Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “quantum mechanical systems and processes”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Grand Unification of Quantum Algorithms

Quantum algorithms offer significant speed-ups over their classical counterparts for a variety of problems. The strongest arguments for this advantage are borne by algorithms for quantum search, quantum phase estimation, and Hamiltonian simulation, which appear as subroutines for large families of composite quantum algorithms. A number of these quantum algorithms have recently been tied together by a novel technique known as the quantum singular value transformation (QSVT), which enables one to perform a polynomial transformation of the singular values of a linear operator embedded in a unitary matrix. In the seminal GSLW’19 paper on the QSVT [Gilyén et al., ACM STOC 2019], many algorithms are encompassed, including amplitude amplification, methods for the quantum linear systems problem, and quantum simulation. Here, we provide a pedagogical tutorial through these developments, first illustrating how quantum signal processing may be generalized to the quantum eigenvalue transform, from which the QSVT naturally emerges. Paralleling GSLW’19, we then employ the QSVT to construct intuitive quantum algorithms for search, phase estimation, and Hamiltonian simulation, and also showcase algorithms for the eigenvalue threshold problem and matrix inversion. This overview illustrates how the QSVT is a single framework comprising the three major quantum algorithms, suggesting a grand unification of quantum algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Experimental and Theoretical Studies of the Surface Oxidation Process of Rare–Earth Tritellurides

Recent studies have established Van der Waals (vdW) layered and 2D rare-earth tritellurides (RTe 3 ) as superconductors and near room-temperature charge density wave (CDW) materials. Their environmental stability raises natural concern owing to aging/stability effects observed in other tellurium-based layered crystals. Here, the results establish the stability and environmental aging characteristics of these RTe 3 systems involving a variety of metals such as La, Nd, Sm, Gd, Dy, and Ho. The atomic force microscopy (AFM) and scanning electron microscopy (SEM) results show that all the RTe 3 sheets oxidize to form thin TeO x layers that are primarily confined to the surface, edges, and grain boundaries. Time-resolved in situ Raman spectroscopy measurements are used to understand the kinetics of the oxidization process for different lanthanide metal cations and establish their relative stability/resilience to oxidization. Overall results indicate that the vdW layers show higher air stability as the 4f electron number decreases going from Ho to La, resulting in the most stable LaTe 3 compared to the least stable HoTe 3 . Comprehensive quantum mechanical simulations reveal that environmental degradation originates from a strong oxidizing reaction with O 2 molecules, while humidity (H 2 O) plays a negligible role unless Te vacancies are present. Moreover, the simulations explain the effects of 4f electrons on the work function and Te vacancies formation, which directly impact the aging characteristics of RTe 3 layers. Interestingly, optical and electrical measurements show that the CDW response is still observed in aged RTe 3 layers owing to the presence of underlying pristine/nonoxidized RTe 3 layers, except CDW transition temperatures increase due to the thickness effect. Overall results offer the first in-depth environmental aging studies on these materials, which can be applied to engineer and design their chemical stability, surface properties, and overall CDW characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials loss measurements using superconducting microwave resonators

The performance of superconducting circuits for quantum computing is limited by materials losses. In particular, coherence times are typically bounded by two-level system (TLS) losses at single photon powers and millikelvin temperatures. The identification of low loss fabrication techniques, materials, and thin film dielectrics is critical to achieving scalable architectures for superconducting quantum computing. Superconducting microwave resonators provide a convenient qubit proxy for assessing performance and studying TLS loss and other mechanisms relevant to superconducting circuits such as non-equilibrium quasiparticles and magnetic flux vortices. In this review article, we provide an overview of considerations for designing accurate resonator experiments to characterize loss, including applicable types of losses, cryogenic setup, device design, and methods for extracting material and interface losses, summarizing techniques that have been evolving for over two decades. Results from measurements of a wide variety of materials and processes are also summarized. Finally, we present recommendations for the reporting of loss data from superconducting microwave resonators to facilitate materials comparisons across the field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Theoretical Description of Pump-Probe Experiments in Charge-Density-Wave Materials out to Long Times

