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At least 631 records · Page 35
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DOE OSTI2021

Rotational pumping revisited

This paper considers a pure electron plasma, with a small admixture of negative ions, confined in a Penning–Malmberg trap. When a diocotron mode is excited on the plasma, the end sheaths of the plasma are azimuthally distorted. During reflection at a distorted end sheath, an ion steps off of the surface characterizing the drift motion in the plasma interior, and this step produces transport. The diocotron mode transfers canonical angular momentum to the ions, and in response damps. These transport mechanism and associated damping are called rotational pumping. It is particularly strong when the axial bounce motion and the rotational drift motion, in the rotating frame of the mode, satisfy a resonance condition. This paper calculates the transport flux of ions and the associated damping rate of the mode in the resonant regime. Previous papers have discussed the theory and the experimental observation of rotational pumping for the special case of a diocotron mode with azimuthal wave number l = 1, and this paper extends the theory to modes with l≠1, which may sound like a trivial extension, but in fact is not.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electron spin coherence on a solid neon surface

We report a single electron floating on the surface of a condensed noble-gas liquid or solid can act as a spin qubit with ultralong coherence time, thanks to the extraordinary purity of such systems. Previous studies suggest that the electron spin coherence time on a superfluid helium (He) surface can exceed 100 s. In this paper, we present theoretical studies of the electron spin coherence on a solid neon (Ne) surface, motivated by our recent experimental realization of single-electron charge qubit on solid Ne. The major spin decoherence mechanisms investigated include the fluctuating Ne diamagnetic susceptibility due to thermal phonons, the fluctuating thermal current in normal metal electrodes, and the quasi-statically fluctuating nuclear spins of the 21 Ne ensemble. We find that at a typical experimental temperature about 10 mK in a fully superconducting device, the electron spin decoherence is dominated by the third mechanism via electron–nuclear spin–spin interaction. For natural Ne with 2700 ppm abundance of 21 Ne, the estimated inhomogeneous dephasing time ${T}_{2}^{*}$ is around 0.16 ms, already better than most semiconductor quantum-dot spin qubits. For commercially available, isotopically purified Ne with 1 ppm of 21 Ne, ${T}_{2}^{*}$ can be 0.43 s. Under the application of Hahn echoes, the coherence time T 2 can be improved to 30 ms for natural Ne and 81 s for purified Ne. Therefore, the single-electron spin qubits on solid Ne can serve as promising new spin qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Solid-State Lighting Using Side-by-Side White Phosphorescent Organic Light-Emitting Diodes

White organic light-emitting diodes (WOLEDs) have become increasingly popular for use in solid-state illumination, where diffuse, large area light sources that achieve a high color rendering index and luminous power efficiency are desirable. Color-tunable emission, where the light source combines emission from multiple, separately addressed color elements, is conveniently provided by WOLEDs for the purpose of adapting the lighting source to a particular illumination requirement. In this work, we demonstrate a method for side-by-side positioning of monochromatic blue and yellow phosphorescent OLED stripes that are combined to create tunable white light, using a high resolution mechanical peel-off patterning method. We achieve a peak luminous power efficiency of 17.1 ± 0.3 lm W –1 and an external quantum efficiency of 11.8 ± 0.2% and demonstrate color tunability of the 1960 Commission Internationale d’Eclairage chromaticity coordinates from (u,v) = (0.33,0.36) to (0.12,0.32). This corresponds to a tuning rnge of the color rendering index from 74 ± 1 to 86 ± 1 and the correlated color temperature from 2000 to 8000 ± 500 K. Here, due to the nondestructive nature of the peel-off technique, patterned devices exhibit a lifetime comparable to conventional, shadow mask-patterned devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Reactive force fields for aqueous and interfacial magnesium carbonate formation

Here we develop Mg/C/O/H ReaxFF parameter sets for two environments: an aqueous force field for magnesium ions in solution and an interfacial force field for minerals and mineral–water interfaces. Since magnesium is highly ionic, we choose to fix the magnesium charge and model its interaction with C/O/H through Coulomb, Lennard-Jones, and Buckingham potentials. We parameterize the forcefields against several crystal structures, including brucite, magnesite, magnesia, magnesium hydride, and magnesium carbide, as well as Mg 2+ water binding energies for the aqueous forcefield. Then, we test the forcefield for other magnesium-containing crystals, solvent separated and contact ion-pairs and single-molecule/multilayer water adsorption energies on mineral surfaces. We also apply the forcefield to the forsterite–water and brucite–water interface that contains a bicarbonate ion. We observe that a long-range proton transfer mechanism deprotonates the bicarbonate ion to carbonate at the interface. Free energy calculations show that carbonate can attach to the magnesium surface with an energy barrier of about 0.22 eV, consistent with the free energy required for aqueous Mg–CO 3 ion pairing. Also, the diffusion constant of the hydroxide ions in the water layers formed on the forsterite surface are shown to be anisotropic and heterogeneous. These findings can help explain the experimentally observed fast nucleation and growth of magnesite at low temperature at the mineral–water–CO 2 interface in water-poor conditions.

