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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dynamic Monkey Bar Mechanism of Superionic Li–ion Transport in LiTaCl 6

Here, the LiTaCl 6 solid electrolyte has the lowest activation energy of ionic conduction at ambient conditions (0.165 eV), with a record high ionic conductivity for a ternary compound (11 mS cm –1 ). However, the mechanism has been unclear. We train machine-learning force fields (MLFF) on ab initio molecular dynamics (AIMD) data on-the-fly and perform MLFF MD simulations of AIMD quality up to the nanosecond scale at the experimental temperatures, which allows us to predict accurate activation energy for Li-ion diffusion (at 0.164 eV). Detailed analyses of trajectories and vibrational density of states show that the large-amplitude vibrations of Cl – ions in TaCl 6 – enable the fast Li-ion transport by allowing dynamic breaking and reforming of Li–Cl bonds across the space in between the TaCl 6 – octahedra. We term this process the dynamic-monkey-bar mechanism of superionic Li + transport which could aid the development of new solid electrolytes for all-solid-state lithium batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

The Impact of Behind-the-Meter Heterogeneous Distributed Energy Resources on Distribution Grids

The increasing integration of distributed energy resources (DERs) on the electric grid brings new challenges and opportunities for utility grid operations. With the rapid deployment of DERs, there is emerging interest in integrating these controllable devices with utility operations at all levels for monitoring and management. To understand the challenges with increasing behind-the-meter (BTM) DERs and to identify the needs in deploying advanced controls, a comprehensive grid impact study is indispensable. This paper presents the analysis which help visualize the DER impact on the grid, identify the challenges and provides an insight into the new distribution management and control needs to enable reliable and resilient grid operations.

behind-the-meter↗
DOE OSTI2026

Accurate energies for ππ* excited states via exchange scaling: the XS-CASSCF method

The state-averaged complete-active space self-consistent field method (SA-CASSCF) is a widely employed electronic structure method used for studying photochemistry and dynamics owing to its ability to provide a reliable description even of complicated cases while still retaining computational efficiency. However, SA-CASSCF suffers from one Achilles heel, related to the description of ionic ππ* excited states, whose energy is often overestimated by 1–2 eV. In light of this challenge, we present the XS-CASSCF method, a new approach based on the idea of exchange scaling (XS) that screens the involved energy terms to improve the excitation energies of singlet ionic ππ* states. First, we illustrate the power of the XS-CASSCF method using hexatriene and para-quinodimethane as examples, showing that it corrects the targeted ionic states while leaving the other states largely unaffected, giving root-mean-square errors (RMSE) below 0.2 eV for the four lowest states in both cases. Subsequently, XS-CASSCF vertical excitation energies are tested against theoretical best estimates for a set of 11 molecules and 56 excited states. XS-CASSCF performs exceptionally well for the ππ* states of hydrocarbons, reducing the RMSE over 21 excitation energies from 0.96 to 0.27 eV. In the challenging subset of molecules with heteroatoms and a larger number of ππ* and nπ* states, we find that improvements can also be obtained, albeit not as pronounced. We conclude with an outlook into more realistic molecular materials focusing on their singlet–triplet (S 1 /T 1 ) gaps, finding that significant improvements can be obtained along the whole range of S 1 /T 1 gaps studied, going from 0.1 eV to more than 1.5 eV. Owing to notable improvements across significant classes of molecules combined with its conceptual simplicity, we believe that XS-CASSCF is a promising addition to the electronic structure toolbox, serving both as a standalone electronic structure method and as a starting point for further correlated treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On the Speed-up of Wave-like Dark Matter Searches with Entangled Qubits

Qubit-based sensing platforms offer promising new directions for wave-like dark matter searches. Recent proposals demonstrate that entangled qubits can achieve quadratic scaling of the signal in the number of qubits. In this work we expand on these proposals to analyze the bandwidth and scan rate performance of entangled qubit protocols across different error regimes. We find that the phase-based readout of entangled protocols preserves the search bandwidth independent of qubit number, in contrast to power-based detection schemes, thereby achieving a genuine scan-rate advantage. We derive coherence time and error rate requirements for qubit systems to realize this advantage. Applying our analysis to dark photon searches, we find that entangled states of approximately 100 qubits can become competitive with benchmark photon-counting cavity experiments for masses $\gtrsim 30{-}40~μ{\rm eV}$, provided sufficiently low error rates are achieved. The advantage increases at higher masses where cavity volume scaling becomes less favorable.

