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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 OSTI2015

Brillouin light scattering study of transverse mode coupling in confined yttrium iron garnet/barium strontium titanate multiferroic

Using the space-resolved Brillouin light scattering spectroscopy we study the transformation of dynamic magnetization patterns in a bilayer multiferroic structure. We show that in the comparison with a single yttrium iron garnet (YIG) film magnetization distribution is transformed in the bilayer structure due to the coupling of waves propagating both in an YIG film (magnetic layer) and in a barium strontium titanate slab (ferroelectric layer). We present a simple electrodynamic model using the numerical finite element method to show the transformation of eigenmode spectrum of confined multiferroic. In particular, we demonstrate that the control over the dynamic magnetization and the transformation of spatial profiles of transverse modes in magnetic film of the bilayer structure can be performed by the tuning of the wavevectors of transverse modes. The studied confined multiferroic stripe can be utilized for fabrication of integrated dual tunable functional devices for magnonic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electro fluido dynamic techniques to design instructive biomaterials for tissue engineering and drug delivery

A large variety of processes and tools is continuously investigated to discover new solutions to design instructive materials with controlled chemical, physical and biological properties for tissue engineering and drug delivery. Among them, electro fluido dynamic techniques (EFDTs) are emerging as an interesting strategy, based on highly flexible and low-cost processes, to revisit old biomaterial’s manufacturing approach by utilizing electrostatic forces as the driving force for the fabrication of 3D architectures with controlled physical and chemical functionalities to guide in vitro and in vivo cell activities. By a rational selection of polymer solution properties and process conditions, EFDTs allow to produce fibres and/or particles at micro and/or nanometric size scale which may be variously assembled by tailored experimental setups, thus giving the chance to generate a plethora of different 3D devices able to incorporate biopolymers (i.e., proteins, polysaccharides) or active molecules (e.g., drugs) for different applications. Here, we focus on the optimization of basic EFDTs - namely electrospinning, electrospraying and electrodynamic atomization - to develop active platforms (i.e., monocomponent, protein and drug loaded scaffolds and µ-scaffolds) made of synthetic (PCL, PLGA) or natural (chitosan, alginate) polymers. In particular, we investigate how to set materials and process parameters to impart specific morphological, biochemical or physical cues to trigger all the fundamental cell–biomaterial and cell– cell cross-talking elicited during regenerative processes, in order to reproduce the complex microenvironment of native or pathological tissues.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Stable discrete representation of relativistically drifting plasmas

Representing the electrodynamics of relativistically drifting particle ensembles in discrete, co-propagating Galilean coordinates enables the derivation of a Particle-In-Cell algorithm that is intrinsically free of the numerical Cherenkov instability for plasmas flowing at a uniform velocity. Application of the method is shown by modeling plasma accelerators in a Lorentz-transformed optimal frame of reference.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Near-field radiative heat transfer between doped-Si parallel plates separated by a spacing down to 200 nm

Heat transfer between two objects separated by a nanoscale vacuum gap holds great promise especially in energy harvesting applications such as near-field thermophotovoltaic systems. However, experimental validation of nanoscale radiative heat transfer has been largely limited to tip-plate configurations due to challenges of maintaining small gap spacing over a relatively large area. Here in this paper, we report measurements of heat transfer near room temperature between two 1 cm by 1 cm doped-Si parallel plates, separated by a vacuum gap from about 200 nm to 780 nm. The measured strong near-field radiative transfer is in quantitative agreement with the theoretical prediction based on fluctuational electrodynamics. The largest measured radiative heat flux is 11 times as high as the blackbody limit for the same hot and cold surface temperatures. Our experiments have produced the highest radiative heat transfer rate observed to date across submicron distances between objects near room temperature.

42 ENGINEERING↗
DOE OSTI2019

THz-frequency magnon-phonon-polaritons in the collective strong-coupling regime

Strong coupling between light and matter occurs when the two interact such that new hybrid modes, the so-called polaritons, are formed. Here, we report on the strong coupling of both the electric and the magnetic degrees of freedom to an ultrafast terahertz (THz) frequency electromagnetic wave. In our system, optical phonons in a slab of ferroelectric lithium niobate are strongly coupled to a THz electric field to form phonon-polaritons, which are simultaneously strongly coupled to magnons in an adjacent slab of canted antiferromagnetic erbium orthoferrite via the magnetic-field component of the same THz pulse. We juxtapose experimental results of bare slabs consisting of the two materials with a photonic crystal cavity, consisting of a two-dimensional array of air holes cut into the hybrid slab. In both cases, the strong coupling leads to the formation of new magnon-phonon-polariton modes, which we experimentally observe in the time domain as a normal-mode beating and which corresponds in the frequency domain to an avoided crossing. Finally, our simple yet versatile waveguide platform provides a promising avenue through which to explore ultrafast THz spintronics, quantum electrodynamics, sensing, and spectroscopic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Electron kinetics in low-temperature plasmas

