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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Theory for anomalous terahertz emission in striped cuprate superconductors

Recent experiments in the doped cuprates La 2−𝑥 ⁢Ba 𝑥⁢ CuO 4 have revealed the emission of anomalous terahertz radiation after impulsive optical excitation. Here, we theoretically investigate the nonlinear electrodynamics of such striped superconductors and explore the origin of the observed radiation. We argue that photoexcitation is converted into a photocurrent by a second-order optical nonlinearity, which is activated by the breaking of inversion symmetry in certain stripe configurations. We point out the importance of including umklapp photocurrents modulated at the stripe periodicity itself, which impulsively drive surface Josephson plasmons and lead to a resonant structure of outgoing radiation, consistent with the experiments. We speculate on the utility of the proposed mechanism in the context of generating tunable terahertz radiation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum and Classical Ergotropy from Relative Entropies

The quantum ergotropy quantifies the maximal amount of work that can be extracted from a quantum state without changing its entropy. Given that the ergotropy can be expressed as the difference of quantum and classical relative entropies of the quantum state with respect to the thermal state, we define the classical ergotropy, which quantifies how much work can be extracted from distributions that are inhomogeneous on the energy surfaces. A unified approach to treat both quantum as well as classical scenarios is provided by geometric quantum mechanics, for which we define the geometric relative entropy. The analysis is concluded with an application of the conceptual insight to conditional thermal states, and the correspondingly tightened maximum work theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

BMS symmetry via AdS/CFT

With a view to understanding extended-BMS symmetries in the framework of the AdS 4 /CFT 3 correspondence, asymptotically AdS geometries are constructed with null impulsive shockwaves involving a discontinuity in superrotation parameters. The holographic dual is proposed to be a two-dimensional Euclidean defect conformal field localized on a particular timeslice in a three-dimensional conformal field theory on de Sitter spacetime. The defect conformal field theory generates a natural action of the Virasoro algebra. The large radius of curvature limit ℓ → ∞ yields spacetimes with nontrivial extended-BMS charges corresponding to a single set of Virasoro charges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Growth of accretion driven scalar hair around Kerr black holes

We report that Scalar fields around compact objects are of interest for scalar-tensor theories of gravity and dark matter models consisting of a massive scalar, e.g., axions. We study the behavior of a scalar field around a Kerr black hole with nontrivial asymptotic boundary conditions - both nonzero density and nonzero angular momentum. Starting from an initial radially homogeneous configuration, a scalar cloud is accreted, which asymptotes to known stationary configurations over time. We study the cloud growth for different parameters including black hole spin, scalar field mass, and the scalar field density and angular momentum far from the black hole. We characterize the transient growth of the mass and angular momentum in the cloud, and the spatial profile of the scalar around the black hole, and relate the results of fully nonlinear simulations to an analytic perturbative expansion. We also highlight the potential for these accreted clouds to create monochromatic gravitational wave signals - similar to the signals from superradiant clouds, although significantly weaker in amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches

Dislocation motion and interactions determine mechanical properties in body-centered cubic (bcc) metallic materials. However, studying mechanisms for the screw dislocation interaction is fundamentally challenging since many underlying processes involve mesotimescales and atomistic resolution, currently inaccessible by either experimental techniques or continuum theoretical methods. Here, in this paper, we develop a computational capability based on self-evolving atomistic kinetic Monte Carlo (SEAKMC) to sample the critical events and saddle point energies related to screw dislocations and their junctions. The method is first validated by calculating the stress dependence of Peierls barriers and formation energies of kink pairs and cross-slip kink pairs on a single screw dislocation in bcc iron. Then the method is applied to a binary junction of a pair of intersecting screw dislocations, the structure of which is crucial for low-temperature plastic deformation. We identify three important mechanisms: coplanar cross-slipping, jog-pinning, and a previously unknown unzipping mechanism during the evolution of the binary junction. The mechanisms are then further validated using classical molecular dynamics simulations. The computational capability developed in this paper provides an effective tool to evaluate screw dislocation related thermally activated events in complex stress conditions. The mechanisms discovered in this paper provide critical insights into temperature dependence of the anomalous slip, a breakdown of the Schmidt law, during the plastic deformation in bcc iron and can be generalized to other bcc metals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On “incorrectnes” of the rate equation for photon density of semiconductor lasers