Bodas, Arushi [Fermilab; Chicago U.] (ORCID:000000↗
DOE OSTI2022

A backing detector for order-keV neutrons

In this work, we have designed and tested a large-area (0.15 m 2 ) neutron detector based on neutron capture on 6Li. The neutron detector design has been optimized for the purpose of tagging the scattering angle of keV-scale neutrons. These neutron detectors would be employed to calibrate the low-energy (<100 eV) nuclear recoil in detectors for dark matter and coherent elastic neutrino nucleus scattering (CE$\textit{v}$NS). We describe the design, construction, and characterization of a prototype. The prototype is designed to have a tagging efficiency of ~25% at the relevant $\mathcal{O}$(keV) neutron energies, and with a mean capture time of ~ 17 μs. The prototype was characterized using a 252 Cf neutron source and agreement with the simulation was observed within a few percent level.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion

Understanding laser–target coupling is of the utmost importance for achieving high performance in laser-direct-drive (LDD) inertial confinement fusion (ICF) experiments. Thus, accurate modeling of electron transport and deposition through ICF-relevant materials and conditions is necessary to quantify the total thermal conduction and ablation. The stopping range is a key transport quantity used in thermal conduction models; in this work, we review the overall role that the electron mean free path (MFP) plays in thermal conduction and hydrodynamic simulations. The currently used modified Lee–More model employs various physics approximations. We discuss a recent model that uses time-dependent density functional theory (TD-DFT) to eliminate these approximations in both the calculation of the electron stopping power and corresponding MFP in conduction zone polystyrene (CH) plasma. In general, the TD-DFT calculations showed a larger MFP (lower stopping power) than the standard modified Lee–More model. Using the TD-DFT results, an analytical model for the electron deposition range, λTD−DFT(ρ,T,K), was devised for CH plasmas between ρ=[0.05−1.05] g/cm3, kBT=[100−1000] eV. We implemented this model into LILAC, for simulations of a National Ignition Facility-scale LDD implosion and compared key physics quantities to ones obtained by simulations using the standard model. The implications of the obtained results and the path moving forward to calculate this same quantity in conduction-zone deuterium–tritium plasmas are further discussed, to hopefully close the understanding gap for laser target coupling in LDD-ICF simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hardware Implementation and Market Impacts of Grid-Supportive Functions in End-Use Loads

Grid-supportive loads (GSLs) are power electronics-based end-use loads that can provide frequency response and other grid services by autonomously adjusting their output power using local grid measurements. This report provides details on GSL hardware design options and their associated costs and benefits for multiple devices, including EV chargers, refrigerators, and heat pumps. We consider mechanisms to incentivize adoption of GSLs at scale and estimate the quantity of frequency response that can be procured with GSLs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Universal lower bound on the axion decay constant from free streaming effects

We show that enhancement of the axion relic abundance compared to the standard misalignment contribution generically leads to the production of nonzero momentum axion modes, resulting in warm dark matter behavior and enhanced isocurvature perturbations. It leads to universal constraints on the axion parameter space that are independent of detailed model assumptions and cosmological history. For models enhancing relic abundance with gradient axion modes, observations of the Lyman-$α$ forest impose a lower bound on the axion decay constant, $f_a \gtrsim 10^{15} {\rm GeV}\,(10^{-18}{\rm eV}/m_a)$, from the free-streaming effect. For models relying on the delay of coherent axion oscillations, we obtain a slightly weaker bound, $f_a \gtrsim 10^{14} {\rm GeV}\,(10^{-18}{\rm eV}/m_a)$. We make relatively conservative choices to establish these universal bounds but also provide scaling parameters that can be calibrated for stronger constraints in concrete models and updated as observations improve.

