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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ligand‐Directed Actinide Oxo‐Bond Manipulation in Actinyl Thiacalix[4]arene Complexes

Understanding the chemistry of the inert actinide oxo bond in actinyl ions AnO2 2+ is important for controlling actinide behavior in the environment, during separations, and in nuclear waste (An=U, Np, Pu). The thioether calixarene TC4A (4-tert-butyltetrathiacalix[4]arene) binds equatorially to the actinyl cation forming a conical pocket that differentiates the two trans-oxo groups. The 'ate' complexes, [A]2[UO2(TC4A)] (A=[Li(DME)2], HNEt3) and [HNEt3]2[AnO2(TC4A)] (An=U, Np, Pu), enable selective oxo chemistry. Silylation of the UVI oxo groups by bis(trimethylsilyl)pyrazine occurs first at only the unencapsulated exo oxo and only one silylation is needed to enable migration of the endo oxo out of the cone, whereupon a second silylation affords the stable UIV cis-bis(siloxide) [A]2[U(OSiMe3)2(TC4A)]. Calculations confirm that only one silylation event is needed to initiate oxo rearrangement, and that the putative cis dioxo isomer of [UO2(TC4A)]2- would be stable if it could be accessed synthetically, at only 23 kcal.mol-1 in energy above the classical trans dioxo. Calculations for the transuranic cis[AnO2(TC4A)]2- (An=Np, Pu) are at higher energies, 30-35 kcal.mol-1, retaining the U complexes as the more obvious target for a cis-dioxo actinyl ion. The aryloxide (OAr) groups of the macrocycle are essential in stabilizing this as-yet unseen uranyl geometry as further bonding in the TC4A U-OAr groups stabilizes the U=O 'yl' bonds, explaining the stability of the putative cis[UO2(TC4A)]2- in this ligand framework.

Pyrch, Mikaela M↗
DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗
DOE OSTI2024

Self-consistent quasiparticle G W and hybrid functional calculations for Al/InAs/Al heterojunctions: Band offset and spin-orbit coupling effects

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle G W (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stabilizing Non-Abelian Topological Order Against Heralded Noise via Local Lindbladian Dynamics

An important open question for the current generation of highly controllable quantum devices is understanding which phases can be realized as stable steady states under local quantum dynamics. In this work, we show how robust steady-state phases with both Abelian and non-Abelian mixed-state topological order can be stabilized, in two spatial dimensions, against generic “heralded” noise using active dynamics that incorporate measurement and feedback, modeled as a fully local Lindblad master equation. These topologically ordered steady states are two-way connected to pure topologically ordered ground states using local quantum channels, and preserve quantum information for a time that is exponentially large in the system size. Specifically, we present explicit constructions of families of local Lindbladians for both Abelian (ℤ 2 ) and non-Abelian (𝐷 4 ) topological order whose steady states host mixed-state topological order when the noise is below a threshold strength. As the noise strength is increased, these models exhibit first-order transitions to intermediate mixed-state phases where they encode robust classical memories, followed by (first-order) transitions to a trivial steady state at high noise rates. When the noise is imperfectly heralded, steady-state order disappears but our active dynamics significantly enhances the lifetime of the encoded logical information. To carry out the numerical simulations for the non-Abelian 𝐷 4 case, we introduce a generalized stabilizer tableau formalism that permits efficient simulation of the non-Abelian Lindbladian dynamics.

Monte Carlo methods↗
DOE OSTI2025

Ligand‐Directed Actinide Oxo‐Bond Manipulation in Actinyl Thiacalix[4]arene Complexes