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

Analysis of scale-dependent kinetic and potential energy in sheared, stably stratified turbulence

Budgets of turbulent kinetic energy (TKE) and turbulent potential energy (TPE) at different scales $\ell$ in sheared, stably stratified turbulence are analysed using a filtering approach. Competing effects in the flow are considered, along with the physical mechanisms governing the energy fluxes between scales, and the budgets are used to analyse data from direct numerical simulation at buoyancy Reynolds number $Re_b=O(100)$ . The mean TKE exceeds the TPE by an order of magnitude at the large scales, with the difference reducing as $\ell$ is decreased. At larger scales, buoyancy is never observed to be positive, with buoyancy always converting TKE to TPE. As $\ell$ is decreased, the probability of locally convecting regions increases, though it remains small at scales down to the Ozmidov scale. The TKE and TPE fluxes between scales are both downscale on average, and their instantaneous values are correlated positively, but not strongly so, and this occurs due to the different physical mechanisms that govern these fluxes. Moreover, the contributions to these fluxes arising from the sub-grid fields are shown to be significant, in addition to the filtered scale contributions associated with the processes of strain self-amplification, vortex stretching and density gradient amplification. Probability density functions (PDFs) of the $Q,R$ invariants of the filtered velocity gradient are considered and show that as $\ell$ increases, the sheared-drop shape of the PDF becomes less pronounced and the PDF becomes more symmetric about $R=0$ .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Sub-diffractional cavity modes of terahertz hyperbolic phonon polaritons in tin oxide

Abstract Hyperbolic phonon polaritons have recently attracted considerable attention in nanophotonics mostly due to their intrinsic strong electromagnetic field confinement, ultraslow polariton group velocities, and long lifetimes. Here we introduce tin oxide (SnO 2 ) nanobelts as a photonic platform for the transport of surface and volume phonon polaritons in the mid- to far-infrared frequency range. This report brings a comprehensive description of the polaritonic properties of SnO 2 as a nanometer-sized dielectric and also as an engineered material in the form of a waveguide. By combining accelerator-based IR-THz sources (synchrotron and free-electron laser) with s-SNOM, we employed nanoscale far-infrared hyper-spectral-imaging to uncover a Fabry–Perot cavity mechanism in SnO 2 nanobelts via direct detection of phonon-polariton standing waves. Our experimental findings are accurately supported by notable convergence between theory and numerical simulations. Thus, the SnO 2 is confirmed as a natural hyperbolic material with unique photonic properties essential for future applications involving subdiffractional light traffic and detection in the far-infrared range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Equivalence of a harmonic oscillator to a free particle and Eisenhart lift

Highlights: • Equivalence of a harmonic oscillator to a free particle is considered. • The Eisenhart lift is applied to most general harmonic and linear potentials. • In geometric language, equivalence is the result of the conformal flatness of the Eisenhart metric. It is widely known in quantum mechanics that solutions of the Schrödinger equation (SE) for a linear potential are in one-to-one correspondence with the solutions of the free SE. The physical reason for this correspondence is Einstein’s principle of equivalence. What is usually not so widely known is that solutions of the Schrödinger equation with harmonic potential can also be mapped to the solutions of the free Schrödinger equation. The physical understanding of this equivalence is not known as precisely as in the case of the equivalence principle. We present a geometric picture that will link both of the above equivalences with one constraint on the Eisenhart metric.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Breaking a dative bond with mechanical forces

Bond breaking and forming are essential components of chemical reactions. Recently, the structure and formation of covalent bonds in single molecules have been studied by non-contact atomic force microscopy (AFM). Here, we report the details of a single dative bond breaking process using non-contact AFM. The dative bond between carbon monoxide and ferrous phthalocyanine was ruptured via mechanical forces applied by atomic force microscope tips; the process was quantitatively measured and characterized both experimentally and via quantum-based simulations. Our results show that the bond can be ruptured either by applying an attractive force of ~150 pN or by a repulsive force of ~220 pN with a significant contribution of shear forces, accompanied by changes of the spin state of the system. Our combined experimental and computational studies provide a deeper understanding of the chemical bond breaking process.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rapidly descending dark energy and the end of cosmic expansion