Harigaya, Keisuke [Chicago U., EFI; Tokyo U., IPMU↗
DOE OSTI2023

New Dimensions in the Theory of Excited States and X-ray Spectra (Final Report)

This Final Technical Report briefly summarizes the achievements during the lifetime of our DOE BES grant DE-FG02-97ER45623. The long-term goal of this project has been the development of quantitative theories of the interaction between radiation and matter, with a focus on x-ray spectroscopies. X-ray spectra have long been among the most important probes of atomic-scale structure and properties of matter, ranging from atoms and molecular systems to condensed matter and exotic states. These spectroscopies are widely used in investigations at the major DOE synchrotron x-ray facilities and related centers world-wide. In addition to fundamental theory, a major goal of our project has been the development of computational software that implements the theory for calculations of x-ray spectra of various materials throughout the periodic table. Due to the complex nature of x-ray spectra, quantitative theory is essential for its interpretation. The theory is challenging since it involves excited state electronic structure and many-body correlation effects that go beyond independent particle approximations like DFT or Hartree-Fock. Moreover, the experimental investigations typically involve a broad range of energy, time, and temperature scales, from the UV-Vis to hard x-ray energies of order 10 4 eV, and temperatures T from ambient up to the warm-dense-matter regime where the Fermi energy kBTF is of order a few eV, i.e., temperatures of order 105 Kelvin. This broad range of experimental conditions has fostered many novel theoretical approaches and computational techniques, many of which we have developed systematically over the duration of the grant. In contrast to the traditional wave-function approach of quantum theory and electronic structure methods, our theoretical approach is based on modern Green's function techniques. This approach is better suited for aperiodic structures, excited states, and broad spectral ranges, since it avoids the computational bottlenecks of sum-over-states approaches, as in the Fermi golden rule. This theoretical framework has been incorporated into efficient, user-friendly x-ray spectroscopy software which is now used routinely worldwide to simulate and analyze spectra. These theoretical tools provide an essential complement to synchrotron and next-generation light sources, which are used to investigate complex materials with ever increasing precision. Moreover, the synergism between theory, computation and experiment contributed by our research enhances scientific understanding and creates opportunities for innovations in materials and energy science and in many fields. As documented in this Report, this research grant has been remarkably successful in achieving these goals. In particular, this grant has supported the development of the x-ray spectroscopy software suite known as FEFF (named for an effective scattering amplitude f eff in the theory). The FEFF codes have become one of the premier tools for quantitative simulations of x-ray spectra as documented by many thousands of citations in the Web of Science and Google-Scholar.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Plasma gradient effets on doubel-probe measurements in the magnetosphere

The effects on double-probe electric field measurements induced by electron density and temperature gradients are investigated. We show that on some occasions such gradients may lead to marked spurious electric fields if the probes are assumed to lie at the same probe potential with repect to the plasma. The use of a proper bias current will decrease the magnitude of such an error. When the probes are near the plasma potential, the magnitude of these error signals, delta Epsilon, can vary as delta Epsilon approx. T(sub e)(Delta n(sub e)/n(sub e)) + 0.5 Delta T(sub e), where T(sub e) is the electron temperature, Delta n(sub e)/ n(sub e) the relative electron density variation between the two sensors, and Delta T(sub e) the electron temperature difference between the two sensors. This not only implies that the error signals will increase linearly with the density variations but also that such signatures grow with Delta T(sub e) i.e., such effects are 10 times larger in a 10-eV plasma than in a 1-eV plasma. This type of error is independent of the probe separation distance provided the gradient scale length is much larger than the distance. The largest errors occur when the probes are near to the plasma potential. During the crossing of a small structure (e.g, a double layer) the error signal appears as a bipolar signature. Our analysis shows that errors in double-probe measurements caused by plasma gradients are not significant at large scale (much greater than 1 km) plasma boundaries, and may only be important in cases where small-scale (less than 1 km), internal gradient structures exist. Bias currents tailored for each plasma parameter regime (i.e., variable bias current) would improve the double-probe response to gradient effects considerably.

