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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ultra-compact and wide-spectrum-range thermo-optic switch based on silicon coupled photonic crystal microcavities

We design, fabricate, and experimentally demonstrate a compact thermo-optic gate switch comprising a 3.78 μm-long coupled L0-type photonic crystal microcavities on a silicon-on-insulator substrate. A nanohole is inserted in the center of each individual L0 photonic crystal microcavity. Coupling between identical microcavities gives rise to bonding and anti-bonding states of the coupled photonic molecules. The coupled photonic crystal microcavities are numerically simulated and experimentally verified with a 6 nm-wide flat-bottom resonance in its transmission spectrum, which enables wider operational spectrum range than microring resonators. An integrated micro-heater is in direct contact with the silicon core to efficiently drive the device. The thermo-optic switch is measured with an optical extinction ratio of 20 dB, an on-off switching power of 18.2 mW, a thermo-optic tuning efficiency of 0.63 nm/mW, a rise time of 14.8 μs, and a fall time of 18.5 μs. The measured on-chip loss on the transmission band is as low as 1 dB.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Plasmon–phonon coupling in monolayer WS{sub 2}

The excitation of plasmon in metallic nanostructures produces intense and strongly localized near fields that enhance light-matter interaction. Here, we report plasmon–phonon coupling in monolayer WS{sub 2} deposited with gold and silver nanoparticles. The Raman spectra reveal phonon modes arising from the coupling between plasmon and WS{sub 2}. The localized surface plasmon resonance mediated excitation activates the Raman process without requiring defect for momentum conservation. Our results also reveal that the momentum induced by localized surface plasmon resonances losses to WS{sub 2} and the metal atoms adsorption modulated spin–orbit split are the two essential elements for the observed plasmon–phonon coupling. This work will open up exciting prospects for plasmon–phonon coupling in two dimensional systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ferromagnetic resonance of exchange-coupled perpendicularly magnetized bilayers

Strong ferromagnetic interlayer exchange couplings J in perpendicularly magnetized systems are becoming increasingly desirable for applications. We study whether ferromagnetic interlayer exchange couplings can be measured by a combination of broadband ferromagnetic resonance methods and magnetometry hysteresis loops. For this, we model the switching and the eigenexcitations in bilayer systems comprising a soft layer coupled to a thicker harder layer that possesses higher perpendicular magnetic anisotropy. For large J > 0, the switching fields are essentially independent of J but the frequency of the optical eigenmode of the bilayer and the linewidth of the acoustical and optical eigenmode are directly sensitive to the coupling. We derive a corpus of compact analytical expressions to analyze these frequencies, their linewidth and discuss the meaning thereof. We illustrate this corpus on a system mimicking the fixed layers of a magnetic tunnel junction meant for spin torque applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Improving the sensitivity of J coupling measurements in solids with application to disordered materials

It has been shown previously that for magic angle spinning (MAS) solid state NMR the refocused INADEQUATE spin-echo (REINE) experiment can usefully quantify scalar (J) couplings in disordered solids. This paper focuses on the two z filter components in the original REINE pulse sequence, and investigates by means of a product operator analysis and fits to density matrix simulations the effects that their removal has on the sensitivity of the experiment and on the accuracy of the extracted J couplings. The first z filter proves unnecessary in all the cases investigated here and removing it increases the sensitivity of the experiment by a factor ∼1.1–2.0. Furthermore, for systems with broad isotropic chemical shift distributions (namely whose full widths at half maximum are greater than 30 times the mean J coupling strength), the second z filter can also be removed, thus allowing whole-echo acquisition and providing an additional √2 gain in sensitivity. Considering both random and systematic errors in the values obtained, J couplings determined by fitting the intensity modulations of REINE experiments carry an uncertainty of 0.2–1.0 Hz (∼1−10 %).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electric field controlled spin interference in a system with Rashba spin-orbit coupling