This work presents an overview of recent advances in the field of electron kinetics in low-temperature plasmas (LTPs). It also provides author's views on where the field is headed and suggests promising strategies for further development. The authors have selected several problems to illustrate multidisciplinary nature of the subject (space and laboratory plasma, collisionless and collisional plasmas, and low-pressure and high-pressure discharges) and to illustrate how cross-disciplinary research efforts could enable further progress. Nonlocal electron kinetics and nonlocal electrodynamics in low-pressure rf plasmas resemble collisionless effects in space plasma and hot plasma effects in fusion science, terahertz technology, and plasmonics. The formation of electron groups in dc and rf discharges has much in common with three groups of electrons (core, strahl, and halo) in solar wind. Runaway electrons in LTPs are responsible for a wide range of physical phenomena from nano- and picoscale breakdown of dielectrics to lightning initiation. Understanding electron kinetics of LTPs could promote scientific advances in a number of topics in plasma physics and accelerate modern plasma technologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Mechanical Purcell filters for microwave quantum machines

In circuit quantum electrodynamics, measuring the state of a superconducting qubit introduces a loss channel, which can enhance spontaneous emission through the Purcell effect, thus decreasing the qubit lifetime. This decay can be mitigated by performing the measurement through a Purcell filter, which strongly suppresses signal propagation at the qubit transition frequency. If the filter is also well-matched at the readout cavity frequency, it will protect the qubit from decoherence channels without sacrificing measurement bandwidth. In this work, we propose and analyze design for a mechanical Purcell filter, which we also fabricate and characterize at room temperature. The filter is composed of an array of nanomechanical resonators in thin-film lithium niobate, connected in a ladder topology, with series and parallel resonances arranged to produce a bandpass response. Their modest footprint, steep band edges, and lack of cross talk make these filters an appealing alternative to analogous electromagnetic versions currently used in microwave quantum machines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A feasible path for the use of ferromagnetic josephson junctions in quantum circuits: The ferro-transmon

We discuss the capabilities of ferromagnetic (F) Josephson junctions (JJs) in a variety of layouts and configurations. The main goal is to demonstrate the potential of these hybrid JJs to disclose new physics and the possibility to integrate them in superconducting classical and quantum electronics for various applications. The feasible path towards the use of ferromagnetic Josephson junctions in quantum circuits starts from experiments demonstrating macroscopic quantum tunneling in NbN/GdN/NbN junctions with ferro-insulator barriers and with triplet components of the supercurrent, supported by a self-consistent electrodynamic characterization as a function of the barrier thickness. This has inspired further studies on tunnel ferromagnetic junctions with a different layout and promoted the first generation of ferromagnetic Al-based JJs, specifically Al/AlO x /Al/Py/Al. This layout takes advantage of the capability to integrate the ferromagnetic layer in the junction without affecting the quality of the superconducting electrodes and of the tunnel barrier. The high quality of the devices paves the way for the possible implementation of Al tunnel-ferromagnetic JJs in superconducting quantum circuits. These achievements have promoted the notion of a novel type of qubit incorporating ferromagnetic JJs. This qubit is based on a transmon design featuring a tunnel JJ in parallel with a ferromagnetic JJ inside a SQUID loop capacitively coupled to a superconducting readout resonator. In conclusion, the effect of an external RF field on the magnetic switching processes of ferromagnetic JJs has been also investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Signatures of electronic and nuclear coherences in ultrafast molecular x-ray and electron diffraction

Femtosecond x-ray and electron diffraction hold promise to image the evolving structures of single molecules. We present a unified quantum-electrodynamical formulation of diffraction signals, based on the exact many-body nuclear + electronic wavefunction that can be extracted from quantum chemistry simulations. This gives a framework for analyzing various approximate molecular dynamics simulations. We show that the complete description of ultrafast diffraction signals contains interesting contributions involving mixed elastic and inelastic scattered photons that are usually masked by other larger contributions and are neglected. These terms include overlaps of nuclear wavepackets between different electronic states that provide an electronic decoherence mechanism and are important for the time-resolved imaging of conical intersections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Perspectives on the generation of electron beams from plasma-based accelerators and their near and long term applications

This article first gives the authors' perspectives on how the field of plasma-based acceleration (PBA) developed and how the current experiments, theory, and simulations are motivated by long term applications of PBA to a future linear collider and an x-ray free electron laser. Here, we then focus on some early applications that will likely emerge from PBA research such as electron beam radiotherapy, directional but incoherent x-ray beams for science and technology, near single cycle continuously tunable infrared pulses for spectroscopy, and non-perturbative quantum electrodynamics enabled by PBA electron beams. In our opinion, these near term applications could be developed within the next decade with a concerted effort by the community.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Efficient evaluation of the Breit operator in the Pauli spinor basis

The frequency-independent Coulomb–Breit operator gives rise to the most accurate treatment of two-electron interaction in the non-quantum-electrodynamics regime. The Breit interaction in the Coulomb gauge consists of magnetic and gauge contributions. The high computational cost of the gauge term limits the application of the Breit interaction in relativistic molecular calculations. In this work, we apply the Pauli component integral–density matrix contraction scheme for gauge interaction with a maximum spin- and component separation scheme. We also present two different computational algorithms for evaluating gauge integrals. One is the generalized Obara–Saika algorithm, where the Laplace transformation is used to transform the gauge operator into Gaussian functions and the Obara–Saika recursion is used for reducing the angular momentum. The other algorithm is the second derivative of Coulomb interaction evaluated with Rys-quadrature. This work improves the efficiency of performing Dirac–Hartree–Fock with the variational treatment of Breit interaction for molecular systems. In conclusion, we use this formalism to examine relativistic trends in the Periodic Table and analyze the relativistic two-electron interaction contributions in heavy-element complexes.