Laakso, Harri↗
NASA NTRS2011

On the Effect of IMF Turning on Ion Dynamics at Mercury

We investigate the effect of a rotation of the Interplanetary Magnetic Field (IMF) on the transport of magnetospheric ion populations at Mercury. We focus on ions of planetary origin and investigate their large-scale circulation using three-dimensional single-particle simulations. We show that a nonzero Bx component of the IMF leads to a pronounced asymmetry in the overall circulation pattern . In particular, we demonstrate that the centrifugal acceleration due to curvature of the E x B drift paths is more pronounced in one hemisphere than the other, leading to filling of the magnetospheric lobes and plasma sheet with more or less energetic material depending upon the hemisphere of origin. Using a time-varying electric and magnetic field model, we investigate the response of ions to rapid (a few tens of seconds) re-orientation of the IMF. We show that, for ions with gyroperiods comparable to the field variation time scale, the inductive electric field should lead to significant nonadiabatic energization, up to several hundreds of eVs or a few keVs. It thus appears that IMP turning at Mercury should lead to localized loading of the magnetosphere with energetic material of planetary origin (e.g., Na+).

Delcourt, D. C.↗
DOE OSTI2020

Localization and reduction of superconducting quantum coherent circuit losses

Quantum sensing and computation can be realized with superconducting microwave circuits. Qubits are engineered quantum systems of capacitors and inductors with non-linear Josephson junctions. They operate in the single-excitation quantum regime, photons of $27 \mu$eV at 6.5 GHz. Quantum coherence is fundamentally limited by materials defects, in particular atomic-scale parasitic two-level systems (TLS) in amorphous dielectrics at circuit interfaces.[1] The electric fields driving oscillating charges in quantum circuits resonantly couple to TLS, producing phase noise and dissipation. We use coplanar niobium-on-silicon superconducting resonators to probe decoherence in quantum circuits. By selectively modifying interface dielectrics, we show that most TLS losses come from the silicon surface oxide, and most non-TLS losses are distributed throughout the niobium surface oxide. Through post-fabrication interface modification we reduced TLS losses by 85% and non-TLS losses by 72%, obtaining record single-photon resonator quality factors above 5 million and approaching a regime where non-TLS losses are dominant. [1]M\"uller, C., Cole, J. H. & Lisenfeld, J. Towards understanding two-level-systems in amorphous solids: insights from quantum circuits. Rep. Prog. Phys. 82, 124501 (2019)

Altoé, M Virginia P↗
DOE OSTI2020

Grid Impact Analysis of Heavy-Duty Electric Vehicle Charging Stations

This paper presents a grid impact analysis of heavy-duty electric vehicle (EV) charging stations. In this work, heavy-duty EVs have battery capacities high enough to provide a range of 250-500 miles on a single charge, such as long-haul trucks. Heavy-duty EVs will require extremely fast charging rates to reduce charging time and will induce very high charging loads (at the multiple-megawatt scale) if several vehicles charge at the same time. Therefore, analysis is needed to understand the impact of charging station loads on the electric power grid and set the baseline for developing mitigation plans and necessary system upgrades. We develop a systematic procedure to analyze the potential impact of the placement of charging stations on the grid. Charging load is modeled using a DC fast-charging station model. A voltage load sensitivity matrix approach is leveraged to investigate the challenges of placing charging stations on the feeder. Given the charging load profiles and suggested charging station locations, time-series simulations are performed on various connection points on the feeder to understand the impact. The analysis is performed on both the IEEE 34-bus system and a realistic feeder from California. Initial mitigation solutions are developed based on insights from this analysis.

47 OTHER INSTRUMENTATION↗
NASA NTRS2022

The Influence of surface binding energy on sputtering in models of the sodium exosphere of Mercury