We describe coupled nonequilibrium electron-phonon systems semiclassically—Ehrenfest dynamics for the phonons and quantum mechanics for the electrons—using a classical Monte Carlo approach that determines the nonequilibrium response to a large pump field. The semiclassical approach is expected to be accurate, because the phonons are excited to average energies much higher than the phonon frequency, eliminating the need for a quantum description. The numerical efficiency of this method allows us to perform a self-consistent time evolution out to very long times (tens of picoseconds), enabling us to model pump-probe experiments of a charge-density-wave (CDW) material. Our system is a half-filled, one-dimensional (1D) Holstein chain that exhibits CDW ordering due to a Peierls transition. The chain is subjected to a time-dependent electromagnetic pump field that excites it out of equilibrium, and then a second probe pulse is applied after a time delay. By evolving the system to long times, we capture the complete process of lattice excitation and subsequent relaxation to a new equilibrium, due to an exchange of energy between the electrons and the lattice, leading to lattice relaxation at finite temperatures. We employ an indirect (impulsive) driving mechanism of the lattice by the pump pulse due to the direct driving of the electrons. We identify two driving regimes, where the pump can either cause small perturbations or completely invert the initial CDW order. Our work successfully describes the ringing of the amplitude mode in CDW systems that has long been seen in experiment but never successfully explained by microscopic theory. We also describe the fluence-dependent crossover that inverts the CDW order parameter and changes the phonon dynamics. Finally, we illustrate how this method can examine a number of different types of experiments including photoemission, x-ray diffraction, and two-dimensional (2D) spectroscopy. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

Floquet Prethermalization with Lifetime Exceeding 90 s in a Bulk Hyperpolarized Solid

Here, we report the observation of long-lived Floquet prethermal states in a bulk solid composed of dipolar-coupled 13 C nuclei in diamond at room temperature. For precessing nuclear spins prepared in an initial transverse state, we demonstrate pulsed spin-lock Floquet control that prevents their decay over multiple-minute-long periods. We observe Floquet prethermal lifetimes $T^{'}_{2}$≈90.9 s, extended >60 000-fold over the nuclear free induction decay times. The spins themselves are continuously interrogated for ~10 min, corresponding to the application of ≈5.8×10 6 control pulses. The 13 C nuclei are optically hyperpolarized by lattice nitrogen vacancy centers; the combination of hyperpolarization and continuous spin readout yields significant signal-to-noise ratio in the measurements. This allows probing the Floquet thermalization dynamics with unprecedented clarity. We identify four characteristic regimes of the thermalization process, discerning short-time transient processes leading to the prethermal plateau and long-time system heating toward infinite temperature. This Letter points to new opportunities possible via Floquet control in networks of dilute, randomly distributed, low-sensitivity nuclei. In particular, the combination of minutes-long prethermal lifetimes and continuous spin interrogation opens avenues for quantum sensors constructed from hyperpolarized Floquet prethermal nuclei.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Durability of plasma sprayed Thermal Barrier Coatings with controlled properties part Ⅱ: Effects of geometrical curvature

The present investigation elucidates the effects of substrate curvature on the durability of Air Plasma Sprayed (APS) Thermal Barrier Coatings (TBCs). Traditionally, planar disk specimens are utilized in Furnace Cycle Testing (FCT). In most cases, delamination is initiated at the disk's free edge and then propagates along the TBC-bond coat interface. However, in turbine components (e.g., blades/vanes), they lack significant free edges and the coatings are deposited on non-flat surfaces of varying radii of curvature. These geometrical discrepancies imply significant differences in the stress states as compared to planar disk specimens. Therefore, the part geometry inevitably affects the TBC failure mechanisms in the turbine system, and consequently influences TBC durability. Nevertheless, these effects have not been fully explored in the past, despite the anecdotal knowledge which suggests the leading edge of turbine blades to be one of the most common failure/spallation locations. Here in this study, representative TBC systems were deposited onto superalloy disks with flat substrate and rods with curved substrate. The experimental results from FCT suggest TBC durability on rods is significantly lower than when sprayed on disks. Furthermore, the durability of TBCs on rods appears to increase with higher porosity, which is contradictory to reported trends for TBCs on disks. In addition, the effects of various bond coats are not consistent with those observed in disks. To clarify the underlying effects of curved geometries, detailed stress analyses were performed. They revealed a state of thermal stresses which is unique to curved geometries. It was found that TBC on rods experience tensile radial stresses as well as tensile hoop stresses during the cooling. These stresses result in a complex interplay in failure processes in rods, which explains the different observed trends in the durability from those obtained with disks.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Observation of nuclear-spin Seebeck effect

