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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Evaluating the paleomagnetic potential of single zircon crystals using the Bishop Tuff

We report zircon crystals offer a unique combination of suitability for high-precision radiometric dating and high resistance to alteration. Paleomagnetic experiments on ancient zircons may potentially constrain the history of the earliest geodynamo, which would hold broad implications for the early Earth's interior and atmosphere. However, the ability of zircons to record accurately the geomagnetic field has not been demonstrated. Here we conduct thermal and alternating field (AF) paleointensity experiments on 767.1 thousand year old (ka) zircons from the Bishop Tuff, California. The rapid emplacement of these zircons in a well-characterized magnetic field provides a high-fidelity test of the zircons' intrinsic paleomagnetic recording accuracy. Successful dual heating experiments on eleven zircons measured using a superconducting quantum interference device (SQUID) microscope yield a mean paleointensity of (1σ; after excluding possible maghemite-bearing zircons), which is consistent with high-precision results from Bishop Tuff whole rock (). High-resolution quantum diamond magnetic (QDM) mapping, electron microscopy, and X-ray tomography indicate that the bulk of the remanent magnetization in Bishop Tuff zircons is carried by Fe oxides associated with apatite inclusions, which may be susceptible to destruction via metamorphism and aqueous alteration in older zircons. As such, while zircons can reliably record the geomagnetic field, robust zircon-derived paleomagnetic results require careful characterization of the ferromagnetic carrier and demonstration of their occurrence in primary inclusions. We further conclude that a combination of quantum diamond magnetometry and high-resolution imaging can provide detailed, direct characterization of the ferromagnetic mineralogy of geological samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Partial secular Bloch-Redfield master equation for incoherent excitation of multilevel quantum systems

We present an efficient theoretical method for calculating the time evolution of the density matrix of a multilevel quantum system weakly interacting with incoherent light. The method combines the Bloch-Redfield theory with a partial secular approximation for one-photon coherences, resulting in a master equation that explicitly exposes the reliance on transition rates and the angles between transition dipole moments in the energy basis. The partial secular Bloch-Redfield master equation allows an unambiguous distinction between the regimes of quantum coherent vs. incoherent energy transfer under incoherent light illumination. The fully incoherent regime is characterized by orthogonal transition dipole moments in the energy basis, leading to a dynamical evolution governed by a coherence-free Pauli-type master equation. The coherent regime requires non-orthogonal transition dipole moments in the energy basis and leads to the generation of noise-induced quantum coherences and population-to-coherence couplings. As a first application, we consider the dynamics of excited state coherences arising under incoherent light excitation from a single ground state and observe population-to-coherence transfer and the formation of non-equilibrium quasisteady states in the regime of small excited state splitting. Analytical expressions derived earlier for the V-type system [T. V. Tscherbul and P. Brumer, Phys. Rev. Lett. 113, 113601 (2014)] are found to provide a nearly quantitative description of multilevel excited-state populations and coherences in both the small- and large-molecule limits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Correlating Superconducting Qubit Performance Losses to Sidewall Near-Field Scattering via Terahertz Nanophotonics

Elucidating dielectric losses, structural heterogeneity, and interface imperfections is critical for improving coherence in superconducting qubits. However, most diagnostics rely on destructive electron microscopy or low-throughput millikelvin quantum measurements. Here, we demonstrate noninvasive terahertz (THz) nano-imaging/-spectroscopy of encapsulated niobium transmon qubits, revealing sidewall near-field scattering that correlates with qubit coherence. We further employ a THz hyperspectral line scan to probe dielectric responses and field participation at Al junction interfaces. These findings highlight the promise of THz near-field methods as a high-throughput proxy characterization tool for guiding material selection and optimizing processing protocols to improve qubit and quantum circuit performance.

