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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Conundrum for the free energy of a holonomous gluonic plasma at cubic order

We compute the term ~ g 3 in the free energy for a S U ( N ) gauge theory with nonzero holonomy at nonzero temperature. If the holonomy is generated kinematically by the introduction of gauge invariant sources coupled to Polyakov loops, the contribution of charged (off-diagonal) gluons to the free energy at order g 3 , F ( 3 : c . g . ) , is singular: F ( 3 : c . g . ) ≠ 0 without holonomy, but F ( 3 : c . g . ) = 0 when the holonomy is nonzero, even infinitesimally. We show that the absence of the charged gluon contribution is required by gauge invariance alone and is therefore a universal feature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Accelerated Steam Methane Reforming by Dynamically Applied Charges

Catalyst design has traditionally focused on tuning active site properties to optimally bind reaction intermediates and balance the kinetic requirements of multiple competing chemical processes, as necessitated by the Sabatier principle. It has recently been proposed that for reactions following certain potential energy landscapes, the activity limit imposed by the Sabatier principle may be overcome by using programmed oscillations of surface electron density at the timescales of surface reactions (i.e., “catalytic resonance”). Here, we use a combination of density functional theory (DFT) simulations and transient kinetic models (TKMs) to simulate the kinetics of steam methane reforming (SMR) on Ru(211) surfaces under statically and dynamically applied charges. DFT-calculated binding energies of SMR intermediates and transition states exhibit strong sensitivity to positively applied charges and follow unique scaling relationships that deviate from linear periodic trends across transition metals. Our simulations demonstrate that applying a small positive charge to Ru dramatically enhances the steady-state turnover frequency (TOF) of SMR by up to 5 orders of magnitude above the TOF observed over neutral Ru. Thus, statically charging Ru catalysts may be an effective strategy to lower the temperature requirements for SMR. Dynamic square-wave oscillations in charge resulted in SMR catalytic resonance with an onset frequency f ∼ 106 Hz and the corresponding average TOFs exceeding the statically charged Ru surface by an additional 15%. Here, based on sensitivity analyses performed for the two end points of oscillation, we propose that dynamic TOF improvement beyond the Sabatier maximum can be expected when the system oscillates between two kinetic regimes that are uniquely controlled by distinct elementary steps.

Catalysts↗
DOE OSTI2025

Results from the T2K Experiment on Neutrino Mixing Including a New Far Detector 𝜇-like Sample

We have made improved measurements of three-flavor neutrino mixing with 19.7⁢(16.3) × 10 20 protons on target in (anti-)neutrino-enhanced beam modes. A new sample of muon-neutrino events with tagged pions has been added at the far detector, as well as new proton and photon-tagged samples at the near detector. Significant improvements have been made to the flux and neutrino interaction modeling. T2K data continue to prefer the normal mass ordering and upper octant of sin 2 ⁡𝜃 23 with a near-maximal value of the charge-parity violating phase with best-fit values in the normal ordering of 𝛿 CP = −2.18$^{+1.22}_{−0.47}$, sin 2 ⁡𝜃 23 = 0.559$^{+0.018}_{−0.078}$ and Δ⁢𝑚$^{2}_{32}$ = (+2.506$^{+0.039}_{−0.052}$) × 10 −3 eV 2 .

CP violation↗
DOE OSTI2020

Ionization Yield in Silicon for eV-Scale Electron-Recoil Processes

The development of single charge resolving, macroscopic silicon detectors has opened a window into rare processes at the O(eV) scale. In order to reconstruct the energy of a given event, or model the charge signal obtained for a given amount of energy absorbed by the electrons in a detector, an accurate charge yield model is needed. In this paper we review existing measurements of charge yield in Silicon, focusing in particular on the region below 1 keV. We highlight a calibration gap between 12-50 eV (referred to as the "UV-gap") and employ a phenomenological model of impact ionization to explore the likely charge yield in this energy regime. Finally, we explore the impact of variations in this model on a test case, that of dark matter scattering off electrons, to illustrate the scientific impact of uncertainties in charge yield.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Spin transport modified by magnetic order

Spintronics has developed over the years from initially generating spin-polarized charge currents from exchange interaction in ferromagnets, into a more general concept, where electronic spin current can be generated and manipulated by spin–orbit interactions and in addition magnonic spin currents can occur in magnetically ordered materials even if they are insulating. Thus the interplay between spin transport and magnetic order has been a very active research field, which has developed many new ideas, such as thermal spin transport and electronic spin currents with unusual symmetries generated by magnetically ordered materials. This article discusses a few selected examples in order to illustrate some of the complexities that can be encountered in these systems. A particular focus is on the contributions from Chia-Ling Chien and his research group, who often explored many of the topics at the forefront of spintronics research, while critically examining unproven assumptions made by other researchers in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Direct Evidence of Charge Transfer upon Anion Intercalation in Graphite Cathodes through New Electronic States: An Experimental and Theoretical Study of Hexafluorophosphate