Thermoelectric effects have been applied to power generators and temperature sensors that convert waste heat into electricity. The effects, however, have been limited to electrons to occur, and inevitably disappear at low temperatures due to electronic entropy quenching. Here, we report thermoelectric generation caused by nuclear spins in a solid: nuclear-spin Seebeck effect. The sample is a magnetically ordered material MnCO 3 having a large nuclear spin ( I = 5/2) of 55 Mn nuclei and strong hyperfine coupling, with a Pt contact. In the system, we observe low-temperature thermoelectric signals down to 100 mK due to nuclear-spin excitation. Our theoretical calculation in which interfacial Korringa process is taken into consideration quantitatively reproduces the results. The nuclear thermoelectric effect demonstrated here offers a way for exploring thermoelectric science and technologies at ultralow temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Semi-empirical quantum optics for mid-infrared molecular nanophotonics

Nanoscale infrared (IR) resonators with sub-diffraction limited mode volumes and open geometries have emerged as new platforms for implementing cavity quantum electrodynamics at room temperature. The use of IR nanoantennas and tip nanoprobes to study strong light–matter coupling of molecular vibrations with the vacuum field can be exploited for IR quantum control with nanometer spatial and femtosecond temporal resolution. In order to advance the development of molecule-based quantum nanophotonics in the mid-IR, we propose a generally applicable semi-empirical methodology based on quantum optics to describe light–matter interaction in systems driven by mid-IR femtosecond laser pulses. The theory is shown to reproduce recent experiments on the acceleration of the vibrational relaxation rate in infrared nanostructures. It also provides physical insights on the implementation of coherent phase rotations of the near-field using broadband nanotips. We then apply the quantum framework to develop general tip-design rules for the experimental manipulation of vibrational strong coupling and Fano interference effects in open infrared resonators. We finally propose the possibility of transferring the natural anharmonicity of molecular vibrational levels to the resonator near-field in the weak coupling regime to implement intensity-dependent phase shifts of the coupled system response with strong pulses and develop a vibrational chirping model to understand the effect. The semi-empirical quantum theory is equivalent to first-principles techniques based on Maxwell’s equations, but its lower computational cost suggests its use as a rapid design tool for the development of strongly coupled infrared nanophotonic hardware for applications ranging from quantum control of materials to quantum information processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Energy storage in magnetic textures driven by vorticity flow

Here, an experimentally feasible energy-storage concept is formulated based on vorticity (hydro)dynamics within an easy-plane insulating magnet. The free energy associated with the magnetic winding texture is built up in a circular easy-plane magnetic structure by injecting a vorticity flow in the radial direction. The latter is accomplished by electrically induced spin-transfer torque, which pumps energy into the magnetic system in proportion to the vortex flux. The resultant magnetic metastable state with a finite winding number can be maintained indefinitely because the process of its relaxation via phase slips is exponentially suppressed when the temperature is brought well below the Curie temperature. We characterize the vorticity-current interaction underlying the energy-loading mechanism through its contribution to the effective electric inductance in the rf response. Our proposal may open an avenue for naturally powering spintronic circuits and nontraditional magnet-based neuromorphic networks.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Framework for simulating gauge theories with dipolar spin systems

Gauge theories appear broadly in physics, ranging from the standard model of particle physics to long-wavelength descriptions of topological systems in condensed matter. However, systems with sign problems are largely inaccessible to classical computations and also beyond the current limitations of digital quantum hardware. In this work, we develop an analog approach to simulating gauge theories with an experimental setup that employs dipolar spins (molecules or Rydberg atoms). We consider molecules fixed in space and interacting through dipole-dipole interactions, avoiding the need for itinerant degrees of freedom. Each molecule represents either a site or gauge degree of freedom, and Gauss's law is preserved by a direct and programmatic tuning of positions and internal state energies. This approach can be regarded as a form of analog systems programming and charts a path forward for near-term quantum simulation. As a first step, we numerically validate this scheme in a small-system study of U(1) quantum link models in (1+1) dimensions with link spin S = 1/2 and S =1 and illustrate how dynamical phenomena such as string inversion and string breaking could be observed in near-term experiments. Our work brings together methods from atomic and molecular physics, condensed matter physics, high-energy physics, and quantum information science for the study of nonperturbative processes in gauge theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Realistic simulations of spin squeezing and cooperative coupling effects in large ensembles of interacting two-level systems

We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which combines the mean-field dynamics of a spin ensemble with a Monte Carlo sampling of discrete initial spin values to account for quantum correlations. Here we show how this approach can be generalized for dissipative spin systems by replacing the deterministic mean-field evolution by a stochastic process, which describes the decay of coherences and populations while preserving the length of each spin. We demonstrate the application of this technique for simulating nonclassical spin-squeezing effects or the dynamics and steady states of cavity QED models with 10 5 interacting two-level systems. This opens up the possibility to perform accurate real-scale simulations of a diverse range of experiments in quantum optics or with solid-state spin ensembles under realistic laboratory conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations

