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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Algebraic Structures in the Coupling of Gravity to Gauge Theories

Highlights: • Geometric foundation for Quantum General Relativity coupled to Quantum Electrodynamics. • Rigorous introduction to Hopf algebraic renormalization. • Appropriate modifications in case renormalization Hopf algebra is ill-defined. • Generalization of Furry’s Theorem to include gravitons and ghosts. • Discussion of obstructions to multiplicative renormalization. This article is an extension of the author’s second master thesis, Prinz (2017). It aims to introduce to the theory of perturbatively quantized General Relativity coupled to Spinor Electrodynamics, provide the results thereof and set the notation to serve as a starting point for further research in this direction. It includes the differential geometric and Hopf algebraic background, as well as the corresponding Lagrange density and some renormalization theory. Then, a particular problem in the renormalization of Quantum General Relativity coupled to Quantum Electrodynamics is addressed and solved by a generalization of Furry’s Theorem. Next, the restricted combinatorial Green’s functions for all two-loop propagators and all one-loop divergent subgraphs thereof are presented. Finally, relations between these one-loop restricted combinatorial Green’s functions necessary for multiplicative renormalization are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Light–matter interaction of a molecule in a dissipative cavity from first principles

Cavity-mediated light–matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure theory-based methods with cavity quantum electrodynamics and theories of open-quantum systems. Here, we generalize quantum-electrodynamical density functional theory to account for dissipative dynamics of the cavity and describe coupled cavity–single molecule interactions in the weak-to-strong-coupling regimes. Specifically, to establish this generalized technique, we study excited-state dynamics and spectral responses of benzene and toluene under weak-to-strong light–matter coupling. By tuning the coupling, we achieve cavity-mediated energy transfer between electronically excited states. This generalized ab initio quantum-electrodynamical density functional theory treatment can be naturally extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, accessing correlated light–matter observables and thereby closing the gap between electronic structure theory, quantum optics, and nanophotonics.

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

Magnetic brightening and nanoscale imaging of spin-polarized helical edge modes in ZrTe 5

Efficient charge transport remains a fundamental challenge for nanoelectronic devices, as their performance is constrained by high dissipation and the impedance mismatch between high-frequency signal sources and nanoscale circuit interfaces. Although topologically protected helical edge modes offer a dissipationless and backscattering-resilient alternative, achieving nanoscale control over these modes requires direct visualization of their spatial electrodynamics, especially under high-frequency operation. Here, by utilizing cryogenic magneto-infrared scattering-type scanning near-field optical microscopy (cm-IR-sSNOM), we image spin-polarized helical edge channels in ZrTe 5 at the nanoscale, revealing magnetic-field-induced brightening as a high-frequency electrodynamic signature of robust topological edge modes. Operating at 1.8 K and under a magnetic field of up to 5 T, we observe the emergence of edge-state polarizability at infrared frequencies that is notably resilient to the magnetic gaps that typically quench d.c. and microwave edge transport. Our results reveal a topological ‘two-lane’ spatial reorganization in which an external magnetic field induces a spin-population imbalance between counterpropagating edge modes. Favoured helical branches are confined against physical boundaries to activate a net infrared near-field contrast. This electrodynamic response scales linearly with the number of atomic layers, which confirms that individual layers in ZrTe 5 preserve their discrete quantum spin Hall identities. These findings may be useful for developing topological spintronic devices, as the magnetic infrared tunability of helical edge channels provides a pathway for low-loss nanoscale interconnects and high-speed information processing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spatial profiles of photon chemical potential in near-field thermophotovoltaic cells

Emitted photons stemming from the radiative recombination of electron–hole pairs carry chemical potential in radiative energy converters. This luminescent effect can substantially alter the local net photogeneration in near-field thermophotovoltaic cells. Several assumptions involving the luminescent effect are commonly made in modeling photovoltaic devices; in particular, the photon chemical potential is assumed to be zero or a constant prescribed by the bias voltage. The significance of photon chemical potential depends upon the emitter temperature, the semiconductor properties, and the injection level. Hence, these assumptions are questionable in near-field thermophotovoltaic devices with nanoscale separation distances between the emitter and the cell. In the present work, an iterative solver that combines fluctuational electrodynamics with the drift-diffusion model is developed to tackle the coupled photon and charge transport problem, enabling the determination of the spatial profile of photon chemical potential beyond the detailed balance approach. Here, the difference between the results obtained by allowing the photon chemical potential to vary spatially and by assuming a constant value demonstrates the limitations of the conventional approaches. This study is critically important for performance evaluation of near-field thermophotovoltaic systems with nanoscale vacuum gaps.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