There have been intense research efforts over the last years focused on understanding the Rashba spin-orbit coupling effect from the perspective of possible spintronics applications. An important component of this line of research is aimed at control and manipulation of electron’s spin degrees of freedom in semiconductor quantum dot devices. A promising way to achieve this goal is to make use of the tunable Rashba effect that relies on the spin-orbit interaction in a two-dimensional electron system embedded in a host semiconducting material that lacks inversion-symmetry. This way, the Rashba spin-orbit coupling effect may potentially lead to fabrication of a new generation of spintronic devices where control of spin, thus magnetic properties, is achieved via an electric field and not a magnetic field. In this work we investigate theoretically the electron’s spin interference and accumulation process in a Rashba spin-orbit coupled system consisting of a pair of two-dimensional semiconductor quantum dots connected to each other via two conducting semi-circular channels. The strength of the confinement energy on the quantum dots is tuned by gate potentials that allow “leakage” of electrons from one dot to another. While going through the conducting channels, the electrons are spin-orbit coupled to a microscopically generated electric field applied perpendicular to the two-dimensional system. We show that interference of spin wave functions of electrons travelling through the two channels gives rise to interference/conductance patterns that lead to the observation of the geometric Berry’s phase. Achieving a predictable and measurable observation of Berry’s phase allows one to control the spin dynamics of the electrons. It is demonstrated that this system allows use of a microscopically generated electric field to control Berry’s phase, thus, enables one to tune the spin-dependent interference pattern and spintronic properties with no need for injection of spin-polarized electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Cross-coupled composite-cavity organic microresonators

We report on cross-coupled composite-cavity microresonators consisting of a vertical cavity and a second-order distributed feedback structure which employ the same organic active medium and support surface-normal and in-plane emission at the same time. The optical coupling is due to a first-order light diffraction on a second-order Bragg grating and, in the degenerate case, can be as efficient as the coupling observed in more classical cascade coupled cavities. When the system is non-degenerate, the diffraction efficiency is suppressed because of sub-coherence-length dimensions of the composite-cavity and both resonators tend to operate as independent structures without experiencing substantial losses due to diffraction on the distributed-feedback grating.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Nonlinear spin wave coupling in adjacent magnonic crystals

We have experimentally studied the coupling of spin waves in the adjacent magnonic crystals. Space- and time-resolved Brillouin light-scattering spectroscopy is used to demonstrate the frequency and intensity dependent spin-wave energy exchange between the side-coupled magnonic crystals. The experiments and the numerical simulation of spin wave propagation in the coupled periodic structures show that the nonlinear phase shift of spin wave in the adjacent magnonic crystals leads to the nonlinear switching regime at the frequencies near the forbidden magnonic gap. The proposed side-coupled magnonic crystals represent a significant advance towards the all-magnonic signal processing in the integrated magnonic circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP. Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.

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

Flexibility of the factorized form of the unitary coupled cluster Ansatz

The factorized form of the unitary coupled cluster Ansatz is a popular state preparation Ansatz for electronic structure calculations of molecules on quantum computers. It is often viewed as an approximation (based on the Trotter product formula) for the conventional unitary coupled cluster operator. In this work, we show that the factorized form is quite flexible, allowing one to range from a conventional configuration interaction, to conventional unitary coupled cluster, to efficient approximations that lie in between these two. The variational minimization of the energy often allows simpler factorized unitary coupled cluster approximations to achieve high accuracy, even if they do not accurately approximate the Trotter product formula. This is similar to how quantum approximate optimization algorithms can achieve high accuracy with a small number of levels.

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

Geometric phase in coupled cluster theory

It has been well-established that the topography around conical intersections between excited electronic states is incorrectly described by coupled cluster and many other single reference theories (the intersections are “defective”). Despite this, we show both analytically and numerically that the geometric phase effect (GPE) is correctly reproduced upon traversing a path around a defective excited-state conical intersection (CI) in coupled cluster theory. The theoretical analysis is carried out by using a non-Hermitian generalization of the linear vibronic coupling approach. Interestingly, the approach qualitatively explains the characteristic (incorrect) shape of the defective CIs and CI seams. Moreover, the validity of the approach and the presence of the GPE indicate that defective CIs are local (and not global) artifacts. This implies that a sufficiently accurate coupled cluster method could predict nuclear dynamics, including geometric phase effects, as long as the nuclear wavepacket never gets too close to the conical intersections.