The carbonate minerals of Ca and Mg are abundant throughout the lithosphere and have recently garnered significant research interest as possible long-term carbon sinks in the sequestration of atmospheric carbon dioxide. Nonetheless, an understanding of the atomic-level processes comprising their mineralization remains limited. Furthermore, we characterize and contrast the mechanisms of contact ion-pair formation in aqueous Ca and Mg carbonate systems, which represents the most fundamental step leading to the formation of their mineral solids. Utilizing multilevel embedded correlated wavefunction-based ab initio molecular dynamics/quantum mechanics simulations, we characterize not only the dynamics of these processes but also factors arising from the electronic structure of the involved species, revealing further details of the fundamentally different mechanisms for the interconversion between the contact ion-pairs and solvent-shared ion-pairs of Ca versus Mg carbonate.

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

The synthesis and characterization of an iron(VII) nitrido complex

Abstract Complexes of iron in high oxidation states are captivating research subjects due to their pivotal role as active intermediates in numerous catalytic processes. Structural and spectroscopic studies of well-defined model complexes often provide evidence of these intermediates. In addition to the fundamental molecular and electronic structure insights gained by these complexes, their reactivity also affects our understanding of catalytic reaction mechanisms for small molecule and bond-activation chemistry. Here, we report the synthesis, structural and spectroscopic characterization of a stable, octahedral Fe(VI) nitrido complex and an authenticated, unique Fe(VII) species, prepared by one-electron oxidation. The super-oxidized Fe(VII) nitride rearranges to an Fe(V) imide through an intramolecular amination mechanism and ligand exchange, which is characterized spectroscopically and computationally. This enables combined reactivity and stability studies on a single molecular system of a rare high-valent complex redox pair. Quantum chemical calculations complement the spectroscopic parameters and provide evidence for a diamagnetic ( S = 0) d 2 Fe(VI) and a genuine S = 1/2, d 1 Fe(VII) configuration of these super-oxidized nitrido complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Niobium coaxial cavities with internal quality factors exceeding 1.4 × 10 9 for circuit quantum electrodynamics

Group-V materials such as niobium and tantalum have become popular choices for extending the performance of circuit quantum electrodynamics (cQED) platforms, allowing for quantum processors and memories with reduced error rates and more modes. The complex surface chemistry of niobium, however, makes identifying the main modes of decoherence difficult at millikelvin temperatures and single-photon powers. We use niobium coaxial quarter-wave cavities to study the impact of etch chemistry, prolonged atmospheric exposure, and the significance of cavity conditions prior to and during cooldown—in particular, niobium hydride evolution—on single-photon coherence. We demonstrate cavities with quality factors Q int ≳ 1.4 × 10 9 in the single-photon regime, a 15-fold improvement over aluminum cavities of the same geometry. We rigorously quantify the sensitivity of our fabrication process to various loss mechanisms and demonstrate a two- to fourfold reduction in the two-level system loss tangent and a three- to fivefold improvement in the residual resistance over traditional buffered chemical polishing etching techniques. Finally, we demonstrate transmon integration and coherent cavity control while maintaining a cavity coherence of 11.3 ms. The accessibility of our method, which can be easily replicated in academic laboratory settings, together with the demonstration of its performance, mark an advancement in three-dimensional cQED.

Oriani, Andrew E. [Chicago U., EFI; Chicago U.] (O↗
DOE OSTI2023

Impact of substrates and quantum effects on exciton line shapes of 2D semiconductors at room temperature

Exciton resonances in monolayer transition-metal dichalcogenides (TMDs) provide exceptionally strong light–matter interaction at room temperature. Their spectral line shape is critical in the design of a myriad of optoelectronic devices, ranging from solar cells to quantum information processing. However, disorder resulting from static inhomogeneities and dynamical fluctuations can significantly impact the line shape. Many recent works experimentally evaluate the optical properties of TMD monolayers placed on a substrate and the line shape is typically linked directly to the material’s quality. Here, we highlight that the interference of the substrate and TMD reflections can strongly influence the line shape. We further show how basic, room-temperature reflection measurements allow investigation of the quantum mechanical exciton dynamics by systematically controlling the substrate reflection with index-matching oils. By removing the substrate contribution with properly chosen oil, we can extract the excitonic decay rates including the quantum mechanical dephasing rate. The results provide valuable guidance for the engineering of exciton line shapes in layered nanophotonic systems.