The authors of works [1, 2] published in Quantum Electronics assert that the rate equation for photon density with a term taking into account the contribution of spontaneous emission to the laser mode is erroneous (i.e., the spontaneous term should be excluded from consideration) and criticise works [3, 4]. In the present work, we analyse previously published papers and show that the necessity of taking into account the contribution of spontaneous emission to the laser mode follows from the quantum-mechanical rate equation for semiconductor lasers. The results obtained in [1, 2] are analysed. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS 2 from time-dependent GW approach

Time-resolved, angle-resolved photoemission spectroscopy (TR-ARPES) is a one-particle spectroscopic technique that can probe excitons (two-particle excitations) in momentum space. We present an ab initio, time-domain GW approach to TR-ARPES and apply it to monolayer MoS 2 . We show that photoexcited excitons may be measured and quantified as satellite bands and lead to the renormalization of the quasiparticle bands. These features are explained in terms of an exciton-Floquet phenomenon induced by an exciton time–dependent bosonic field, which are orders of magnitude stronger than those of laser field–induced Floquet bands in low-dimensional semiconductors. Our findings imply a way to engineer Floquet matter through the coherent oscillation of excitons and open the new door for mechanisms for band structure engineering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

14 MeV DT Neutron Test Facility at the Sandia Ion Beam Laboratory

A recently completed LDRD project has provided a new facility at Sandia for testing effects of energetic neutrons on electronic components. 14 MeV neutrons are produced with a deuterium ion beam onto a thin-film tritide target. The goal of the project was to increase the neutron fluence to levels needed for radiation effects testing and qualification. This goal was achieved through two technical advances. First, a new multi-layer target concept was developed to reduce the rate of tritium loss from the target by isotope exchange, thereby reducing tritium usage and increasing target lifetime. The second advance was the construction of a new test chamber designed to maximize neutron flux at test locations. Together, these increased the available neutron fluence by several orders of magnitude. This new capability is being used in tests for Sandia nuclear weapon programs, evaluation of commercial parts such as highly-scaled CMOS SRAM lCs, and tests of new devices under development at Sandia such as lll-V HBTs, gallium nitride high-voltage diodes, and for fundamental studies of physical mechanisms of device failure.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The probabilistic origin of Bell's inequality

The concept of local realism entails certain restrictions concerning the possible occurrence of correlated events. Although these restrictions are inherent in classical physics they have never been noticed until Bell showed in 1964 that general correlations in quantum mechanics can not be interpreted in a classical way. We demonstrate how a local realistic way of thinking about measurement results necessarily leads to limitations with regard to the possible appearance of correlated events. These limitations, which are equivalent to Bell's inequality can be easily formulated as an immediate consequence of our discussion.

Krenn, Guenther↗
DOE OSTI2020

Reinterpreting π-stacking

The nature of π–π interactions has long been debated. The term “π-stacking” is considered by some to be a misnomer, in part because overlapping π-electron densities are thought to incur steric repulsion, and the physical origins of the widely-encountered “slip-stacked” motif have variously been attributed to either sterics or electrostatics, in competition with dispersion. Here, we use quantum-mechanical energy decomposition analysis to investigate π–π interactions in supramolecular complexes of polycyclic aromatic hydrocarbons, ranging in size up to realistic models of graphene, and for comparison we perform the same analysis on stacked complexes of polycyclic saturated hydrocarbons, which are cyclohexane-based analogues of graphane. Our results help to explain the short-range structure of liquid hydrocarbons that is inferred from neutron scattering, trends in melting-point data, the interlayer separation of graphene sheets, and finally band gaps and observation of molecular plasmons in graphene nanoribbons. Analysis of intermolecular forces demonstrates that aromatic π–π interactions constitute a unique and fundamentally quantum-mechanical form of non-bonded interaction. Not only do stacked π–π architectures enhance dispersion, but quadrupolar electrostatic interactions that may be repulsive at long range are rendered attractive at the intermolecular distances that characterize π-stacking, as a result of charge penetration effects. The planar geometries of aromatic sp 2 carbon networks lead to attractive interactions that are “served up on a molecular pizza peel”, and adoption of slip-stacked geometries minimizes steric (rather than electrostatic) repulsion. The slip-stacked motif therefore emerges not as a defect induced by electrostatic repulsion but rather as a natural outcome of a conformational landscape that is dominated by van der Waals interactions (dispersion plus Pauli repulsion), and is therefore fundamentally quantum-mechanical in its origins. This reinterpretation of the forces responsible for π-stacking has important implications for the manner in which non-bonded interactions are modeled using classical force fields, and for rationalizing the prevalence of the slip-stacked π–π motif in protein crystal structures.