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

General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings

This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is often required to model molecular systems where the environment directly influences transitions and couplings between subsystem states. We systematically derive master equations for both population transfer and dissipation into individual bath components, for which we also rigorously prove energy conservation and detailed balance. The approach is based on second-order perturbation theory with respect to the subsystem–bath couplings, whose form is not limited to any specific model. The accuracy of the developed method is tested by applying it to diverse model Hamiltonians involving linearly coupled harmonic oscillator baths and comparing the outcomes against the hierarchical equations of motion (HEOM) method. Overall, our method accurately quantifies the contributions of specific bath components to the overall dissipation while significantly reducing the computational cost compared to numerically exact methods such as HEOM, thus offering a path to examine how vibronic interactions steer non-adiabatic processes in realistic chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Frequency of self-modulation oscillations in a solid-state coupled-cavity ring laser

Self-modulation oscillations of the intensity of a solid-state coupled-cavity ring laser are theoretically investigated. The results obtained analytically show that external optical coupling allows the frequency of self-modulation oscillations to be varied in a wide range (from a few kilohertz to hundreds of megahertz). Using coupled cavities, it is possible to significantly weaken the influence of the coupling of counterpropagating waves through backscattering on the self-modulation frequency and to increase the scale factor that determines the dependence of the self-modulation frequency on the rotation velocity. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Efficient electronic structure theory via hierarchical scale-adaptive coupled-cluster formalism: I. Theory and computational complexity analysis

In this work, a novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the hierarchical techniques from the renormalization group approach, H/H 2 -matrix algebra and fast multipole method, the computational scaling reduction in our formalism is achieved via coarsening of quantum many-body interactions at larger interaction scales, thus imposing a hierarchical structure on many-body tensors of coupled-cluster theory. In our approach, the interaction scale can be defined on any appropriate Euclidean domain (spatial domain, momentum-space domain, energy domain, etc.). Additionally, we show that the hierarchically resolved many-body tensors reduce the storage requirements to O(N), where N is the number of simulated quantum particles. Subsequently, we prove that any connected many-body diagram with arbitrary-order tensors, e.g., an arbitrary coupled-cluster diagram, can be evaluated in O(NlogN) floating-point operations. On top of that, we elaborate an additional approximation to further reduce the computational complexity of higher-order coupled-cluster equations, i.e., equations involving higher than double excitations, which otherwise would introduce a large prefactor into formal O(NlogN) scaling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Design and Study of Inductively Coupled Plasma Chamber Components Using the SupRISE Test Device at DIII-D

The DIII-D National Fusion Facility aims to increase the auxiliary heating power for the tokamak by upgrading the Neutral Beam Injection (NBI) system. In collaboration with North Carolina State University, the conventional ‘arc and filament’ NBI ion sources will be converted to inductively coupled plasma (ICP) sources which utilize radio frequency (RF) coupling to maximize reliability for high power operation. In support of this initiative, a full scale test device (SupRISE, Superior Radiofrequency Ion Source Experiment) is currently under construction at the DIII-D Facility. In preparation for the construction of a full scale prototype that can be installed on the DIII-D NBI system, experiments on SupRISE will be conducted to determine the optimal RF frequency for high power coupling, Faraday shield slit configuration, and ICP chamber length. SupRISE is comprised of an approximately 30 x 70 cm quartz dielectric vessel with an internal Faraday shield enclosed in a secondary vacuum chamber to ensure structural stability of the dielectric. Actively cooled front and back plates are designed to reduce the thermal stresses on the plasma facing components and mate with the existing accelerator used by the NBI system at DIII-D. 50 kW of RF power will be coupled to the plasma through the quartz over a variable frequency range of 4-8 MHz to sustain a plasma density of ∼ 10 18 m −3 for a 10 s ON, 210 s OFF duty cycle. Various modelling efforts have been employed to simulate the thermal and stress profiles over the primary components of the SupRISE device as well as the inductance behavior of the RF antenna. These simulation results and the final design for SupRISE will be presented. An additional reduced-scale predecessor ICP source (called RISE) has been used to develop a predictive match model that will be applied to frequency optimization studies on SupRISE. Furthermore, the outcomes of this research and complementary efforts at North Carolina State University are essential for the incorporation of ICP NBI positive ion sources at the DIII-D facility.

