen scheme is extended to induce three-spin interactions via tailored first- and second-order spin–motion couplings. The scheme enables engineering single-, two-, and three-spin interactions, and can be tuned via an enhanced protocol to simulate purely three-spin dynamics. Analytical results for the effective evolution are presented, along with detailed numerical simulations of the full dynamics to support the accuracy and feasibility of the proposed scheme for near-term applications. With a focus on quantum simulation, the advantage of a direct analog implementation of three-spin dynamics is demonstrated via the example of matter-gauge interactions in the U(1) lattice gauge theory within the quantum link model. The mapping of degrees of freedom and strategies for scaling the three-spin scheme to larger systems, are detailed, along with a discussion of the expected outcome of the simulation of the quantum link model given realistic fidelities in the upcoming experiments. The applications of the three-spin scheme go beyond the lattice gauge theory example studied here and include studies of static and dynamical phase diagrams of strongly interacting condensed-matter systems modeled by two- and three-spin Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Magnetism and magnetoelastic effect in the two-dimensional van der Waals multiferroic CuCrP 2 ⁢S 6

Here, we report a magnetic and neutron diffraction study on the ground state magnetism and field evolution of single-crystal van der Waals multiferroic CuCrP 2 ⁢S 6 . The ordered moments align along the 𝑏 axis in the "𝐴-type" antiferromagnetic configuration with a spin-flop transition along the same direction. Field application along 𝑎 introduces a smooth transition to a fully polarized ferromagnetic state via in-plane spin rotation. These findings resolve the ambiguity of the ground state magnetization direction in CuCrP 2 ⁢S 6 and uncover its field responses, providing a firm basis for future magnetoelectric study. A magnetoelastic coupling effect connecting the interlayer spacing and the magnetic order was further revealed, highlighting the out-of-plane strain as an effective control knob for tuning magnetism both in this system and in related van der Waals magnets.

Guo, Jiasen [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2020

Role of dipole-forbidden autoionizing resonances in nonresonant one-color two-photon single ionization of N 2

We present an experimental and theoretical energy- and angle-resolved study on the photoionization dynamics of non-resonant one-color two-photon single valence ionization of neutral N$_2$ molecules. Using 9.3 eV photons produced via high harmonic generation and a 3-D momentum imaging spectrometer, we detect the photoelectrons and ions produced from one-color two-photon ionization in coincidence. Photoionization of N$_2$ populates the X $^2\Sigma^+_g$, A $^2\Pi_u$, and B $^2\Sigma^+_u$ ionic states of N$_2^+$, where the photoelectron angular distributions associated with the X $^2\Sigma^+_g$ and A $^2\Pi_u$ states both vary with changes in photoelectron kinetic energy of only a few hundred meV. We attribute the rapid evolution in the photoelectron angular distributions to the excitation and decay of dipole-forbidden autoionizing resonances that belong to series of different symmetries, all of which are members of the Hopfield series, and compete with the direct two-photon single ionization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Dark Matter Candidates of a Very Low Mass

We review dark matter (DM) candidates of a very low mass appearing in the window below the traditional weakly interacting massive particle (m χ ≲ 10 GeV) and extending down to m χ ≳ 1 meV, somewhat below the mass limit at which DM becomes wavelike. Such candidates are motivated by hidden sectors such as hidden valleys, which feature hidden forces and rich dynamics, but have evaded traditional accelerator searches for New Physics because of their relatively weak coupling to the Standard Model (SM). Such sectors can still be detected through dedicated low-energy colliders, which, through their intense beams, can have sensitivity to smaller couplings, or through astrophysical observations of the evolution of DM halos and stellar structures, which, through the Universe's epochs, can be sensitive to small DM interactions. We also consider mechanisms whereby the DM abundance is fixed through the interaction with the SM, which directly motivates the search for light DM in terrestrial experiments. The bulk of this review is dedicated to the new ideas that have been proposed for direct detection of such DM candidates of a low mass through nuclear recoils, electronic excitations, or collective modes such as phonons and magnons. The rich tapestry of materials and modes in the condensed matter landscape is reviewed along with specific prospects for detection.

Physics↗
DOE OSTI2023

Physiological potential and evolutionary trajectories of syntrophic sulfate-reducing bacterial partners of anaerobic methanotrophic archaea

Sulfate-coupled anaerobic oxidation of methane (AOM) is performed by multicellular consortia of anaerobic methanotrophic archaea (ANME) in obligate syntrophic partnership with sulfate-reducing bacteria (SRB). Diverse ANME and SRB clades co-associate but the physiological basis for their adaptation and diversification is not well understood. In this work, we used comparative metagenomics and phylogenetics to investigate the metabolic adaptation among the 4 main syntrophic SRB clades (HotSeep-1, Seep-SRB2, Seep-SRB1a, and Seep-SRB1g) and identified features associated with their syntrophic lifestyle that distinguish them from their non-syntrophic evolutionary neighbors in the phylum Desulfobacterota. We show that the protein complexes involved in direct interspecies electron transfer (DIET) from ANME to the SRB outer membrane are conserved between the syntrophic lineages. In contrast, the proteins involved in electron transfer within the SRB inner membrane differ between clades, indicative of convergent evolution in the adaptation to a syntrophic lifestyle. Our analysis suggests that in most cases, this adaptation likely occurred after the acquisition of the DIET complexes in an ancestral clade and involve horizontal gene transfers within pathways for electron transfer (CbcBA) and biofilm formation (Pel). We also provide evidence for unique adaptations within syntrophic SRB clades, which vary depending on the archaeal partner. Among the most widespread syntrophic SRB, Seep-SRB1a, subclades that specifically partner ANME-2a are missing the cobalamin synthesis pathway, suggestive of nutritional dependency on its partner, while closely related Seep-SRB1a partners of ANME-2c lack nutritional auxotrophies. Our work provides insight into the features associated with DIET-based syntrophy and the adaptation of SRB towards it.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A complete grain-level assessment of the stress-strain evolution and associated deformation response in polycrystalline alloys