Significance Although the universe is expanding at an accelerating rate today, this paper presents a simple mechanism by which a dynamical form of dark energy (known as quintessence) could cause the acceleration to come to end and smoothly transition from expansion to a phase of slow contraction. That raises questions, How soon could this transition occur? And at what point would it be detectable? The conclusions are that the transition could be surprisingly soon, maybe less than 100 million y from now, and yet, for reasons described in the main text, it is not yet detectable today. The scenario is not far-fetched. In fact, it fits naturally with recent theories of cyclic cosmology and conjectures about quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Importance of Superstructure in Stabilizing Oxygen Redox in P3‐Na 0.67 Li 0.2 Mn 0.8 O 2

Abstract Activation of oxygen redox represents a promising strategy to enhance the energy density of positive electrode materials in both lithium and sodium‐ion batteries. However, the large voltage hysteresis associated with oxidation of oxygen anions during the first charge represents a significant challenge. Here, P3‐type Na 0.67 Li 0.2 Mn 0.8 O 2 is reinvestigated and a ribbon superlattice is identified for the first time in P3‐type materials. The ribbon superstructure is maintained over cycling with very minor unit cell volume changes in the bulk while Li ions migrate reversibly between the transition metal and Na layers at the atomic scale. In addition, a range of spectroscopic techniques reveal that a strongly hybridized Mn 3d–O 2p favors ligand‐to‐metal charge transfer, also described as a reductive coupling mechanism, to stabilize reversible oxygen redox. By preparing materials under three different synthetic conditions, the degree of ordering between Li and Mn is varied. The sample with the maximum cation ordering delivers the largest capacity regardless of the voltage windows applied. These findings highlight the importance of cationic ordering in the transition metal layers, which can be tuned by synthetic control to enhance anionic redox and hence energy density in rechargeable batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental observations of exploding bridgewire detonator function

Exploding bridgewire detonators are an industry standard technology used for over 75 years and valued for their precise timing and safety characteristics. Despite widespread use, their functional mechanism remains controversial with both shock and non-shock mechanisms attributed. In this work, we re-examine bridgewire detonator function with a suite of modern diagnostics and compare these observations with the existing literature. Traditional detonator observations consisted of voltage applied to the bridgewire and time dependent current, integral response measurements such as case motion and more recently Schlieren imaging of the detonator surface. In this work, we add visible light emission, X-ray transmission, proton radiography, and temperature measurements during detonator function in addition to voltage, current, and function times. The addition of in-situ observations of light emission, temperature, and density gives us new insight into the mechanisms of explosive bridgewire detonator function. We see a distinct separation in time, location, symmetry, and velocity of bridgewire output and detonation onset. During the time between bridgewire burst and the initiation of detonation, we observe a temperature ramp in the input pellet. In this paper, we present the suite of measurements and comparisons with the literature on integral response measurements.

42 ENGINEERING↗
DOE OSTI2025

Ergodic Lagrangian dynamics in a superhero universe

We present a fictional scenario that, while undeniably whimsical, provides the foundation for a unique exercise in extended problem solving, physics analysis, and quantitative model development. Starting with the foundational premise of the Wild Cards shared-world superhero universe, we demonstrate how a variety of concepts appropriate to the advanced undergraduate level—ergodicity, functional analysis, Lagrangian mechanics, and the ever-important simplifying approximation—can be combined into a rich, coherent mathematical model. The goal of this case study is to develop a useful pedagogical exercise in exploring an open-ended research question that presents, at first glance, no clear path forward. Being both eclectic and lengthy, this exercise offers a unique way for students to apply their core physics and mathematics education. It is perhaps best used within a senior honors seminar or within a brief (e.g., January term) elective class.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

An exact inversion method for extracting orientation ordering by small-angle scattering

Here, we outline a nonparametric inversion strategy for determining the orientation distribution function (ODF) of sheared interacting rods using small-angle scattering techniques. With the presence of direct inter-rod interaction and fluid mechanical forces, the scattering spectra are no longer characterized by the azimuthal symmetry in the coordinates defined by the principal directions of simple shear conditions, which severely compounds the reconstruction of ODFs based on currently available methods developed for dilute systems. Using a real spherical harmonic expansion scheme, the real-space ODFs are uniquely determined from the anisotropic scattering spectra and their numerical accuracy is verified computationally. Our method can be generalized to extract ODFs of uniaxially anisotropic objects under different flow conditions in a properly transformed reference frame with suitable basis vectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Microchemomechanical devices using DNA hybridization

Significance With simple DNA origami lever arms arranged in hinges and accordion structures, we amplify the nanometer displacements from DNA hairpin zippers to 4-μm motion, easily observable and quantified in real space and real time with conventional optical microscopy. Mechanically pulling a bead tethered on the accordion end, we measure high-energy recovery and retraction speeds up to 50 μm/s. On longer time scales, we have also opened and closed the hinges with light and heat. DNA nanotechnology, and particularly DNA origami, combined with colloids and emulsions can provide powerful architectures. The present study is a step toward activating such colloidal/cellular scale devices using DNA as a power source/fuel. We envision artificial active flagella, cilia, micropumps, and other cellular scale devices.