2D semiconductor↗
DOE OSTI2022

Understanding of bacterial lignin extracellular degradation mechanisms by Pseudomonas putida KT2440 via secretomic analysis

Abstract Background Bacterial lignin degradation is believed to be primarily achieved by a secreted enzyme system. Effects of such extracellular enzyme systems on lignin structural changes and degradation pathways are still not clearly understood, which remains as a bottleneck in the bacterial lignin bioconversion process. Results This study investigated lignin degradation using an isolated secretome secreted by Pseudomonas putida KT2440 that grew on glucose as the only carbon source. Enzyme assays revealed that the secretome harbored oxidase and peroxidase/Mn 2+ -peroxidase capacity and reached the highest activity at 120 h of the fermentation time. The degradation rate of alkali lignin was found to be only 8.1% by oxidases, but increased to 14.5% with the activation of peroxidase/Mn 2+ -peroxidase. Gas chromatography–mass spectrometry (GC–MS) and two-dimensional 1 H– 13 C heteronuclear single-quantum coherence (HSQC) NMR analysis revealed that the oxidases exhibited strong C–C bond ( β-β , β -5, and β -1) cleavage. The activation of peroxidases enhanced lignin degradation by stimulating C–O bond ( β -O-4) cleavage, resulting in increased yields of aromatic monomers and dimers. Further mass spectrometry-based quantitative proteomics measurements comprehensively identified different groups of enzymes particularly oxidoreductases in P. putida secretome, including reductases, peroxidases, monooxygenases, dioxygenases, oxidases, and dehydrogenases, potentially contributed to the lignin degradation process. Conclusions Overall, we discovered that bacterial extracellular degradation of alkali lignin to vanillin, vanillic acid, and other lignin-derived aromatics involved a series of oxidative cleavage, catalyzed by active DyP-type peroxidase, multicopper oxidase, and other accessory enzymes. These results will guide further metabolic engineering design to improve the efficiency of lignin bioconversion. Graphical Abstract

09 BIOMASS FUELS↗
DOE OSTI2025

Quantifying trapped magnetic vortex losses in niobium resonators at mK temperatures

Trapped magnetic vortices in niobium introduce microwave losses that degrade the performance of superconducting resonators. While such losses have been extensively studied above 1 K, we report here their direct quantification in the millikelvin and low-photon regime relevant to quantum devices. Using a high-quality factor 3D niobium cavity cooled through its superconducting transition in controlled magnetic fields, we isolate vortex-induced losses and find the resistive component of the sensitivity to trapped flux S to be approximately 2 n Ω/mG at 10 mK and 6 GHz. The decay rate is initially dominated by two-level system (TLS) losses from the native niobium pentoxide, with vortex-induced degradation of T 1 occurring above B trap ∼ 50 mG. In the absence of the oxide, even 10 mG of trapped flux limits performance, Q 0 ∼ 10 10 , or T 1 ∼ 350 ms, underscoring the need for stringent magnetic shielding. The resistive sensitivity, S, decreases with temperature and remains largely field-independent, whereas the reactive component, S′, exhibits a maximum near 0.8 K. These behaviors are well modeled within the Coffey–Clem framework in the zero-creep limit, under the assumption that vortex pinning is enhanced by thermally activated processes. Our results suggest that niobium-based transmon qubits can tolerate vortex-induced dissipation at trapped field levels up to several hundred mG, but achieving long coherence times still requires careful magnetic shielding to suppress lower-field losses from other mechanisms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

The Polarity of Co-solvents Regulates the Charge Storage Mechanisms in Supercapacitors with Concentrated Electrolytes

Developing better energy storage devices depends on comprehending the underlying mechanisms involved in charge storage. With the continuous conception of new electrolytes, this task becomes progressively more urgent and complex. An example is the utilization of co-solvated concentrated solutions. While these show promising electrochemical responses, their dynamic properties (especially under confinement) and their relationships with performance are not fully understood. Here, we combined modified step potential electrochemical spectroscopy and quasielastic neutron scattering to investigate systems composed of activated mesoporous carbon (AMC) and concentrated solutions of lithium bis(trifluoromethanesulfonyl)imide in acetonitrile co-solvated with either toluene or acetone. Further, we report that acetone does not impair surface-controlled mechanisms, contrary to the case with toluene, which competes with charged species to populate the AMC’s pores without contributing to charge storage. In turn, toluene promotes a greater overall capacitance owing to Faradaic processes, which may be related to changes in the solvation structures under confinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