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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The Scattering of Phonons by Infinitely Long Quantum Dislocations Segments and the Generation of Thermal Transport Anisotropy in a Solid Threaded by Many Parallel Dislocations

A canonical quantization procedure is applied to the interaction of elastic waves—phonons—with infinitely long dislocations that can oscillate about an equilibrium, straight line, configuration. The interaction is implemented through the well-known Peach–Koehler force. For small dislocation excursions away from the equilibrium position, the quantum theory can be solved to all orders in the coupling constant. We study in detail the quantum excitations of the dislocation line and its interactions with phonons. The consequences for the drag on a dislocation caused by the phonon wind are pointed out. We compute the cross-section for phonons incident on the dislocation lines for an arbitrary angle of incidence. The consequences for thermal transport are explored, and we compare our results, involving a dynamic dislocation, with those of Klemens and Carruthers, involving a static dislocation. In our case, the relaxation time is inversely proportional to frequency, rather than directly proportional to frequency. As a consequence, the thermal transport anisotropy generated on a material by the presence of a highly-oriented array of dislocations is considerably more sensitive to the frequency of each propagating mode, and, therefore, to the temperature of the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Synergizing Electron and Heat Flows in Photocatalyst for Direct Conversion of Captured CO 2

Abstract We report a ternary hybrid photocatalyst architecture with tailored interfaces that boost the utilization of solar energy for photochemical CO 2 reduction by synergizing electron and heat flows in the photocatalyst. The photocatalyst comprises cobalt phthalocyanine (CoPc) molecules assembled on multiwalled carbon nanotubes (CNTs) that are decorated with nearly monodispersed cadmium sulfide quantum dots (CdS QDs). The CdS QDs absorb visible light and generate electron‐hole pairs. The CNTs rapidly transfer the photogenerated electrons from CdS to CoPc. The CoPc molecules then selectively reduce CO 2 to CO. The interfacial dynamics and catalytic behavior are clearly revealed by time‐resolved and in situ vibrational spectroscopies. In addition to serving as electron highways, the black body property of the CNT component can create local photothermal heating to activate amine‐captured CO 2 , namely carbamates, for direct photochemical conversion without additional energy input.

Choi, Chungseok↗
DOE OSTI2022

Avalanches in strong imbibition

Slow injection of non-wetting fluids (drainage) and strongly wetting fluids (strong imbibition) into porous media are two contrasting processes in many respects: the former must be forced into the pore space, while the latter imbibe spontaneously; the former occupy pore bodies, while the latter coat crevices and corners. These two processes also produce distinctly different displacement patterns. However, both processes evolve via a series of avalanche-like invasion events punctuated by quiescent periods. Here, we show that, despite their mechanistic differences, avalanches in strong imbibition exhibit all the features of self-organized criticality previously documented for drainage, including the correlation scaling describing the space-time statistics of invasion at the pore scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

EXPANSE: A time-of-flight EXPanded Angle Neutron Spin Echo spectrometer at the Second Target Station of the Spallation Neutron Source

EXPANSE, an EXPanded Angle Neutron Spin Echo instrument, has been proposed and selected as one of the first suite of instruments to be built at the Second Target Station of the Spallation Neutron Source at the Oak Ridge National Laboratory. This instrument is designed to address scientific problems that involve high-energy resolution (neV– μeV) of dynamic processes in a wide range of materials. The wide-angle detector banks of EXPANSE provide coverage of nearly two orders of magnitude in scattering wavenumbers, and the wide wavelength band affords approximately four orders of magnitude in Fourier times. This instrument will offer unique capabilities that are not available in the currently existing neutron scattering instruments in the United States. Specifically, EXPANSE will enable direct measurements of slow dynamics in the time domain over wide Q-ranges simultaneously and will also enable time-resolved spectroscopic studies. The instrument is expected to contribute to a diverse range of science areas, including soft matter, polymers, biological materials, liquids and glasses, energy materials, unconventional magnets, and quantum materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Quantum simulation: From spin models to gauge-gravity correspondence