Abstract Understanding the chemistry of the inert actinide oxo bond in actinyl ions AnO 2 2+ is important for controlling actinide behavior in the environment, during separations, and in nuclear waste (An=U, Np, Pu). The thioether calixarene TC4A (4‐ tert ‐butyltetrathiacalix[4]arene) binds equatorially to the actinyl cation forming a conical pocket that differentiates the two trans‐ oxo groups. The ‘ate’ complexes, [A] 2 [UO 2 (TC4A)] (A=[Li(DME) 2 ], HNEt 3 ) and [HNEt 3 ] 2 [AnO 2 (TC4A)] (An=U, Np, Pu), enable selective oxo chemistry. Silylation of the U VI oxo groups by bis(trimethylsilyl)pyrazine occurs first at only the unencapsulated exo oxo and only one silylation is needed to enable migration of the endo oxo out of the cone, whereupon a second silylation affords the stable U IV cis‐ bis(siloxide) [A] 2 [U(OSiMe 3 ) 2 (TC4A)]. Calculations confirm that only one silylation event is needed to initiate oxo rearrangement, and that the putative cis dioxo isomer of [UO 2 (TC4A)] 2− would be stable if it could be accessed synthetically, at only 23 kcal.mol −1 in energy above the classical trans dioxo. Calculations for the transuranic cis [AnO 2 (TC4A)] 2− (An=Np, Pu) are at higher energies, 30–35 kcal.mol −1 , retaining the U complexes as the more obvious target for a cis ‐dioxo actinyl ion. The aryloxide (OAr) groups of the macrocycle are essential in stabilizing this as‐yet unseen uranyl geometry as further bonding in the TC4A U‐O Ar groups stabilizes the U=O ‘yl’ bonds, explaining the stability of the putative cis [UO 2 (TC4A)] 2− in this ligand framework.

Pyrch, Mikaela M. [College of Chemistry University↗
DOE OSTI2024

Self-assembled reconfigurable pump architectures via magnetic colloidal swarms

Self-assembled swarms of interactive active units, which are adaptive and dynamically reconfigurable to accommodate different functionalities, represent a promising platform for the development of next-generation robotics. Here, we utilize the emergent collective behavior of active magnetic colloids confined in quasi-two-dimensional arrays of overlapping wells to demonstrate the self-organization of a colloidal swarm into a dynamic pump architecture capable of controlled transport of passive cargo particles. This dynamic architecture provides a global unidirectional looping flow pattern along the entire length of the system. We show that the flow direction of the dynamic swarm-based pump can be externally controlled by a phase shift of a driving magnetic field energizing the swarm. The experimental observations are supported by computational modeling based on phenomenological coarse-grained particle dynamics coupled to shallow-water Navier-Stokes hydrodynamics. In conclusion, our findings demonstrate how the emergent collective behavior of a swarm can be orchestrated into a desired functionality by exploiting the interplay between activity and confinement potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Can classical DEM simultaneously capture compressibility and flowability of milled biomass?

Accurate prediction of the rheological behavior of biomass is essential for the design and operation of hoppers, feeders, and storage systems in biorefineries. This study examines whether the classical, coarse-grained discrete element method (DEM) formulation can simultaneously reproduce the compressibility and flowability of milled herbaceous biomass, using Miscanthus × giganteus as a representative material. The model represents particles as rigid spheres interacting through Hertz-Mindlin elastic-frictional contacts augmented with an area-dependent cohesion term. Laboratory cyclic compression and wedge-shaped hopper discharge experiments were used as calibration benchmarks. Although the model can independently reproduce each behavior by appropriately tuning particle Young's modulus E and cohesion energy density k, an extensive parametric investigation comprising more than 600 simulations reveals that the optimal parameter regions for compression and hopper flow are distinct and non-overlapping in (E, k) space. Surrogate surface analysis further shows that the corresponding objective-function valleys exhibit similar trends but are approximately parallel and spatially offset, precluding a unified calibration within the explored domain. Sensitivity analysis indicates that compressibility is governed predominantly by stiffness and cohesion, whereas the slope of the mass flow rate-opening relation in hopper discharge is primarily controlled by tangential friction. Extensions incorporating particle size distribution and clumped-sphere representations do not eliminate the incompatibility. These results systematically reveal, for the first time, the structural limitation of simplified DEM formulations in representing biomass rheological behavior, underscoring the necessity for models incorporating additional physical mechanisms, such as particle deformability or enhanced interlocking, to achieve unified predictive capability for biomass handling behavior.