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

Geometric and doping effects on radiative recombination in thin-film near-field energy converters

Modeling radiative recombination is crucial to the analysis of radiative energy converters. In this work, a local radiative recombination coefficient is defined and derived based on fluctuational electrodynamics that is applicable to thin-film cells in both the near field and far field. The predicted radiative recombination coefficient of an InAs cell deviates from the van Roosbroeck–Shockley relation when the thickness is less than 10 µm, and the difference exceeds fourfold with a 10 nm film. The local radiative recombination coefficient is orders of magnitude higher when an InAs cell is configured in the near field. The local radiative recombination coefficient reduces as the doping level approaches that of a degenerate semiconductor. The maximum output power and efficiency of a thermoradiative cell would be apparently overpredicted if the electroluminescence coefficient defined in this paper were taken as unity for heavily doped semiconductors.

Feng, Dudong↗
DOE OSTI2023

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

The fully correlated frequency-independent Dirac–Coulomb–Breit Hamiltonian provides the most accurate description of electron–electron interaction before going to a genuine relativistic quantum electrodynamics theory of many-electron systems. In this work, we introduce a correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field method within the frameworks of complete active space and density matrix renormalization group. In this approach, the Dirac–Coulomb–Breit Hamiltonian is included variationally in both the mean-field and correlated electron treatment. Here, we also analyze the importance of the Breit operator in electron correlation and the rotation between the positive- and negative-orbital space in the no-virtual-pair approximation. Atomic fine-structure splittings and lanthanide contraction in diatomic fluorides are used as benchmark studies to understand the contribution from the Breit correlation.

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

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

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

Ab initio methods for polariton chemistry

Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have been experimentally realized by the coupling of electronic, vibrational, and rovibrational transitions to photon modes, which has spurred a tremendous theoretical effort to model and explain how polariton formation can influence chemistry. This tutorial review focuses on computational approaches for the electronic strong coupling problem through the combination of familiar techniques from ab initio electronic structure theory and cavity quantum electrodynamics, toward the goal of supplying predictive theories for polariton chemistry. Our aim is to emphasize the relevant theoretical details with enough clarity for newcomers to the field to follow, and to present simple and practical code examples to catalyze further development work.

Chemistry↗
DOE OSTI2024

Cavity-modified molecular dipole switching dynamics

Polaritonic states, which are formed by resonances between a molecular excitation and the photonic mode of a cavity, have a number of useful properties that offer new routes to control molecular photochemistry using electric fields. To provide a theoretical description of how polaritonic states affect the real-time electron dynamics in molecules, a new method is described where the effects of strong light–molecule coupling are implemented using real-time electronic structure theory. The coupling between the molecular electronic states and the cavity is described by the Pauli–Fierz Hamiltonian, and transitions between polaritonic states are induced via an external time-dependent electric field using time-dependent configuration interaction (TDCI) theory, producing quantum electrodynamics TDCI (QED-TDCI). This method is used to study laser-induced ultrafast charge transfer and dipole-switching dynamics of the LiCN molecule inside a cavity. The increase in cavity coupling strength is found to have a significant impact on the energies and transition dipole moments of the molecule–cavity system. The convergence of the polaritonic state energies as a function of the number of included electronic and photonic basis states is discussed.

Chemistry↗
DOE OSTI2025

A scanning resonator for probing quantum coherent devices

Superconducting resonators with high quality factors are extremely sensitive detectors of the complex impedance of materials and devices coupled to them. This capability has been used to measure losses in multiple different materials and, in the case of circuit quantum electrodynamics (circuit QED), has been used to measure the coherent evolution of multiple different types of qubits. Here, we report on the implementation of a scanning resonator for probing quantum coherent devices. Our scanning setup enables tunable coherent coupling to systems of interest without the need for fabricating on-chip superconducting resonators. We measure the internal quality factor of our resonator sensor in the single-photon regime to be >104 and demonstrate capacitive imaging using our sensor with zeptoFarad sensitivity and micron spatial resolution at milliKelvin temperatures. We then use our setup to characterize the energy spectrum and coherence times of multiple transmon qubits with no on-chip readout circuitry. Our experiments introduce a new tool for using circuit QED to measure existing and proposed qubit platforms.

47 OTHER INSTRUMENTATION↗