Kim, Richard H.J. [Ames Lab]↗
DOE OSTI2024

Nanoparticle self-assemblies with modern complexity

Thanks to decades of tireless efforts, nanoparticle assemblies have reached at an extremely high level of controllability, sophistication, and complexity, with new insights provided by integration with graph theory, cutting-edge characterization, and machine learning (ML)-based computation and modeling, as well as with ever-diversifying applications in energy, catalysis, biomedicine, optics, electronics, magnetics, organic biosynthesis, and quantum technology. Nanoparticle assemblies can be crystalline, known as superlattices or supracrystals. Their assembly entails a transition from disorder—dispersed nanoparticles—to order, which can be achieved through classical nucleation pathways or nonclassical pathways via prenucleation precursors or particle aggregation. Further, the periodic lattices allow facile manipulations of electrons, phonons, photons, and even spins, leading to advanced device components and metamaterials. Meanwhile, aperiodic assemblies out of nanoparticles, such as gels, networks, and amorphous solids, also start to attract attentions. Despite the loss of periodicity, symmetry-lowering or symmetry-breaking three-dimensional (3D) structures emerge with unique properties, such as chiroptical activity, topological mechanical strength, and quantum entanglement. Real-space imaging such as electron microscopy and X-ray based tomography methods are utilized to characterize these complex structures, while mathematical tools such as graph theories are in need to describe such complex structures. This issue aims to provide a timely review of the efforts in this greatly broadened materials design space including experiment, simulation, theory, and applications. Nine top experts (and their teams) from four countries deliver six review papers, summarizing fundamental mechanistic understandings of nanoparticle assemblies, highlighted with the developments of state-of-the-art in situ characterization tools and ML-assisted reverse engineering, and newly emergent applications of nanoarchitectures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fluorescence Enhancement of Lignin-Based Carbon Quantum Dots by Concentration-Dependent and Electron-Donating Substituent Synergy and Their Cell Imaging Applications

Black liquor is an important pollutant in the pulp industry, but it also has the potential for high-value utilization. In this study, lignin extracted from black liquor was hydrothermally prepared into lignin-based carbon quantum dots (L-CQDs) using a one-pot method. Physicochemical characterization suggested that the L-CQDs exhibited a lamellar core–shell multilayered graphene structure surrounded by oxygen-containing functional groups. Here, the fluorescence intensity of the L-CQDs was strengthened depending on their own concentration dependence and the doping of external groups. The fluorescence intensity of L-CQDs varied between 89.09 and 183.66 under different concentrations, and the most intense fluorescence (183.66) was obtained at 0.1 mg mL –1 . At hydroxyl and amino adsorption capacities of 11.08 and 0.98 mmol g –1 , the hydroxylated RL-CQDs-5 and aminated NL-CQDs-3 exhibited the highest fluorescence intensities at 689.22 and 605.39, respectively. Moreover, when pristine L-CQDs were sequentially aminated and hydroxylated, the NRL-CQDs’ fluorescence intensity reached 1224.92. Cell imaging experiments proved that cells cultivated with NRL-CQDs have brighter fluorescence compared with L-CQDs. The results will render L-CQDs more suitable for practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Deterministic nanoscale quantum spin-defect implantation and diffraction strain imaging

Abstract Local crystallographic features negatively affect quantum spin defects by changing the local electrostatic environment, often resulting in degraded or varied qubit optical and coherence properties. Few tools exist that enable the deterministic synthesis and study of such intricate systems on the nano-scale, making defect-to-defect strain environment quantification difficult. In this paper, we highlight state-of-the-art capabilities from the U.S. Department of Energy’s Nanoscale Science Research Centers that directly address these shortcomings. Specifically, we demonstrate how complementary capabilities of nano-implantation and nano-diffraction can be used to demonstrate the quantum relevant, spatially deterministic creation of neutral divacancy centers in 4H silicon carbide, while investigating and characterizing these systems on the ≤ 25 nm scale with strain sensitivities on the order of 1 × 10 − 6 , relevant to defect formation dynamics. This work lays the foundation for ongoing studies into the dynamics and deterministic formation of low strain homogeneous quantum relevant spin defects in the solid state.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Simulating long-range coherence of atoms and photons in quantum computers