Graphite intercalation compounds continue to be central to technologies for electrochemical energy storage from anodes in established Li-ion batteries to cathodes in beyond Li-ion concepts paired with multivalent anodes. When used as a cathode, graphite intercalates a variety of anions with PF 6 - being among the most common. Paired with Li intercalation at the anode, the corresponding dual carbon battery yields high energy and power densities. Given the available choice of anions as intercalants, it is important to elucidate how the graphite structure accommodates them in order to tailor the molecular species to maximize charge and reversibility. However, the changes in electronic structure of the host graphite lattice upon anion intercalation are poorly understood compared to cations, which represent a fundamentally different reaction. Herein, PF 6 -intercalated graphite has been studied using techniques sensitive to electronic structure, namely, X-ray Raman spectroscopy (XRS), X-ray absorption near-edge spectroscopy (XANES), and X-ray emission spectroscopy (XES). Complementary full-potential, all-electron density functional theory calculations yielded excellent agreement with the spectra, thus providing insight into charge compensation in the graphite lattice. In particular, a pre-$π^*$ feature emerged in XRS/XANES, which is direct evidence of the removal of charge from the host lattice to compensate the intercalated anions, leading to an overall lowering of the Fermi energy level. This is expected to be characteristic of many intercalants in anion-intercalated graphite. The unambiguous identification of the origin of the pre-$π^*$ spectral feature, which is frequently seen in graphitic systems, is of broad interest to the spectroscopy of graphitic systems beyond the practical implications of anion-induced changes in the electronic properties for real devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Absorption of charged particles in perfectly matched layers by optimal damping of the deposited current

Perfectly matched layers (PMLs) are widely used in particle-in-cell simulations, in order to absorb electromagnetic waves that propagate out of the simulation domain. However, when charged particles cross the interface between the simulation domain and the PMLs, a number of numerical artifacts can arise. Here, in order to mitigate these artifacts, we introduce a PML algorithm whereby the current deposited by the macroparticles in the PML is damped by an analytically derived optimal coefficient. The benefits of this algorithm are illustrated in practical simulations. In particular, it is shown that this algorithm is well suited for particles exiting the box in near-normal incidence, in the sense that the fields behave as if the exiting particle is propagating in an infinite vacuum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Considerations for Department of Defense Implementation of Zero-Emission Vehicles and Charging Infrastructure

This guide provides a roadmap to comply with Executive Order (EO) 14057 requirements and transition to a zero-emission vehicle (ZEV) fleet efficiently and quickly. EO 14057 on Catalyzing Clean Energy Industries and Jobs Through Federal Sustainability requires the Department of Defense (DoD) to transition its non-tactical vehicles to a 100% ZEV fleet, including 100% of light-duty acquisitions by 2027 and 100% of medium- and heavy-duty acquisitions by 2035. The report covers planning for ZEVs and electric vehicle supply equipment (EVSE), roles and responsibilities of key stakeholders in designing EVSE, and execution issues including acquisition, installation, and ongoing fleet management.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Unraveling the advances of trace doping engineering for potassium ion battery anodes via tomography

Doping have been considered as a prominent strategy to stabilize crystal structure of battery materials during the insertion and removal of alkali ions. The instructive knowledge and experience acquired from doping strategies predominate in cathode materials, but doping principle in anodes remains unclear. Here, we demonstrate that trace element doping enables stable conversion-reaction and ensures structural integrity for potassium ion battery (PIB) anodes. With a synergistic combination of X-ray tomography, structural probes, and charge reconfiguration, we encode the physical origins and structural evolution of electro-chemo-mechanical degradation in PIB anodes. By the multiple ion transport pathways created by the orderly hierarchical pores from “surface to bulk” and the homogeneous charge distribution governed in doped nanodomains, the anisotropic expansion can be significantly relieved with trace isoelectronic element doping into the host lattice, maintaining particle mechanical integrity. Our work presents a close relationship between doping chemistry and mechanical reliability, projecting a new pathway to reengineering electrode materials for next-generation energy storage.