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

Theoretical Study of the Single Electron Optical Stochastic Cooling Experiment at the IOTA Facility (Final Technical Report)

The objectives of this proposal were to explore fundamental aspects of radiation from individual and small groups of electrons in the optical stochastic cooling experiment conducted at Fermi National Laboratory's IOTA facility. Professor Swapan Chattopadhyay collaborated directly with the IOTA team on their initial experimental endeavors. Concurrently, a team from Berkeley, including Prof. Wurtele, Dr. Charman, and Dr. Greggory Penn from LBNL, and Prof. Chattapadhyay, pursued a theoretical exploration to identify potential subsequent experiments for IOTA. A wide range of possible experiments were considered, but they do not allow for tests for new quantum mechanical phenomena at the precision level of the current IOTA apparatus. However, the experimentally observed optical stochastic cooling of a single electron in IOTA validated the relevance of the classical electromagnetic field nature of the continuous electron-radiation interaction (as opposed to discrete instantaneous photon emissions and associated 'classical particle trajectory jumps') responsible for cooling and pointed towards innovative methods of experimental techniques to measure 'turn-by-turn' field correlations. Such measurements have the promise of bridging the transition from classical fields building up to discrete quantum transitions and enhance proper theoretical understanding.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum chaos and unitary black hole evaporation

The formation and evaporation of small AdS black holes in a theory with a holographic dual is governed by the usual rules of quantum mechanics. The eigenstate thermalization hypothesis explains the validity of semiclassical gravity for local bulk observables and can be used to quantify the magnitude of quantum corrections to the semi-classical approximation. The holographic dual produces a basis of black hole states with finite energy width, and observables that are smooth functions on the classical phase space will self-average over a large number of energy eigenstates, exponential in the Bekenstein-Hawking entropyS, leading to results that are consistent with semiclassical gravity up to small corrections of order e –S/2 . As expected, the semiclassical description breaks down for transition amplitudes that reflect the unitary evolution of the holographic theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Zn 2+ -mediated catalysis for fast-charging aqueous Zn-ion batteries

Rechargeable aqueous zinc-ion batteries (AZIBs), renowned for their safety, high energy density and rapid charging, are prime choices for grid-scale energy storage. Historically, ion-shuttling models centring on ion-migration behaviour have dominated explanations for charge/discharge processes in aqueous batteries, like classical ion insertion/extraction and pseudocapacitance mechanisms. However, these models struggle to account for the exceptional performance of AZIBs compared to other aqueous metal-ion batteries. Here, in this study, we present a catalysis model elucidating the Zn 2+ anomaly in aqueous batteries, explaining it through the concept of adsorption in catalysis. Such behaviour can serve the charge/discharge role, predominantly dictated by solvated metal cations and cathode materials. First-principles calculations suggest optimal adsorption/desorption behaviour (water dissociation process) with the Zn 2+ -vanadium nitride (VN) combination. Experimentally, AZIBs implementing VN cathodes demonstrate fast-charging kinetics, showing a capacity of 577.1 mAh g -1 at a current density of 300,000 mA g -1 . The grasp of catalysis steps within AZIBs can drive solutions beyond state-of-the-art fast-charging batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Nanoscale observations of Fe(ii)-induced ferrihydrite transformation