Lasers and Bose-Einstein condensates (BECs) exhibit macroscopic quantum coherence in seemingly unrelated ways. Lasers possess a well-defined global phase and are characterized by large fluctuations in the number of photons. In BECs of atoms, instead, the number of particles is conserved and the global phase is undefined. Here, we present a unified framework to simulate lasers and BECs states in gate-based quantum computers, by mapping bosonic particles to qubit excitations. Our approach relies on a scalable circuit that measures the total number of particles without destroying long-range coherence. We introduce complementary probes to measure the global and relative phase coherence of a quantum state, and demonstrate their functionality on a Rigetti quantum computer. Our work shows that particle-number conservation enhances long-range phase coherence, highlighting a mechanism used by superfluids and superconductors to gain phase stiffness.

Torre, Emanuele Dalla↗
DOE OSTI2019

Superconductor Electronics: Status and Outlook

Superconductor electronics combines passive and active superconducting components and sometimes normal resistors into functional circuits and systems that also include room-temperature electronics for amplification, power sources, necessary controls, etc., usually computer operated. Furthermore, complete systems include magnetic and electromagnetic shielding, cryogenic enclosures, and increasingly a cryocooler in self-contained units. Components or devices of low or high critical temperature superconductors include inductances (coils), passive transmission lines, resonators, antennae, filters, as well as active elements: Josephson junctions, Josephson oscillators, and superconducting quantum interference devices. Of multiple demonstrated applications, mostly but not only in science and metrology, currently most successful are voltage standards, astronomy detectors and large telescope cameras, instruments for material characterization, and magnetometers for geomagnetic prospecting. Major current efforts concentrate on energy-efficient high-end computing and quantum computing. The outcomes of these efforts are likely to be known in the course of the following decade.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

Sooting tendencies of a series of nitrogen-containing hydrocarbons (NHCs) have been recently characterized experimentally using the yield sooting index (YSI) methodology. This work aims to identify soot-relevant reaction pathways for three selected C6H15N amines, namely, dipropylamine (DPA), diisopropylamine (DIPA), and 3,3-dimethylbutylamine (DMBA) using ReaxFF molecular dynamics (MD) simulations and quantum mechanical (QM) calculations and to interpret the experimentally observed trends. ReaxFF MD simulations are performed to determine the important intermediate species and radicals involved in the fuel decomposition and soot formation processes. QM calculations are employed to extensively search for chemical reactions involving these species and radicals based on the ReaxFF MD results and also to quantitatively characterize the potential energy surfaces. Specifically, ReaxFF simulations are carried out in the NVT ensemble at 1400, 1600, and 1800 K, where soot has been identified to form in the YSI experiment. These simulations account for the interactions among test fuel molecules and pre-existing radicals and intermediate species generated from rich methane combustion, using a recently proposed simulation framework. ReaxFF simulations predict that the reactivity of the amines decrease in the order DIPA > DPA > DMBA, independent of temperature. Both QM calculations and ReaxFF simulations predict that C2H4, C3H6, and C4H8 are the main nonaromatic soot precursors formed during the decomposition of DPA, DIPA, and DMBA, respectively, and the associated reaction pathways are identified for each amine. Both theoretical methods predict that sooting tendency increases in the order DPA, DIPA, and DMBA, consistent with the experimentally measured trend in YSI. This work demonstrates that sooting tendencies and soot-relevant reaction pathways of fuels with unknown chemical kinetics can be identified efficiently through combined ReaxFF and QM simulations. Overall, predictions from ReaxFF simulations and QM calculations are consistent, in terms of fuel reactivity, major intermediates, and major nonaromatic soot precursors.