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

Computational projects with the Landau–Zener problem in the quantum mechanics classroom

The Landau–Zener problem, where a minimum energy separation is passed with constant rate in a two-state quantum-mechanical system, is an excellent model quantum system for a computational project. It requires a low-level computational effort, but has a number of complex numerical and algorithmic issues that can be resolved through dedicated work. It can be used to teach computational concepts, such as accuracy, discretization, and extrapolation, and it reinforces quantum concepts of time-evolution via a time-ordered product and of extrapolation to infinite time via time-dependent perturbation theory. Additionally, we discuss the concept of compression algorithms, which are employed in many advanced quantum computing strategies, and easy to illustrate with the Landau–Zener problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Deep Learning Coordinate-Free Quantum Chemistry

Computing quantum chemical properties of small molecules and polymers can provide insights valuable to physicists, chemists and biologists when designing new materials, catalysts, biological probes and drugs. Deep learning can compute quantum chemical properties accurately in a fraction of the time required by commonly used methods such as density functional theory (DFT). However, many of these deep learning architectures require energy minimized molecular geometries as input, which is also computationally expensive, and decreasing the reproducibility and throughput of these methods. In this study, we demonstrate that accurate quantum chemical computations can be performed without optimized geometries by operating in the coordinate-free domain using deep learning on graph encodings. Furthermore, we also find that the choice of graph-encoding architecture substantially affects the performance of these methods. The Wave architecture outperforms graph convolution architectures, particularly on complex molecules. Furthermore, the structures of these graph encoding architectures provide an opportunity to probe an important, outstanding question in quantum mechanics: What types of quantum chemical properties can be represented by local-variable models? We find that Wave, a local-variable model, is more accurately calculates quantum chemical properties. Graph convolutional architectures require global variables, and are not as effective as as Wave. We anticipate that coordinate-free, deep-learning models of quantum chemistry will become valuable tools in chemistry and biology, enabling researchers to rapidly screen chemical databases or identify new molecules using automated, de-novo design algorithms.

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

Ultrafast kinetics of the antiferromagnetic-ferromagnetic phase transition in FeRh

Understanding how fast short-range interactions build up long-range order is one of the most intriguing topics in condensed matter physics. FeRh is a test specimen for studying this problem in magnetism, where the microscopic spin-spin exchange interaction is ultimately responsible for either ferro- or antiferromagnetic macroscopic order. Femtosecond laser excitation can induce ferromagnetism in antiferromagnetic FeRh, but the mechanism and dynamics of this transition are topics of intense debates. Employing double-pump THz emission spectroscopy has enabled us to dramatically increase the temporal detection window of THz emission probes of transient states without sacrificing any loss of resolution or sensitivity. It allows us to study the kinetics of emergent ferromagnetism from the femtosecond up to the nanosecond timescales in FeRh/Pt bilayers. Our results strongly suggest a latency period between the initial pump-excitation and the emission of THz radiation by ferromagnetic nuclei.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Active and tunable nanophotonic metamaterials

Abstract Metamaterials enable subwavelength tailoring of light–matter interactions, driving fundamental discoveries which fuel novel applications in areas ranging from compressed sensing to quantum engineering. Importantly, the metallic and dielectric resonators from which static metamaterials are comprised present an open architecture amenable to materials integration. Thus, incorporating responsive materials such as semiconductors, liquid crystals, phase-change materials, or quantum materials (e.g., superconductors, 2D materials, etc.) imbue metamaterials with dynamic properties, facilitating the development of active and tunable devices harboring enhanced or even entirely novel electromagnetic functionality. Ultimately, active control derives from the ability to craft the local electromagnetic fields; accomplished using a host of external stimuli to modify the electronic or optical properties of the responsive materials embedded into the active regions of the subwavelength resonators. We provide a broad overview of this frontier area of metamaterials research, introducing fundamental concepts and presenting control strategies that include electronic, optical, mechanical, thermal, and magnetic stimuli. The examples presented range from microwave to visible wavelengths, utilizing a wide range of materials to realize spatial light modulators, effective nonlinear media, on-demand optics, and polarimetric imaging as but a few examples. Often, active and tunable nanophotonic metamaterials yield an emergent electromagnetic response that is more than the sum of the parts, providing reconfigurable or real-time control of the amplitude, phase, wavevector, polarization, and frequency of light. The examples to date are impressive, setting the stage for future advances that are likely to impact holography, beyond 5G communications, imaging, and quantum sensing and transduction.

36 MATERIALS SCIENCE↗