DIII-D↗
DOE OSTI2015

Coupling indoor airflow, HVAC, control and building envelope heat transfer in the Modelica Buildings library

Here, this paper describes a coupled dynamic simulation of an indoor environment with heating, ventilation, and air conditioning (HVAC) systems, controls and building envelope heat transfer. The coupled simulation can be used for the design and control of ventilation systems with stratified air distributions. Those systems are commonly used to reduce building energy consumption while improving the indoor environment quality. The indoor environment was simulated using the fast fluid dynamics (FFD) simulation programme. The building fabric heat transfer, HVAC and control system were modelled using the Modelica Buildings library. After presenting the concept, the mathematical algorithm and the implementation of the coupled simulation were introduced. The coupled FFD–Modelica simulation was then evaluated using three examples of room ventilation with complex flow distributions with and without feedback control. Lastly, further research and development needs were also discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

DARK SECTOR COUPLING BENDS THE SUPERCLUSTERS

Galaxy clusters exhibit a noticeably anisotropic pattern in their clustering, which is vividly manifested by the presence of rich filament-like superclusters. The more anisotropic the clustering of galaxy clusters is, the more straight the rich filament-like superclusters become. Given that the degree of the anisotropy in the largest-scale clustering depends sensitively on the nature of dark energy, the supercluster straightness may play a complimentary role in testing dynamic dark energy models. Here, we focus on the coupled dark energy (cDE) models which assume the existence of dark sector coupling between scalar field dark energy and nonbaryonic dark matter. By determining the spines of the superclusters identified in the publicly available group catalogs from the COupled Dark Energy Cosmological Simulations for four different cDE models as well as for the ΛCDM model, we quantify the straightness of each supercluster as the spatial extent of its spine per member cluster, where a supercluster spine represents the main stem of the minimal spanning tree constructed out of the member clusters. It is shown that the dark sector coupling plays a role in making the supercluster less straight relative to the ΛCDM case and that in a cDE model with supergravity potential the superclusters are least straight. We also find that the difference in the degree of the supercluster straightness between the cDE and the ΛCDM cases increases with redshift. A physical interpretation of our result as well as its cosmological implication are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Evidence of resonant mode coupling and the relationship between low and high frequencies in a rapidly rotating a star

In the theory of resonant mode coupling, the parent and child modes are directly related in frequency and phase. The oscillations present in the fast rotating δ Sct star KIC 8054146 allow us to test the most general and generic aspects of such a theory. The only direct way to separate the parent and coupled (child) modes is to examine the correlations in amplitude variability between the different frequencies. For the dominant family of related frequencies, only a single mode and a triplet are the origins of nine dominant frequency peaks ranging from 2.93 to 66.30 cycles day{sup –1} (as well as dozens of small-amplitude combination modes and a predicted and detected third high-frequency triplet). The mode-coupling model correctly predicts the large amplitude variations of the coupled modes as a product of the amplitudes of the parent modes, while the phase changes are also correctly modeled. This differs from the behavior of 'normal' combination frequencies in that the amplitudes are three orders of magnitude larger and may exceed even the amplitudes of the parent modes. We show that two dominant low frequencies at 5.86 and 2.93 cycles day{sup –1} in the gravity-mode region are not harmonics of each other, and their properties follow those of the almost equidistant high-frequency triplet. We note that the previously puzzling situation of finding two strong peaks in the low-frequency region related by nearly a factor of two in frequency has been seen in other δ Sct stars as well.

79 ASTRONOMY AND ASTROPHYSICS↗