09 BIOMASS FUELS↗
DOE OSTI2024

Evidence for Rashba magnetism in ultrathin ferromagnet–heavy metal bilayers

Here, we show that ultrathin transition ferromagnet–heavy metal bilayers exhibit anomalous temperature- and electric bias-dependent behaviors near the Curie temperature, inconsistent with the usual Weiss magnetism. Characterization by several complementary techniques and analysis of the dependence on composition reveal that these effects originate from the interplay between interfacial spin-orbit interaction and magnetism, resulting in the emergence of a state with distinct magnetic and magnetoelectronic properties that can be described in the framework of the Rashba model as Rashba magnetism. Our findings open a route for the characterization and control of interfacial spin-orbit phenomena for efficient spin-orbitronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Universal energy-speed-accuracy trade-offs in driven nonequilibrium systems

The connection between measure theoretic optimal transport and dissipative nonequilibrium dynamics provides a language for quantifying nonequilibrium control costs, leading to a collection of thermodynamic speed limits, which rely on the assumption that the target probability distribution is perfectly realized. This is almost never the case in experiments or numerical simulations, so here we address the situation in which the external controller is imperfect. We obtain a lower bound for the dissipated work in generic nonequilibrium control problems that (1) is asymptotically tight and (2) matches the thermodynamic speed limit in the case of optimal driving. Along with analytically solvable examples, we refine this imperfect driving notion to systems in which the controlled degrees of freedom are slow relative to the nonequilibrium relaxation rate, and identify independent energy contributions from fast and slow degrees of freedom. Furthermore, we develop a strategy for optimizing minimally dissipative protocols based on optimal transport flow matching, a generative machine learning technique. Furthermore, this latter approach ensures the scalability of both the theoretical and computational framework we put forth. Crucially, we demonstrate that we can compute the terms in our bound numerically using efficient algorithms from the computational optimal transport literature and that the protocols we learn saturate the bound.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Uncontrolled Learning: Codesign of Neuromorphic Hardware Topology for Neuromorphic Algorithms

Neuromorphic computing has the potential to revolutionize future technologies and our understanding of intelligence, yet it remains challenging to realize in practice. The learning-from-mistakes algorithm, inspired by the brain's simple learning rules of inhibition and pruning, is one of the few brain-like training methods. This algorithm is implemented in neuromorphic memristive hardware through a codesign process that evaluates essential hardware trade-offs. While the algorithm effectively trains small networks as binary classifiers and perceptrons, performance declines significantly with increasing network size unless the hardware is tailored to the algorithm. This work investigates the trade-offs between depth, controllability, and capacity—the number of learnable patterns—in neuromorphic hardware. This highlights the importance of topology and governing equations, providing theoretical tools to evaluate a device's computational capacity based on its measurements and circuit structure. The findings show that breaking neural network symmetry enhances both controllability and capacity. Additionally, by pruning the circuit, neuromorphic algorithms in all-memristive circuits can utilize stochastic resources to create local contrasts in network weights. Through combined experimental and simulation efforts, the parameters are identified that enable networks to exhibit emergent intelligence from simple rules, advancing the potential of neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Twist-engineered phonon polaritons in α − V 2 O 5

The advent of layered materials has unveiled new opportunities for tailoring electromagnetic waves at the subwavelength scale, particularly through the study of polaritons, a hybrid light–matter excitation. In this context, twist-optics, which investigates the optical properties of twisted stacks of van der Waals (vdW) layered specimens, has emerged as a powerful tool. Here, we explore the tunability of phonon polaritons in α-V 2 O 5 via interlayer twisting using scanning nano-infrared (IR) imaging. We show that the polaritonic response can be finely adjusted by varying their interlayer electromagnetic coupling, allowing for precise control over the propagation direction and phase transition from open unidirectional iso-frequency contours to closed elliptic geometries. Furthermore, our experimental results, in conjugate with theoretical modeling, reveal the mechanisms underpinning this tunability, highlighting the role of twist-induced nano-light modifications for advanced nanophotonic control at the nanoscale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Single-Photon Generation: Materials, Techniques, and the Rydberg Exciton Frontier

Due to their quantum nature, single-photon emitters (SPE) generate individual photons in bursts or streams. They are paramount in emerging quantum technologies such as quantum key distribution, quantum repeaters, and measurement-based quantum computing. Many such systems have been reported in the last three decades, from rubidium atoms coupled to cavities to semiconductor quantum dots and color centers implanted in waveguides. This review article highlights different solid-state and atomic systems with on-demand and controlled single-photon generation. We discuss and compare the performance metrics, such as purity and indistinguishability, for these sources and evaluate their potential for different applications. Finally, a new potential single-photon source, based on the Rydberg exciton in solid-state metal oxide thin films, is introduced, where we discuss its promising features and unique advantages in fabricating quantum chips for quantum photonic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Stability and Characteristics of Lower-hybrid Drift Waves: Dependence on Electron Beta and Cross-field Relative Drift