On measuring stimulated photon–photon scattering using multiple ultraintense lasers

Stimulated photon–photon scattering is a predicted consequence of quantum electrodynamics that has yet to be measured directly. Measuring the cross section for stimulated photon–photon scattering is the aim of a flagship experiment for NSF OPAL, a proposed laser user facility with two, 25-PW beamlines. We present optimized experimental designs for achieving this challenging and canonical measurement. A family of experimental geometries is identified that satisfies the momentum- and energy-matching conditions for two selected laser frequency options. Numerical models predict a maximum signal exceeding 1000 scattered photons per shot at the experimental conditions envisaged at NSF OPAL. Experimental requirements on collision geometry, polarization, cotiming and copointing, background suppression, and diagnostic technologies are investigated numerically. These results confirm that a beam cotiming shorter than the pulse duration and control of the copointing on a scale smaller than the shortest laser wavelength are needed to robustly scatter photons on a per-shot basis. Finally, we assess the bounds that a successful execution of this experiment may place on the mass scale of Born–Infeld nonlinear electrodynamics beyond the standard model of physics.

Beyond the Standard Model↗
DOE OSTI2025

Spinning black hole scattering at $ \mathcal{O} $(G 3 S 2 )(G 3 S 2 ): Casimir terms, radial action and hidden symmetry

We resolve subtleties in calculating the post-Minksowskian dynamics of binary systems, as a spin expansion, from massive scattering amplitudes of fixed finite spin. In particular, the apparently ambiguous spin Casimir terms can be fully determined from the gradient of the spin-diagonal part of the amplitudes with respect to S 2 = −s(s+1)ħ 2 , using an interpolation between massive amplitudes with different spin representations. From two-loop amplitudes of spin-0 and spin-1 particles minimally coupled to gravity, we extract the spin Casimir terms in the conservative scattering angle between a spinless and a spinning black hole at $ \mathcal{O} $(G 3 S 2 ), finding agreement with known results in the literature. This completes an earlier study [Phys. Rev. Lett. 130 (2023), 021601] that calculated the non-Casimir terms from amplitudes. We also illustrate our methods using a model of spinning bodies in electrodynamics, finding agreement between scattering amplitude predictions and classical predictions in a root-Kerr electromagnetic background up to $ \mathcal{O} $(α 3 S 2 ). For both gravity and electrodynamics, the finite part of the amplitude coincides with the two-body radial action in the aligned spin limit, generalizing the amplitude-action relation beyond the spinless case. Surprisingly, the two-loop amplitude displays a hidden spin-shift symmetry in the probe limit, which was previously observed at one loop. We conjecture that the symmetry holds to all orders in the coupling constant and is a consequence of integrability of Kerr orbits in the probe limit at the first few orders in spin.

Classical Theories of Gravity↗
DOE OSTI2023

Stabilizing a strongly nonlinear structure through shaker dynamics in fixed frequency voltage control tests

Bifurcations are commonly encountered during force controlled swept and stepped sine testing of nonlinear structures, which generally leads to the so-called jump-down or jump-up phenomena between stable solutions. There are various experimental closed-loop control algorithms, such as control-based continuation and phase-locked loop, to stabilize dynamical systems through these bifurcations, but they generally rely on specialized control algorithms that are not readily available with many commercial data acquisition software packages. A recent method was developed to experimentally apply sequential continuation using the shaker voltage that can be readily deployed using commercially available software. By utilizing the stabilizing effects of electrodynamic shakers and the force dropout phenomena in fixed frequency voltage control sine tests, this approach has been demonstrated to stabilize the unstable branch of a nonlinear system with three branches, allowing for three multivalued solutions to be identified within a specific frequency bandwidth near resonance. Recent testing on a strongly nonlinear system with vibro-impact nonlinearity has revealed jumping behavior when performing sequential continuation along the voltage parameter, like the jump phenomena seen during more traditional force controlled swept and stepped sine testing. Here, this paper investigates the stabilizing effects of an electrodynamic shaker on strongly nonlinear structures in fixed frequency voltage control tests using both numerical and experimental methods. The harmonic balance method is applied to the coupled shaker-structure system with an electromechanical model to simulate the fixed voltage control tests and predict the stabilization for different parameters of the model. The simulated results are leveraged to inform the design of a set of experiments to demonstrate the stabilization characteristics on a fixture-pylon assembly with a vibro-impact nonlinearity. Through numerical simulation and experimental testing on two different strongly nonlinear systems, the various parameters that influence the stability of the coupled shaker-structure are revealed to better understand the performance of fixed frequency voltage control tests.