fuel decomposition↗
DOE OSTI2022

Adaptive stabilization of quantum circuits executed on unstable devices

Conventional computers have evolved to device components that demonstrate failure rates of 10 −17 or less, while current quantum computing devices typically exhibit error rates of 10 −2 or greater. This raises concerns about the reliability and reproducibility of the results obtained from quantum computers. The problem is highlighted by experimental observation that today’s NISQ devices are inherently unstable. Remote quantum cloud servers typically do not provide users with an ability to calibrate the device themselves. Using inaccurate characterization data for error mitigation can have devastating impact on reproducibility. In this study, we investigate if one can infer the critical channel parameters dynamically from the noisy binary output of the executed quantum circuit and use it to improve program stability. An open question however is how well does this methodology scale. We discuss the efficacy and efficiency of our adaptive algorithm using canonical quantum circuits such as the uniform superposition circuit. Our metric of performance is the Hellinger distance between the post-stabilization observations and the reference (ideal) distribution.

Dasgupta, Samudra↗
DOE OSTI2016

Robust Multicolor Single Photon Emission from Point Defects in Hexagonal Boron Nitride

Hexagonal boron nitride (hBN) is an emerging two-dimensional material for quantum photonics owing to its large bandgap and hyperbolic properties. We report two approaches for engineering quantum emitters in hBN multilayers using either electron beam irradiation or annealing and characterize their photophysical properties. The defects exhibit a broad range of multicolor room-temperature single photon emissions across the visible and the near-infrared spectral ranges, narrow line widths of sub-10 nm at room temperature, and a short excited-state lifetime, and high brightness. We show that the emitters can be categorized into two general groups, but most likely possess similar crystallographic structure. Remarkably, the emitters are extremely robust and withstand aggressive annealing treatments in oxidizing and reducing environments. Our results constitute a step toward deterministic engineering of single emitters in 2D materials and hold great promise for the use of defects in boron nitride as sources for quantum information processing and nanophotonics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Entanglement evolution of a two-mode Gaussian system in various thermal environments

We describe the evolution of the quantum entanglement of an open system consisting of two bosonic modes interacting with a common thermal environment, described by two different models. The initial state of the system is taken of Gaussian form. In the case of a thermal bath, characterized by temperature and dissipation constant which correspond to an asymptotic Gibbs state of the system, we show that for a zero temperature of the thermal bath an initial entangled Gaussian state remains entangled for all finite times. For an entangled initial squeezed thermal state, the phenomenon of entanglement sudden death takes place and we calculate the survival time of entanglement. For the second model of the environment, corresponding to a non-Gibbs asymptotic state, we study the possibility of generating entanglement. We show that the generation of the entanglement between two uncoupled bosonic modes is possible only for definite values of the temperature and dissipation constant, which characterize the thermal environment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Harmonic oscillator interaction with squeezed radiation

Although the problem of electromagnetic radiation by a quantum harmonic oscillator is considered in textbooks on quantum mechanics, some of its aspects have remained unclear until now. By this, we mean that usually the initial quantum states of both the oscillator and the field are assumed to be characterized by a definite energy level of the oscillator and definite occupation numbers of the field modes. In connection with growing interest in squeezed states, it would be interesting to analyze the general case when the initial states of both subsystems are arbitrary superpositions of energy eigenstates. This problem was considered in other work, where the power of the spontaneous emission was calculated in the case of an arbitrary oscillator's initial state, but the field was initially in a vacuum state. In the present article, we calculate the rate of the oscillator average energy, squeezing, and correlation parameter change under the influence of an arbitrary external radiation field. Some other problems relating to the interaction between quantum particles (atoms) or oscillators where the electromagnetic radiation is an arbitrary (in particular squeezed) state were investigated.