Lower-hybrid drift waves (LHDWs) are frequently observed microinstabilities in both space and laboratory plasmas. Despite decades of study, the relationship between electrostatic (ES-LHDW) and electromagnetic (EM-LHDW) variants and the plasma parameters controlling their stability remains unclear. Here, we systematically examine LHDW behavior by solving the local linear dispersion relation over a wide range of plasma and field conditions. Our results demonstrate that ES-LHDWs and EM-LHDWs are not distinct modes but rather two different regimes of the same drift wave whose character evolves smoothly with electron beta (β e ) and the cross-field electron drift velocity relative to ions, normalized to the ion sound speed (u 0x /C s ). The nature of the waves changes from electrostatic to electromagnetic when β e increases. Growth rates increase with u 0x /C s but decrease with β e , while the most unstable wavelength remains nearly universal, with kρ e ∼ 0.8 (k is the magnitude of the wave vector and ρ e is the electron gyroradius). We further present quasi-linear estimates of nonlinear saturation properties, including energy partition among electric fields, magnetic fields, and particle kinetic responses. We show that ES-LHDWs reach higher electric-field saturation amplitudes, whereas EM-LHDWs generate strong magnetic perturbations and parallel electric fields that may enable efficient particle heating. Comparisons with the classical model reveal that retaining electromagnetic effects is essential for accurate predictions of frequency, growth rate, and the propagation angle. These findings provide a unified framework for understanding LHDWs across diverse collisionless plasma environments, including current sheets of magnetic reconnection, shear layers, collisionless shocks, and boundary regions.

Solar coronal waves↗
DOE OSTI2025

Para-particle oscillator simulations on a trapped-ion quantum computer

Deformed oscillators allow for a generalization of the standard fermions and bosons, namely, for the description of para-particles. Such particles remain hypothetical and unobserved in nature; yet, they can model physical phenomena, such as topological phases of matter. Here, we report the digital quantum simulation of para-particle oscillators by mapping para-particle states to the state of a qubit register, which allows us to identify the para-particle oscillator Hamiltonian as an XY model and further digitize the system onto a universal set of gates. In both instances, the gate depth grows polynomially with the number of qubits used. To establish the validity of our results, we experimentally simulate the dynamics of para-fermions and para-bosons, demonstrating full control of para-particle oscillators on a quantum computer. Furthermore, we compare the overall performance of the digital simulation of dynamics of the driven para-Fermi oscillator to a recent analog quantum simulation result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Studying Open Quantum Systems Relevant to Chemistry on a Trapped-Ion Quantum Simulator (Final Technical Report)

This project advances the trapped-ion quantum simulator as a versatile platform for studying open quantum system phenomena. We aim to contribute to the emerging quantum simulation toolkits and enable simulation of nanoscale energy processes. Trapped-ion platforms offer unique capabilities: their vibrational motion can be precisely manipulated, measured, and coherently coupled to auxiliary qubits. The vibrational mode can function both as a highly sensitive quantum sensor and a programmable environment bath. Using this platform, we achieved three major outcomes. First, we demonstrated using the vibrational mode as an ultrasensitive probe for testing fundamental physics, including possible nonlinear quantum mechanics effects. Second, we established that these modes can act as controllable baths in which tunable noise and loss can enhance or modify energy-transfer dynamics, providing the experimental preparation toward studying mechanisms relevant to chemical reactions and light-harvesting systems. Third, by introducing controllable nonlinear gain and loss, we showed theoretically how simulations using trapped ions can model vibrationally-assisted energy transport in a non‐Hermitian quantum system comprising a chromophore dimer weakly coupled to a vibrational mode. Exploring the non‐Hermitian dynamics of the whole system including vibrations, we found that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near an exceptional point. This theoretical work on simulation of energy transfer processes in driven non‐Hermitian quantum systems revealed an interesting novel path to study open quantum systems dynamics under conditions of gain and loss. We then further explored the benefits of controllable gain and loss with an experimental realization of quantum analogs of nonlinear oscillators, namely, the van der Pol oscillator. Here we observed mutual synchronization mediated by collective dissipation between two oscillators. In parallel, we explored related quantum networking protocols using the same trapped-ion platform, developing fast, high-fidelity schemes for distributing entanglement. Together, these achievements show that trapped-ion vibrational modes provide a highly programmable and high-fidelity platform for investigating complex dissipative quantum behavior, while enabling new approaches to remote quantum sensing, energy science, and nonlinear quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Tuning Surface Adhesion Using Grayscale Electron-beam Lithography