We have simulated the sodium (Na) exosphere of Mercury to show how the exosphere is affected by the assumed surface binding energy (SBE) of Na in the sputtered component. We constrained ion precipitation onto the surface using distributions for the cusp regions that are consistent with measurements by the MErcury Surface, Space ENvironment, GEochemistry, and Ranging Fast Imaging Plasma Spectrometer instrument. We have simulated sputtering with SBEs of 0.27, 2.6, 4.4, and 7.9 eV, with the lowest value commonly used in exosphere models and the highest from recent molecular dynamics calculations for the Na-bearing feldspar end-member, albite. A gradual change in the exosphere is seen as the yield decreases and the ejecta energy increases with increasing SBE. We describe the corresponding exosphere source functions for ion sputtering (IS), as well as for the previously studied processes of micrometeoroid impact vaporization and photon-stimulated desorption (PSD), along with their release energy distributions and spatial distributions. We have summed the contributions of the various source processes to explain how and when the different sources can be distinguished by observations. The modeled exosphere scale heights range from 72 km for PSD to over 1000 km for IS using a SBE of 7.9 eV. We find that the processes responsible for generating Mercury's Na exosphere are separable by measuring line-of-sight column densities tangent to the planet at various altitudes and positions around the planet. Our initial results are consistent with the Na being sputtered from a high-SBE material such as feldspar, which has been predicted to be abundant on the Mercury's surface.

Rosemary M. Killen↗
DOE OSTI2023

Functional Assessment of Shell Recharge Solutions' SKY™ Platform OpenADR Capability

The project’s overall objective is to research, develop, and conduct a wide-scale demonstration of a utility smart charge management (SCM) system to develop optimal managed charging structures for grid value, evaluate the impact of EV charging on local distribution utility operations, and evaluate the utilities’ ability to control electronic vehicle (EV) charging load based on grid conditions. This report covers Argonne’s validation testing in the first period of the project, the objective of which was to determine the current managed charging functionality of the EVSE hardware, the network and the vehicle telematics software solution and understand gaps that need to be addressed prior to a large-scale demonstration.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1972

Angular dependence of electron impact excitation cross sections of O2.

Study of the electron-impact excitation spectrum of O2 at 20 and 45 eV impact energies and at scattering angles ranging from 10 to 90 deg. The angular behavior of the differential scattering cross sections for excitation of the a super 1 delta sub g, b super 1 sigma sub g (+), B super 3 sigma sub u (-) states for the 9.97-eV ('longest' band) and the 10.29-eV ('second' band) transitions, for the broad feature at 6.1 eV energy-loss, and for elastic scattering is determined. The experimentally measured relative differential and integral cross sections for these processes are approximately normalized to the absolute scale. The intensities of the different transitions in optical and electron-impact spectra are compared, and the importance of spin-orbit coupling and exchange processes is discussed. It is found that the energy-loss feature at 6.1 eV in the electron-impact spectrum is mostly due to the excitation of the c super 1 sigma sub u (-) state, and not the A super 3 sigma sub u (+) state, as had been previously thought.

Trajmar, S.↗
DOE OSTI2022

Probing the Neutrino-Mass Scale with the KATRIN Experiment

The absolute mass scale of neutrinos is an intriguing open question in contemporary physics. The as-yet-unknown mass of the lightest and, at the same time, most abundant massive elementary particle species bears fundamental relevance to theoretical particle physics, astrophysics, and cosmology. The most model-independent experimental approach consists of precision measurements of the kinematics of weak decays, notably tritium β decay. With the KATRIN experiment, this direct neutrino-mass measurement has entered the sub-eV domain, recently pushing the upper limit on the electron-based neutrino mass down to 0.8 eV (90% CL) on the basis of first-year data out of ongoing, multiyear operations. Here, we review the experimental apparatus of KATRIN, the progress of data taking, and initial results. While KATRIN is heading toward the target sensitivity of 0.2 eV, other scientific goals are pursued. We discuss the search for light sterile neutrinos and an outlook on future keV-scale sterile-neutrino searches as well as further physics opportunities beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1981

Excitation cross sections for krypton by electrons in the 15-100-eV impact-energy range

Differential, integral, and momentum-transfer cross sections have been determined for the excitation of the 24 lowest electronic states of Kr (some of the transitions are unresolved). The inelastic-scattering cross sections were normalized to the absolute scale with the help of the elastic-scattering differential cross sections (DCS's) which in turn were normalized with respect to absolute He DCS's. The impact energies were 15, 20, 30, 50, and 100 eV and the DCS's were obtained over the range of 5-135 deg scattering angles. The error limits associated with the differential, integral, and momentum-transfer cross sections have been estimated at 25%, 38%, and 46%, respectively.

Trajmar, S.↗