25 ENERGY STORAGE↗
DOE OSTI2023

Effects of film thickness on electrochemical properties of nanoscale polyethylenedioxythiophene (PEDOT) thin films grown by oxidative molecular layer deposition (oMLD)

Poly(3,4-ethylene dioxythiophene) (PEDOT) has a high theoretical charge storage capacity, making it of interest for electrochemical applications including energy storage and water desalination. Nanoscale thin films of PEDOT are particularly attractive for these applications to enable faster charging. Recent work has demonstrated that nanoscale thin films of PEDOT can be formed using sequential gas-phase exposures via oxidative molecular layer deposition, or oMLD, which provides advantages in conformality and uniformity on high aspect ratio substrates over other deposition techniques. But to date, the electrochemical properties of these oMLD PEDOT thin films have not been well-characterized. In this work, we examine the electrochemical properties of 5–100 nm thick PEDOT films formed using 20–175 oMLD deposition cycles. We find that film thickness of oMLD PEDOT films affects the orientation of ordered domains leading to a substantial change in charge storage capacity. Interestingly, we observe a minimum in charge storage capacity for an oMLD PEDOT film thickness of ~30 nm (60 oMLD cycles at 150 °C), coinciding with the highest degree of face-on oriented PEDOT domains as measured using grazing incidence wide angle X-ray scattering (GIWAXS). Thinner and thicker oMLD PEDOT films exhibit higher fractions of oblique (off-angle) orientations and corresponding increases in charge capacity of up to 120 mA h g -1 . Electrochemical measurements suggest that higher charge capacity in films with mixed domain orientation arise from the facile transport of ions from the liquid electrolyte into the PEDOT layer. Greater exposure of the electrolyte to PEDOT domain edges is posited to facilitate faster ion transport in these mixed domain films. In conclusion, these insights will inform future design of PEDOT coated high-aspect ratio structures for electrochemical energy storage and water treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Topological orders of monopoles and hedgehogs: From electronic and magnetic spin-orbit coupling to quarks

Topological states of matter are, generally, quantum liquids of conserved topological defects. We establish this by constructing and analyzing topological field theories which introduce gauge fields to describe the dynamics of singularities in the original field configurations. In this work, homotopy groups are utilized to identify topologically protected singularities, and the conservation of their protected number is captured by a topological action term that unambiguously obtains from the given set of symmetries. Stable phases of these theories include quantum liquids with emergent massless Abelian and non-Abelian gauge fields, as well as topological orders with long-range quantum entanglement, fractional excitations, boundary modes, and unconventional responses to external perturbations. This paper focuses on the derivation of topological field theories and basic phenomenological characterization of topological orders associated with homotopy groups π n (S n ), n ≥ 1 . These homotopies govern monopole and hedgehog topological defects in d = n + 1 dimensions, and enable the generalization of both weakly interacting and fractional quantum Hall liquids of vortices to d > 2 . Hedgehogs have not been in the spotlight so far, but they are particularly important defects of magnetic moments because they can be stimulated in realistic systems with spin-orbit coupling, such as chiral magnets and d = 3 topological materials. We predict topological orders in systems with U(1) × Spin(d) symmetry in which fractional electric charge attaches to hedgehogs. Monopoles, the analogous defects of charge or generic U(1) currents, may bind to hedgehogs via Zeeman effect, or effectively emerge in purely magnetic systems. The latter can lead to spin liquids with different topological orders than that of the resonant valence bond spin liquid. Charge fractionalization of quarks in atomic nuclei is also seen as possibly arising from the charge-hedgehog attachment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

LDRD for a high-current polarized-beam photogun

The electron accelerator driving the Ce+BAF conversion target requires a spin-polarized photogun capable of delivering a CW beam current of at least 1 mA. As the high beam current limits the useful operating time of the gun between photocathode reactivations due to ion back-bombardment, it is critical to increase the charge lifetime. A Jefferson Lab LDRD project aims to calibrate the simulation models needed to predict photocathode lifetime as a function of electrostatic optics and drive laser parameters in order to design a gun providing at least 1000 C charge lifetime. A prototype gun demonstrating the validity of the scaling predictions will be built and tested at the Gun Test Stand. I will describe the background and progress of this project and give an outlook on the expected performance.

Bruker, Max [Thomas Jefferson National Accelerator↗
DOE OSTI2022

Binary Fe/Mn-Based Nanocomposites as Li-Free Cathode Materials for Li Batteries Assembled in Charged State

Li-ion batteries play important roles in this mobile society. The ever-increasing demand for energy storage, particularly from electric vehicles, requires next-generation Li batteries with higher energy density and better safety. In contrast to existing Li-ion batteries using lithiated cathodes and Li-free anodes, we explore Li-free cathodes coupled with lithium/ lithiated anodes in order to construct new Li batteries assembled in a charged state. Here, two highly promising Li-free cathode materials of 1-D FeOF nanorods and 2-D monolayer MnO 2 nanosheets are integrated to make FeOF@MnO 2 nanocomposites. FeOF nanorods are sandwiched by monolayer MnO 2 nanosheets where FeOF nanoparticles could prevent the restacking of the monolayer MnO 2 nanosheets and the presence of monolayer MnO 2 nanosheets could enhance the electrical integration of the FeOF nanorods. Synergistic effects of the binary Fe/Mn-based cathodes can lead to both high voltage and high capacity, compared to individual components. Electrochemical evaluation reveals that binary Fe/Mn-based Li-free cathodes demonstrate promising performances and are worthy of further investigation and optimization.