Quantum many-body systems with coherent and controllable interactions enable the realization of novel quantum materials, the quantum simulation of problems that cannot be simulated on classical computers, computational systems that are exponentially faster than existing classical algorithms, and the direct investigation of the conjectured duality between gravitational theories and quantum field theories. This project focusses on quantum phase transitions in strongly interacting many-body spin systems, and in particular on the dynamical evolution near the critical point and across the phase transition. The dynamics of a large quantum system containing more than 50 qubits is investigated in various critical regimes. In particular, the Kibble-Zurek transition has been characterized and critical exponents have been measured. Furthermore, quantum many-body scars have been observed and characterized for the first time. We are investigating the Kibble-Zurek mechanism in the quantum phase transition in one dimension from a disordered system to a system with ordering induced by Rydberg interactions between neighboring atoms. The Kibble-Zurek mechanism describes the formation of topological defects as a system evolves across a phase transitions, and is expected to apply to a large number of problems, including cosmology, where it should describe the structure of domain formation in the early universe.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

A galactic approach to neutron scattering science

Neutron scattering science is leading to significant advances in our understanding of materials and will be key to solving many of the challenges that society is facing today. Improvements in scientific instruments are actually making it more difficult to analyze and interpret the results of experiments due to the vast increases in the volume and complexity of data being produced and the associated computational requirements for processing that data. New approaches to enable scientists to leverage computational resources are required, and Oak Ridge National Laboratory (ORNL) has been at the forefront of developing these technologies. We recently completed the design and initial implementation of a neutrons data interpretation platform that allows seamless access to the computational resources provided by ORNL. For the first time, we have demonstrated that this platform can be used for advanced data analysis of correlated quantum materials by utilizing the world's most powerful computer system, Frontier. In particular, we have shown the end-to-end execution of the DCA++ code to determine the dynamic magnetic spin susceptibility χ(q, ω) for a single-band Hubbard model with Coulomb repulsion U/t = 8 in units of the nearest-neighbor hopping amplitude t and an electron density of n = 0.65. The following work describes the architecture, design, and implementation of the platform and how we constructed a correlated quantum materials analysis workflow to demonstrate the viability of this system to produce scientific results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride

Graphitic carbon nitride (GCN) has attracted significant attention due to its excellent performance in photocatalytic applications. Non-metal doping of GCN has been widely used to improve the efficiency of the material as a photocatalyst. Using a combination of time-domain density functional theory with nonadiabatic molecular dynamics, we study the charge carrier dynamics in oxygen and boron doped GCN systems. The reported simulations provide a detailed time-domain mechanistic description of the charge separation and recombination processes that are of fundamental importance while evaluating the photovoltaic and photocatalytic performance of the material. The appearance of smaller energy gaps due to the presence of dopant states improves the visible light absorption range of the doped systems. At the same time, the nonradiative lifetimes are shortened in the doped systems as compared to the pristine GCN. In the case of boron doped at a carbon (B–C–GCN), the charge recombination time is very long as compared to the other two doped systems owing to the smaller electron–phonon coupling strength between the valence band maximum and the trap state. The results suggest B–C–GCN as the most suitable candidate among three doped systems studied in this work for applications in photocatalysis. Finally, this work sheds light into the influence of dopants on quantum dynamics processes that govern GCN performance and, thus, guides toward building high-performance devices in photocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Thermalization and possible signatures of quantum chaos in complex crystalline materials

Significance Quantum chaos has been suggested as a framework to understand transport of charge excitations in strongly correlated electron systems exhibiting the “strange metal” state without long-lived quasiparticle excitations. Identifying a characteristic local scrambling time and a velocity by which perturbation propagates into nonlocal degrees of freedom, a chaos diffusivity is identified and related to the measured charge and energy diffusivities. Here we scrutinize the underlying hypothesis that lattice dynamics can be ignored, particularly at high temperatures, where many phonon bands and their interactions dominate the thermal transport in complex materials. We argue that much of the chaotic behavior, which is also identified in complex insulators, originates from phonons, and in equivalent itinerant systems only the thermal (energy) diffusivity describes chaos diffusivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Attosecond science based on high harmonic generation from gases and solids

Recent progress in high power ultrafast short-wave and mid-wave infrared lasers has enabled gas-phase high harmonic generation (HHG) in the water window and beyond, as well as the demonstration of HHG in condensed matter. In this Perspective, we discuss the recent advancements and future trends in generating and characterizing soft X-ray pulses from gas-phase HHG and extreme ultraviolet (XUV) pulses from solid-state HHG. Then, we discuss their current and potential usage in time-resolved study of electron and nuclear dynamics in atomic, molecular and condensed matters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Astigmatism-free 3D optical tweezer control for rapid atom rearrangement