42 ENGINEERING↗
DOE OSTI2022

SimELIT: A Novel GUI-Based Comprehensive Ion Trajectory Simulation Software for Mass Spectrometry

Ion trajectory simulation in mass spectrometry systems from injection to detection is technically challenging but very important for better understanding the ion dynamics in instrument development. Here, in this work, we present SimELIT (Simulator of Eulerian and Lagrangian Ion Trajectories), a novel ion trajectory simulation platform. SimELIT is built upon a suite of multiphysics solvers compiled into OpenFOAM (an open-source numerical solver library particularly used for computational mechanics), with a simple web-based graphical user interface (GUI) allowing users to define the details of OpenFOAM cases and run simulations. SimELIT is a modular program and can provide extensions of physics (e.g., gas flows, electrodynamic fields) and thus enable ion trajectory simulations from the ion source to detector. The current version (SimELIT) provides two numerical solvers for ion trajectory simulations–(1) a Lagrangian particle tracker in vacuum and (2) a Eulerian ion density solver in background gas in the presence of electric fields. Here, we describe the architecture of SimELIT, including its use of Docker and the React Framework, and demonstrate the computation of ion trajectories of multiple m/z values in a static/linear voltage drop in vacuum (across a 1 m long flight tube). Further, the drift motion of ions under 1 Torr pressure conditions in a static background (N 2 ) gas through a 20 V/cm static electric field is shown. The results produced from SimELIT were compared with SIMION and theoretical estimates. In addition, we report the computation of ion trajectories in electrodynamic fields within a planar FAIMS device operating at atmospheric pressure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Entanglement-enhanced matter-wave interferometry in a high-finesse cavity

An ensemble of atoms can operate as a quantum sensor by placing atoms in a superposition of two different states. Upon measurement of the sensor, each atom is individually projected into one of the two states. Creating quantum correlations between the atoms, that is entangling them, could lead to resolutions surpassing the standard quantum limit set by projections of individual atoms. Large amounts of entanglement involving the internal degrees of freedom of laser-cooled atomic ensembles have been generated in collective cavity quantum-electrodynamics systems, in which many atoms simultaneously interact with a single optical cavity mode. Here we report a matter-wave interferometer in a cavity quantum-electrodynamics system of 700 atoms that are entangled in their external degrees of freedom. In our system, each individual atom falls freely under gravity and simultaneously traverses two paths through space while entangled with the other atoms. In this work, we demonstrate both quantum non-demolition measurements and cavity-mediated spin interactions for generating squeezed momentum states with directly observed sensitivity $3.4^{+1.1}_{–0.9}$dB and $2.5^{+0.6}_{–0.6}$dB below the standard quantum limit, respectively. We successfully inject an entangled state into a Mach–Zehnder light-pulse interferometer with directly observed sensitivity $1.7^{+0.5}_{–0.5}$dB below the standard quantum limit. The combination of particle delocalization and entanglement in our approach may influence developments of enhanced inertial sensors, searches for new physics, particles and fields, future advanced gravitational wave detectors and accessing beyond mean-field quantum many-body physics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Higher-form symmetry and chiral transport in real-time Abelian lattice gauge theory

We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport coefficients using classical Kubo formulas on the lattice and show that the properties of the simulated plasma are in complete agreement with the predictions from effective field theories. In particular, the higher-form formulation allows us to understand from hydrodynamic considerations the relaxation rate of axial charge in the chiral plasma observed in previous simulations. A key point is that the resistivity of the plasma – defined in terms of Kubo formulas for the electric field in the 1-form formulation of MHD – remains a well-defined and predictive quantity at strong electromagnetic coupling. However, the Kubo formulas used to define the conventional conductivity vanish at low frequencies due to electrodynamic fluctuations, and thus the concept of the conductivity of a gauged electric current must be interpreted with care.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Tunable plasmon-enhanced second-order optical nonlinearity in transition-metal dichalcogenide nanotriangles (Final Report for SC0008712)

The control of light-matter interaction at the nanoscale is a grand challenge that cuts across modern photonics, plasmonics, and optoelectronics. The development of simulation tools for predictive modeling of nanostructured light emitters and absorbers is critical to successfully tackling this grand challenge. Existing state-of-the-art tools are not suitable for the following reasons: a) Phenomenological models of materials, commonly employed in the full-wave solutions to Maxwell’s equations, are fit to experimental data for bulk materials and fall short when attempting to analyze nanostructures. b) Nonlinearities in optical response can arise solely from nanostructuring, and require time-dependent quantum electronic transport techniques to capture. c) Emergent materials with exotic and tunable physical properties are increasingly used, but their properties are very sensitive to the substrate, impurities, and edge termination, and require an accurate description of interband and intraband processes, as well as dissipation. d) Microscopic modeling of electronic transport usually employs simplified electrodynamics, and realistic models that couple full electronic transport with full-wave electrodynamics are needed for accurate photonics simulations. The objective of this project was to computational tools that will overcome the limitations faced by current modeling tools and provide an unprecedented level of accuracy for predictive modeling of light-matter interaction at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Kinklike structures in an arcsin real scalar dynamics