25 ENERGY STORAGE↗
DOE OSTI2022

Relativistic Alfvén Waves Entering Charge-starvation in the Magnetospheres of Neutron Stars

Instabilities in a neutron star can generate Alfvén waves in its magnetosphere. Propagation along the curved magnetic field lines strongly shears the wave, boosting its electric current j A . We derive an analytic expression for the evolution of the wavevector k and the growth of j A . In the strongly sheared regime, j A may exceed the maximum current j0 that can be supported by the background e ± plasma. We investigate these charge-starved waves, first using a simplified two-fluid analytic model, then with first-principles kinetic simulations. We find that the Alfvén wave is able to propagate successfully even when κ ≡ j A /j 0 $\ll$ 1. It sustains j A by compressing and advecting the plasma along the magnetic field lines with an increasing Lorentz factor, γ ≳ κ 1/2 . The simulations show how plasma instabilities lead to gradual dissipation of the wave energy. Our results suggest that an extremely high charge-starvation parameter κ ≳ 10 4 may be required in order for this mechanism to power the observed fast radio bursts (FRBs) from SGR 1935+2154. However, cosmological FRBs with much higher luminosities are unlikely to be a result of charge-starvation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Multilayered Ordered Protein Arrays Self-Assembled from a Mixed Population of Virus-like Particles

Biology shows many examples of spatially controlled assembly of cells and biomacromolecules into hierarchically organized structures, to which many of the complex biological functions are attributed. While such biological structures have inspired the design of synthetic materials, it is still a great challenge to control the spatial arrangement of individual building blocks when assembling multiple types of components into bulk materials. Here, in this study, we report self-assembly of multilayered, ordered protein arrays from mixed populations of virus-like particles (VLPs). We systematically tuned the magnitude of the surface charge of the VLPs via mutagenesis to prepare four different types of VLPs for mixing. A mixture of up to four types of VLPs selectively assembled into higher-order structures in the presence of oppositely charged dendrimers during a gradual lowering of the ionic strength of the solution. The assembly resulted in the formation of three-dimensional ordered VLP arrays with up to four distinct layers including a central core, with each layer comprising a single type of VLP. A coarse-grained computational model was developed and simulated using molecular dynamics to probe the formation of the multilayered, core-shell structure. Our findings establish a simple and versatile bottom-up strategy to synthesize multilayered, ordered materials by controlling the spatial arrangement of multiple types of nanoscale building blocks in a one-pot fabrication.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Light-Induced Currents at Domain Walls in Multiferroic BiFeO3.

Multiferroic BiFeO3 (BFO) films with spontaneously formed periodic stripe domains can generate above-gap open circuit voltages under visible light illumination; nevertheless the underlying mechanism behind this intriguing optoelectronic response has not been understood to date. Here, we make contact-free measurements of light-induced currents in epitaxial BFO films via detecting terahertz radiation emanated by these currents, enabling a direct probe of the intrinsic charge separation mechanisms along with quantitative measurements of the current amplitudes and their directions. In the periodic stripe samples, we find that the net photocurrent is dominated by the charge separation across the domain walls, whereas in the monodomain samples the photovoltaic response arises from a bulk shift current associated with the non-centrosymmetry of the crystal. The peak current amplitude driven by the charge separation at the domain walls is found to be 2 orders of magnitude higher than the bulk shift current response, indicating the prominent role of domain walls acting as nanoscale junctions to efficiently separate photogenerated charges in the stripe domain BFO films. These findings show that domain-wall-engineered BFO thin films offer exciting prospects for ferroelectric-based optoelectronics, as well as bias-free strong terahertz emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced charge density wave coherence in a light-quenched, high-temperature superconductor

Superconductivity and charge density waves (CDWs) are competitive, yet coexisting, orders in cuprate superconductors. To understand their microscopic interdependence, a probe capable of discerning their interaction on its natural length and time scale is necessary. We use ultrafast resonant soft x-ray scattering to track the transient evolution of CDW correlations in YBa 2 Cu 3 O 6+x after the quench of superconductivity by an infrared laser pulse. We observe a nonthermal response of the CDW order characterized by a near doubling of the correlation length within ≈1 picosecond of the superconducting quench. Our results are consistent with a model in which the interaction between superconductivity and CDWs manifests inhomogeneously through disruption of spatial coherence, with superconductivity playing the dominant role in stabilizing CDW topological defects, such as discommensurations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