Reconfigurable neutral-atom arrays are a promising platform for quantum computing, quantum simulation, and quantum metrology, but atom transport using frequency-chirped acousto-optic deflectors (AODs) is limited by chirp-induced acoustic lensing and trajectory distortion. We address these limitations using a three-dimensional acousto-optic deflector lens (3D-AODL), a design predicted to reduce long-range transport times by more than a factor of two. We further introduce fading-Shepard waveforms that circumvent finite AOD bandwidth, enabling sustained axial displacement. We demonstrate unrestricted three-dimensional optical-tweezer motion over a 200 μm × 200 μm × 136 μm volume with velocities exceeding 4.2 m/s. Arbitrary three-dimensional control of optical-tweezer trajectories enables rapid atom rearrangement and dynamical engineering of optical potentials in tweezer arrays and optical lattices. This capability advances quantum control and atom manipulation in neutral-atom quantum processors by enabling faster rearrangement, higher clock rates, and scalable sorting in complex geometries.

Lu, Yue-Hui [University of California, Berkeley, C↗
DOE OSTI2021

Ultrafast Carrier and Lattice Dynamics in Plasmonic Nanocrystalline Copper Sulfide Films

Excited carrier dynamics in plasmonic nanostructures determines many important optical properties such as nonlinear optical response and photocatalytic activity. Here it is shown that mesoscopic plasmonic covellite nanocrystals with low free-carrier concentration exhibit a much faster carrier relaxation than in traditional plasmonic materials. A nonequilibrium hot-carrier population thermalizes within first 20 fs after photoexcitation. A decreased thermalization time in nanocrystals compared to a bulk covellite is consistent with the reduced Coulomb screening in ultrathin films. The subsequent relaxation of thermalized, equilibrium electron gas is faster than in traditional plasmonic metals due to the lower carrier concentration and agrees well with that in a bulk covellite showing no evidence of quantum confinement or hot-hole trapping at the surface states. The excitation of coherent optical phonon modes in a covellite is also demonstrated, revealing coherent lattice dynamics in plasmonic materials, which until now was mainly limited to dielectrics, semiconductors, and semimetals. These findings show advantages of this new mesoscopic plasmonic material for active control of optical processes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum simulation of real-space dynamics

Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic study of such algorithms. In particular, we show that the dynamics of a d-dimensional Schrödinger equation with η particles can be simulated with gate complexity O ~ (ηdFpoly(log(g'/ϵ))), where ϵ is the discretization error, g' controls the higher-order derivatives of the wave function, and F measures the time-integrated strength of the potential. Compared to the best previous results, this exponentially improves the dependence on ϵ and g' from poly(g'/ϵ) to poly(log(g'/ϵ)) and polynomially improves the dependence on T and d, while maintaining best known performance with respect to η. For the case of Coulomb interactions, we give an algorithm using η 3 (d + η)Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates, and another using η 3 (4d) d/2 Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates and QRAM operations, where T is the evolution time and the parameter Δ regulates the unbounded Coulomb interaction. We give applications to several computational problems, including faster real-space simulation of quantum chemistry, rigorous analysis of discretization error for simulation of a uniform electron gas, and a quadratic improvement to a quantum algorithm for escaping saddle points in nonconvex optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum Zeno Monte Carlo for computing observables

The recent development of logical quantum processors marks a pivotal transition from the noisy intermediate-scale quantum (NISQ) era to the fault-tolerant quantum computing (FTQC) era. These devices have the potential to address classically challenging problems with polynomial computational time using quantum properties. However, they remain susceptible to noise, necessitating noise resilient algorithms. We introduce Quantum Zeno Monte Carlo (QZMC), a classical-quantum hybrid algorithm that demonstrates resilience to device noise and Trotter errors while showing polynomial computational cost for a gapped system. QZMC computes static and dynamic properties without requiring initial state overlap or variational parameters, offering reduced quantum circuit depth.