Highlights: • Kinklike analyses in a real scalar theory with an arcsin dynamic. • First-order formalism implementation and deformation procedure in an arcsin scalar dynamics. In this paper, we analyze kink-like analytical solutions in a real scalar theory with an arcsin dynamics inspired by the arcsin electrodynamics presented in Kruglov (2015). This analysis is done by means of the first-order formalism. This formalism provides a framework where the equations of motion can be simplified by preserving the linear stability of the theory. In this work, the deformation procedure is implemented with the aim of finding exact solutions in systems with generalized dynamics. Along the paper, we explore how the first-order formalism is implemented in the arcsin kinetics and how such a term influences the kink-like solutions. As a part of the result of our paper, we show that the kink-like solutions are similar to the ones obtained in the standard scalar kinetic theory. We also show that the extra parameter, that controls the non-linearities of the model, plays an essential role in the energy densities and stability potentials. These quantities vary according to this parameter. The goals here are to show how the first-order framework is implemented in this arcsin scenario and to present the analytical kink-like solutions that can be found by means of the first-order framework and deformation method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quasinormal modes for non-minimally coupled scalar fields in regular black hole spacetimes: Grey-body factors, area spectrum and shadow radius

Black hole perturbation theory is a useful approach to study interactions between black holes and fundamental fields. A particular class of black hole solutions arising out of modification of Einstein’s general theory of relativity are regular black holes (RBHs) which can be constructed using a nonlinear electrodynamic Lagrangian. Because of their importance, we are interested in studying the behavior of three kinds of such RBHs under perturbations generated by an external field. Indeed, we investigate the quasinormal modes (QNMs) of a massive scalar field propagating near the RBHs which is non-minimally coupled to the Ricci scalar-tensor of background geometry. We will attempt to find the low-lying quasinormal frequencies of the perturbations by using WKB approximation. We shall also study the relationship between the QNMs and some characteristic properties of black holes such as grey-body factors, area quantization, and shadow radius.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Basis light-front quantization approach to photon

We solve for the light-front wave functions (LFWFs) of the physical photon from the eigenvectors of the light-front quantum electrodynamics (QED) Hamiltonian with the aim to determine its bare photon and electron-positron Fock components. We then employ the resulting LFWFs to compute the transverse momentum dependent parton distributions (TMDs) and the generalized parton distributions (GPDs) at zero skewness of the photon. The TMDs are found to be in excellent agreement with the lowest-order perturbative results calculated using the electron-positron quantum fluctuation of the photon. The GPDs are also consistent with the perturbative calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Pushing the limits of the periodic table — A review on atomic relativistic electronic structure theory and calculations for the superheavy elements

We review the progress in atomic structure theory with a focus on superheavy elements and their predicted ground state configurations important for an element’s placement in the periodic table. To understand the electronic structure and correlations in the regime of large atomic numbers, it is essential to correctly solve the Dirac equation in strong Coulomb fields, and to take into account quantum electrodynamic effects. We specifically focus on the fundamental difficulties encountered when dealing with the many-particle Dirac equation. We further discuss the possibility for future many-electron atomic structure calculations going beyond the critical nuclear charge $Z_{crit}≈170$, where levels such as the $1s$ shell dive into the negative energy continuum ($E_{nκ} < –m_{e}c^2$). The nature of the resulting Gamow states within a rigged Hilbert space formalism is highlighted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A Bayesian framework to investigate radiation reaction in strong fields

Recent experiments aiming to measure phenomena predicted by strong-field quantum electrodynamics (SFQED) have done so by colliding relativistic electron beams and high-power lasers. In such experiments, measurements of collision parameters are not always feasible. However, precise knowledge of these parameters is required to accurately test SFQED. Here, we present a novel Bayesian inference procedure that infers collision parameters that could not be measured on-shot. This procedure is applicable to all-optical non-linear Compton scattering experiments investigating radiation reaction. The framework allows multiple diagnostics to be combined self-consistently and facilitates the inclusion of known information pertaining to the collision parameters. Using this Bayesian analysis, the relative validity of the classical, quantum-continuous and quantum-stochastic models of radiation reaction was compared for several test cases, which demonstrates the accuracy and model selection capability of the framework and highlight its robustness if the experimental values of fixed parameters differ from their values in the models.

47 OTHER INSTRUMENTATION↗