Surface texturing of manufactured products tailors their properties, such as friction, adhesion, biocompatibility, or fluid interactions. However, advancements in this area are largely the result of trial-and-effort testing and generally lack a science-guided framework for determining the surface topography that will optimize performance. The present investigation explores grayscale electron-beam lithography as a means to create multiscale surface patterns to control surface performance. Here, we created and characterized a set of surface textures on a silicon wafer; the textures were superpositions of sine waves of varying wavelengths and amplitudes. First, the multiscale topography of the patterned surface was characterized, using profilometry and atomic force microscopy, to understand its fidelity to the designed-in pattern. The results of this analysis demonstrated how grayscale lithography accurately controlled the lateral size of features but was less precise on the vertical height of the surface, and also introduced inherent roughness below the scale of patterning. Second, a micromechanical tester was used to characterize the adhesion of the surfaces with large-scale polished silicon spheres. The results showed that adhesion could be tailored, with significant contribution from all of the designed-in length scales of topography. The strength of adhesion did not correlate with conventional roughness parameters but could be accurately modeled using simple numerical integration. Taken together, this investigation demonstrates the promise and challenges of grayscale e-beam lithography with multiscale patterns as a method for the tailoring of surface performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Hydrometallurgical Recycling of Black Mass of Spent Lithium-Ion Batteries Using Methanesulfonic Acid: Leaching, Kinetic Studies, and Potential for Total Recovery of Valuable Components

Methanesulfonic acid (MSA) exhibits several advantageous properties rendering it a promising candidate for circular hydrometallurgical processes. These properties include a high acidity (pKa = - 1.9) comparable to that of classical mineral acids as well as biodegradability, high stability, and high solubility of metal-MSA complexes in aqueous solutions. In this study, MSA was employed as a lixiviant for the leaching of metals (lithium, nickel, cobalt, and manganese) from the black mass of spent lithium-ion batteries (LIBs). The effect of various parameters, including MSA concentration, H 2 O 2 concentration, temperature, and pulp density, was systematically investigated. Under the optimized conditions (1.5 M MSA, 0.2 M H 2 O 2 , 60 °C, and 50 g/L pulp density), quantitative leaching of lithium was achieved within 30 min, while for nickel and cobalt it was after 2 h, and 4 h for manganese leaching. The leaching kinetics of Li, Ni, Co, and Mn were studies using the shrinking particle models (SPM) and the Avrami model. The results indicated that the Avrami model provided the best fit to the kinetic data, with apparent activation energies of 46.81 kJ/mol for Li, 58.61 kJ/mol for Ni, 59.69 kJ/mol for Co, and 58.86 kJ/mol for Mn, within the temperature range of 25-70 °C (except for Li, which was analyzed in the range of 25-60 °C), consistent with chemical reaction control. Subsequently, residual contaminants in the leaching residue were eliminated through pyrolysis. The quantitative leaching of metals in MSA solution (a green lixiviant), combined with the pyrolytic treatment of leaching residues, represents a circular strategy for the total recovery of valuable components from the black mass of spent LIBs.

25 ENERGY STORAGE↗
DOE OSTI2025

High-dynamic-range quantum sensing of magnons and their dynamics using a superconducting qubit

Magnons, the quanta of collective spin excitations in magnetic materials, may enable functionalities, such as nonreciprocity and transduction in hybrid quantum devices. To assess the potential of such applications, it is necessary to understand magnon dynamics beyond the simple harmonic oscillator regime, where theory predicts effects like population-dependent damping and quantum fluctuations in the form of magnon shot noise. Probing these phenomena requires sensors with high sensitivity and the ability to resolve magnon properties across different excitation regimes. Here, we demonstrate accurate and sensitive detection of magnon population and decay over a wide range of occupation numbers. We use a superconducting qubit to probe magnons in a ferrimagnet over approximately 2000 excitations. Using qubit control and parametrically induced qubit-magnon interactions, we demonstrate few-excitation sensitive detection of magnons with a dynamic range of approximately 30 dB, and are able to accurately resolve their decay with few-ns sensitivity. These capabilities offer a powerful and practical technique for probing magnon dynamics in or beyond the linear regime over a wide range of excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