Because of its sorption properties, transformation of the nanomineral ferrihydrite (Fh) into more stable lepidocrocite (Lp) or goethite (Gt) has important impacts on the fate of metals, nutrients, and contaminants in soils/sediments. Although it is well known that the transformation rate is greatly accelerated under suboxic conditions by aqueous Fe(II), the enabling mass transfer process remains an ongoing debate among various mechanisms including dissolution/reprecipitation, solid-state recrystallization, and particle-mediated growth. In this paper, using electron microscopy, we examine the mineralogical evolution of 2-line Fh to Lp/Gt catalyzed by Fe(II) under strict anoxic conditions, including evaluation of Cl–SO 4 –HCO 3 anion effects. Emergence of Lp/Gt crystallites at the nanoscale was observed at ~20 min of reaction, earlier than previously reported. Lp is the first phase to nucleate in Cl-rich solutions without HCO 3 – ; whereas Lp and Gt concomitantly nucleate in SO 4 2– -rich solutions, and also when co-solute HCO 3 – is added. Lp crystallites nucleate as quasi-2D nanosheets one-unit-cell thick that contour the Fh surface; in contrast, rod-shaped (in Cl/SO 4 ) or acicular needle-shaped (in HCO 3 ) Gt crystals nucleate and grow radially outward from the Fh aggregates. Stages of transformation monitored by in situ μ-XRD coupled with aqueous Fe(II) uptake/release measurements are correlated with a short initial sorption stage followed by the onset of Lp/Gt growth that then progresses to Lp loss in favor of Gt. Microscopy data overwhelmingly support dissolution/reprecipitation as the underlying mechanism, including direct evidence for classical ion-by-ion Lp/Gt growth and Lp dissolution. The collective findings imply that the iron mass transfer through solution to distal Lp/Gt growth fronts is a critical enabling process facilitating rapid transformation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Enhancement of mid-/high-Z impurity transport by continuous Li-granule dropping in a stellarator plasma

An enhancement of core impurity transport is observed in high-density plasmas of the stellarator large helical device, heated by neutral beam injection, when continuous lithium (Li) granule dropping is performed. In the reported experiments, in which the tracer-encapsulated solid pellet is employed to inject trace amounts of titanium (Ti) and molybdenum (Mo) into the plasma core, confinement times for these impurities are seen to reduce significantly when Li dropping is applied, this reduction being more notable for Mo. To gain some initial insight into these observations, simulations are performed using the drift-kinetic transport code SFINCS for the Mo case. These simulations indicate that, while neoclassical transport prevails for the main plasma components (electrons, majority ions, and low-Z impurities), the classical contribution appears dominant for transporting Mo impurities. In summary, this work reports the first experimental observation of the degradation of mid-Z and high-Z impurity confinement induced by the continuous dropping of Li granules into a high-density stellarator plasma. In the case of the Mo impurity, simulations suggest that classical transport is the key mechanism underlying the enhanced impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

An attempt to simulate laser-induced all-optical spin switching in a crystalline ferrimagnet

Interest in all-optical spin switching (AOS) is growing rapidly. The recent discovery of AOS in Mn 2 RuGa provides a much needed clean case of crystalline ferrimagnets for theoretical simulations. Here, we attempt to simulate it using the state-of-the-art first-principles method combined with the Heisenberg exchange model. We first compute the spin moments at two inequivalent manganese sites and then feed them into our model Hamiltonian. We employ an ultrafast laser pulse to switch the spins. We find that there is a similar optimal laser field amplitude to switch spins. However, we find that the exchange interaction has a significant effect on the system switchability. Weakening the exchange interaction could make the system unswitchable. This provides a crucial insight into the switching mechanism in ferrimagnets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mesoscale structural gradients in human tooth enamel

The outstanding mechanical and chemical properties of dental enamel emerge from its complex hierarchical architecture. An accurate, detailed multiscale model of the structure and composition of enamel is important for understanding lesion formation in tooth decay (dental caries), enamel development (amelogenesis) and associated pathologies (e.g., amelogenesis imperfecta or molar hypomineralization), and minimally invasive dentistry. Although features at length scales smaller than 100 nm (individual crystallites) and greater than 50 µm (multiple rods) are well understood, competing field of view and sampling considerations have hindered exploration of mesoscale features, i.e., at the level of single enamel rods and the interrod enamel (1 to 10 µm). Here, we combine synchrotron X-ray diffraction at submicrometer resolution, analysis of crystallite orientation distribution, and unsupervised machine learning to show that crystallographic parameters differ between rod head and rod tail/interrod enamel. This variation strongly suggests that crystallites in different microarchitectural domains also differ in their composition. Thus, we use a dilute linear model to predict the concentrations of minority ions in hydroxylapatite (Mg 2+ and CO 3 2- /Na + ) that plausibly explain the observed lattice parameter variations. While differences within samples are highly significant and of similar magnitude, absolute values and the sign of the effect for some crystallographic parameters show interindividual variation that warrants further investigation. In conclusion, by revealing additional complexity at the rod/interrod level of human enamel and leaving open the possibility of modulation across larger length scales, these results inform future investigations into mechanisms governing amelogenesis and introduce another feature to consider when modeling the mechanical and chemical performance of enamel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