Polycrystalline alloys are used pervasively across structural applications contingent upon extensive experimental testing. A statistically representative number of tests are required to expose the variability in the material's performance, as a result of non-uniform microstructures and associated micromechanical fields. In a more direct means of capturing this pertinent information, multi-modal experimental techniques are presented to measure and track the complete micromechanical state, evolving during loading, of each and every grain within the regions of interest. Specifically, a combination of high-energy X-ray diffraction microscopy and digital image correlation coupled with electron backscatter diffraction are conducted on a specimen for each of the alloys, Haynes 282 and Ti7Al. The results of the multi-modal analysis definitively demonstrate that the degree of heterogeneity increases with deformation level and is used to assess the number of grains necessary for a representative volume element description of the stress state for each of these materials. Moreover, higher resolution imaging is used for identification of the slip system activity and subsequently used to study slip transmission events. An accurate knowledge of the resolved shear stress in adjacent grains (grain interactions) is demonstrated to be a key descriptor of the slip transmission events.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Metal–Organic Frameworks and Metal–Organic Gels for Oxygen Electrocatalysis: Structural and Compositional Considerations

Increasing demand for sustainable and clean energy is calling for the next-generation energy conversion and storage technologies such as fuel cells, water electrolyzers, CO 2 /N 2 reduction electrolyzers, metal–air batteries, etc. All these electrochemical processes involve oxygen electrocatalysis. Boosting the intrinsic activity and the active-site density through rational design of metal–organic frameworks (MOFs) and metal–organic gels (MOGs) as precursors represents a new approach toward improving oxygen electrocatalysis efficiency. MOFs/MOGs afford a broad selection of combinations between metal nodes and organic linkers and are known to produce electrocatalysts with high surface areas, variable porosity, and excellent activity after pyrolysis. Some recent studies on MOFs/MOGs for oxygen electrocatalysis and their new perspectives in synthesis, characterization, and performance are discussed in this review. New insights on the structural and compositional design in MOF/MOG-derived oxygen electrocatalysts are summarized. Critical challenges and future research directions are also outlined.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transition to turbulence in viscoelastic channel flow of dilute polymer solutions

The transition to turbulence in a plane Poiseuille flow of dilute polymer solutions is studied by direct numerical simulations of a finitely extensible nonlinear elastic fluid with the Peterlin closure. The range of Reynolds number ($Re$)$2000 \le Re \le 5000$is studied but with the same level of elasticity in viscoelastic flows. The evolution of a finite-amplitude perturbation and its effects on the transition dynamics are investigated. A viscoelastic flow begins transition at an earlier time than its Newtonian counterparts, but the transition time appears to be insensitive to polymer concentration in the dilute and semi-dilute regimes studied. Increasing polymer concentration, however, decreases the maximum attainable energy growth during the transition process. The critical or minimum perturbation amplitude required to trigger transition is computed. Interestingly, both Newtonian and viscoelastic flows follow almost the same power-law scaling of$Re^\gamma$with the critical exponent$\gamma \approx -1.25$, which is in close agreement with previous studies. However, a shift downward is observed for viscoelastic flow, suggesting that smaller perturbation amplitudes are required for the transition. A mechanism of the early transition is investigated by the evolution of wall-normal and spanwise velocity fluctuations and flow structure. The early growth of these fluctuations and the formation of quasi-streamwise vortices around low-speed streaks are promoted by polymers, hence causing an early transition. These vortical structures are found to support the critical exponent$\gamma \approx -1.25$. Once the transition process is completed, polymers play a role in dampening the wall-normal and spanwise velocity fluctuations and vortices to attain a drag-reduced state in viscoelastic turbulent flows.

Mechanics↗
DOE OSTI2020

In-situ structure and catalytic mechanism of NiFe and CoFe layered double hydroxides during oxygen evolution

NiFe and CoFe (MFe) layered double hydroxides (LDHs) are among the most active electrocatalysts for the alkaline oxygen evolution reaction (OER). Herein, we combine electrochemical measurements, operando X-ray scattering and absorption spectroscopy, and density functional theory (DFT) calculations to elucidate the catalytically active phase, reaction center and the OER mechanism. We provide the first direct atomic-scale evidence that, under applied anodic potentials, MFe LDHs oxidize from as-prepared α-phases to activated γ-phases. The OER-active γ-phases are characterized by about 8% contraction of the lattice spacing and switching of the intercalated ions. DFT calculations reveal that the OER proceeds via a Mars van Krevelen mechanism. The flexible electronic structure of the surface Fe sites, and their synergy with nearest-neighbor M sites through formation of O-bridged Fe-M reaction centers, stabilize OER intermediates that are unfavorable on pure M-M centers and single Fe sites, fundamentally accounting for the high catalytic activity of MFe LDHs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