Han, Mancheon [Korea Institute for Advanced Study ↗
DOE OSTI2020

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

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

Open system approach to neutrinos propagating in an ultralight scalar background

We examine decoherence in neutrino oscillations induced by an ultralight scalar field coupled to neutrinos. The scalar induces time- and position-dependent shifts in the neutrino mass matrix. Neutrinos sample different field configurations throughout an experimental data-taking period, which leads to damping effects in the oscillation pattern in the form of decoherence. By recasting the neutrino-scalar dynamics within the open quantum systems framework, we establish a mapping between a complete model and phenomenological decoherence approaches. We find that the parameter driving decoherence scales as L 2 / E 2 , where L is the baseline and E is the neutrino energy, as opposed to L / E typically assumed in phenomenological studies of open system approaches to neutrino oscillations.

F.T. Airoldi, Lua [Sao Paulo U.; Fermilab] (ORCID:↗
DOE OSTI2025

Spectral interferometry-based microwave-frequency vibrometry for integrated acoustic wave devices

Microwave phononics is a promising platform for sensing, computing, and quantum information science; thus, sensitive and high-throughput characterization tools are needed not only for device verification and optimization but also for revealing transient and nonlinear dynamics. Existing interferometric optical vibrometers for 2D mapping are challenged by operating point stabilization, surface reflectivity contrast, and long acquisition time. Here, we use spectral interferometry, which is insensitive to these factors and utilizes a continuous raster scanning scheme for vibration mapping with high throughput. We intensity-modulate our broadband light source with an electro-optic modulator to resolve vibrations at microwave frequencies. Our system requires no fast photodetector or digitizer operating in the microwave frequency range. We image the 1 GHz vibration field of a 300 × 150 µm 2 area of an entire surface acoustic wave device in 10 min with simultaneous surface profilometry. Our system has a vibration sensitivity of 120 fm/sqrt(Hz) and a linear throughput of 0.77 mm/s on the chip surface. The technique offers capabilities for characterizing a wide range of acoustic wave and micromechanical devices to better understand their behavior and performance.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Statistical Properties of Undulator Radiation

Two experiments were carried out to study the statistical properties of undulator radiation in the Integrable Optics Test Accelerator (IOTA) storage ring at Fermilab. The first experiment studied the turn-to-turn fluctuations in the power of the radiation generated by an electron bunch. The magnitude of these fluctuations depends on the 6D phase-space distribution of the electron bunch. In IOTA, we demonstrated that this effect can be used to measure some electron bunch parameters, small transverse emittances in particular. In the second experiment, a single electron was stored in the ring, emitting a photon only once per several hundred turns. In this regime, any classical interference-related collective effects were eliminated, and the quantum fluctuations could be studied in detail to search for possible deviations from the expected Poissonian photon statistics. In addition, the photocount arrival times were used to track the longitudinal motion of a single electron and to compare it with simulations. This allowed us to determine several dynamical parameters of the storage ring such as the rf cavity phase jitter and the dependence of the synchrotron motion period on amplitude.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Experimental 3-dimensional tracking of the dynamics of a single electron in the Fermilab Integrable Optics Test Accelerator (IOTA)

We present the results of experimental studies on the transverse and longitudinal dynamics of a single electron in the IOTA storage ring. IOTA is a flexible machine dedicated to beam physics experiments with electrons and protons. A method was developed to reliably inject and circulate a controlled number of electrons in the ring. A key beam diagnostic system is the set of sensitive high-resolution digital cameras for the detection of synchrotron light emitted by the electrons. With 60–130 electrons in the machine, we measured beam lifetime and derived an absolute calibration of the optical system. At exposure times of 0.5 s, the cameras were sensitive to individual electrons. Camera images were used to reconstruct the time evolution of oscillation amplitudes of a single electron in all 3 degrees of freedom. The evolution of amplitudes directly showed the interplay between synchrotron-radiation damping, quantum excitations, and scattering with the residual gas. From the distribution of measured single-electron oscillation amplitudes, we deduced transverse emittances, momentum spread, damping times, and beam energy. Estimates of residual-gas density and composition were calculated from the measured distributions of vertical scattering angles. Combining scattering and lifetime data, we also provide an estimate of the aperture of the ring. To our knowledge, this is the first time that the dynamics of a single electron are tracked in all three dimensions with digital cameras in a storage ring.

43 PARTICLE ACCELERATORS↗