Dodonov, V. V.↗
DOE OSTI2011

Finite-time quantum-to-classical transition for a Schroedinger-cat state

The transition from quantum to classical, in the case of a quantum harmonic oscillator, is typically identified with the transition from a quantum superposition of macroscopically distinguishable states, such as the Schroedinger-cat state, into the corresponding statistical mixture. This transition is commonly characterized by the asymptotic loss of the interference term in the Wigner representation of the cat state. In this paper we show that the quantum-to-classical transition has different dynamical features depending on the measure for nonclassicality used. Measures based on an operatorial definition have well-defined physical meaning and allow a deeper understanding of the quantum-to-classical transition. Our analysis shows that, for most nonclassicality measures, the Schroedinger-cat state becomes classical after a finite time. Moreover, our results challenge the prevailing idea that more macroscopic states are more susceptible to decoherence in the sense that the transition from quantum to classical occurs faster. Since nonclassicality is a prerequisite for entanglement generation our results also bridge the gap between decoherence, which is lost only asymptotically, and entanglement, which may show a ''sudden death''. In fact, whereas the loss of coherences still remains asymptotic, we emphasize that the transition from quantum to classical can indeed occur at a finite time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A quantum eigenvalue solver based on tensor networks

Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce a hybrid quantum-classical eigenvalue solver that constructs a wavefunction ansatz from a linear combination of matrix product states in rotated orbital bases, enabling the characterization of strongly correlated ground states with arbitrary spatial geometry. The energy is converged via a gradient-free generalized sweep algorithm based on quantum subspace diagonalization, with a potentially exponential speedup in the off-diagonal matrix element contractions upon translation into compact quantum circuits of linear depth in the number of qubits. Chemical accuracy is attained in numerical experiments for both a stretched water molecule and an octahedral arrangement of hydrogen atoms, achieving substantially better correlation energies compared to a unitary coupled-cluster benchmark, with orders of magnitude reductions in quantum resource estimates and a surprisingly high tolerance to shot noise. This proof-of-concept study suggests a promising new avenue for scaling up simulations of strongly correlated chemical systems on near-term quantum hardware.

chemistry↗
DOE OSTI2016

Torsion-rotation-vibration effects in the ground and first excited states of methacrolein, a major atmospheric oxidation product of isoprene

Methacrolein is a major oxidation product of isoprene emitted in the troposphere. New spectroscopy information is provided with the aim to allow unambiguous identification of this complex molecule, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeter-wave spectroscopy experiments coupled to quantum chemical calculations have been performed. For the most stable s-trans conformer of atmospheric interest, the torsional and rotational structures have been characterized for the ground state, the first excited methyl torsional state (ν{sub 27}), and the first excited skeletal torsional state (ν{sub 26}). The inverse sequence of A and E tunneling sub-states as well as anomalous A-E splittings observed for the rotational lines of v{sub 26} = 1 state clearly indicates a coupling between methyl torsion and skeletal torsion. A comprehensive set of molecular parameters has been obtained. The far infrared spectrum of Durig et al. [Spectrochim. Acta, Part A 42, 89–103 (1986)] was reproduced, and a Fermi interaction between ν{sub 25} and 2ν{sub 27} was evidenced.

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

Dynamical phase transitions in the collisionless pre-thermal states of isolated quantum systems: theory and experiments

Abstract We overview the concept of dynamical phase transitions (DPTs) in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal behavior on the two sides of a certain dynamical critical point. DPTs are currently mostly understood as long-lived prethermal phenomena in a regime where inelastic collisions are incapable to thermalize the system. The latter enables the dynamics to substain phases that explicitly break detailed balance and therefore cannot be encompassed by traditional thermodynamics. Our presentation covers both cold atoms as well as condensed matter systems. We revisit a broad plethora of platforms exhibiting pre-thermal DPTs, which become theoretically tractable in a certain limit, such as for a large number of particles, large number of order parameter components, or large spatial dimension. The systems we explore include, among others, quantum magnets with collective interactions, ϕ 4 quantum field theories, and Fermi–Hubbard models. A section dedicated to experimental explorations of DPTs in condensed matter and AMO systems connects this large variety of theoretical models.

Physics↗