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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Electron Energy Interplay in the Geomagnetic Trap Below the Auroral Acceleration Region

This publication addresses the collisional superthermal electron dynamics below the auroral acceleration region (AAR). This region is the portion of an auroral field line with a field-aligned electric field that leads to the formation of precipitating monoenergetic keV electron fluxes that produce the discrete auroral displays observable from the ground. It is assumed that these precipitating electron fluxes are monoenergetic and accelerated through a potential drop, V, such that these electrons are peaked at an energy E0 = eV, where e is the electron charge. Monoenergetic electrons precipitating into the upper atmosphere degrade to lower energies via many different collisional processes and produce the secondary electron population with energies of 10–100s eV which escapes back to magnetospheric altitudes and becomes geomagnetically trapped between the AAR and the upper ionosphere. The secondary electrons in this geomagnetic trap transfer energy via elastic Coulomb collisions to the thermal electrons. That energy is then returned to the topside ionosphere as heat flux carried by the electron thermal conduction which is essential to maintaining the topside electron temperature.

George V Khazanov↗
DOE OSTI2025

Plasma gradient effect on direct laser acceleration

The transfer of a high-intensity laser pulse energy to a high-energy electron beam via the direct laser acceleration mechanism is shown to be significantly enhanced through control of the plasma density gradient. Experiments performed using the OMEGA EP facility's high-intensity beams altered the plasma density and gradients by changing the Mach number and the angle of the gas-jet nozzle to the laser axis. When a long density gradient at the rear of the target is used, the total high-energy electron number measured was enhanced by 4.5 times compared to a shorter rear gradient. Complementary two-dimensional simulations, which follow the laser field evolution and the corresponding electron dynamics, strongly support the key trends observed in the experiment. The effect is twofold, the long density gradient provides the longest acceleration distance while it minimizes the formation of the sheath field as the electron beam exits into the vacuum. This study shows the importance of tailoring the plasma density.

Laser plasma interactions↗
NASA NTRS1989

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗
NASA NTRS1987

On the generation of magnetosheath lion roars

A theoretical model is proposed to discuss the electron dynamics associated with the mirror waves and their effects on the generation of the observed lion roars in the magnetosheath. It is pointed out that the usual double-adiabatic theory of hydromagnetics is not applicable to the electrons in mirror waves. Although the electron magnetic moment is conserved, the energy of each electron in the mirror waves is expected to be constant. Assuming an initial electron temperature anisotropy, it can be shown that in the low field region the electron temperature and thermal anisotropy are higher than the initial values, whereas in the high field region the electron temperature and anisotropy are lower. This point can lead to a theoretical explanation of the important features of the observed lion roars. Then present discussion complements the existing theories in the literature.

Lee, L. C.↗
DOE OSTI2025

Dynamic nanodomains dictate macroscopic properties in lead halide perovskites

Lead halide perovskites have emerged as promising materials for solar energy conversion and X-ray detection owing to their remarkable optoelectronic properties. However, the microscopic origins of their superior performance remain unclear. Here we show that low-symmetry dynamic nanodomains present in the high-symmetry average cubic phases, whose characteristics are dictated by the A-site cation, govern the macroscopic behaviour. We combine X-ray diffuse scattering, inelastic neutron spectroscopy, hyperspectral photoluminescence microscopy and machine-learning-assisted molecular dynamics simulations to directly correlate local nanoscale dynamics with macroscopic optoelectronic response. Our approach reveals that methylammonium-based perovskites form densely packed, anisotropic dynamic nanodomains with out-of-phase octahedral tilting, whereas formamidinium-based systems develop sparse, isotropic, spherical nanodomains with in-phase tilting, even when crystallography reveals cubic symmetry on average. We demonstrate that these sparsely distributed isotropic nanodomains present in formamidinium-based systems reduce electronic dynamic disorder, resulting in a beneficial optoelectronic response, thereby enhancing the performance of formamidinium-based lead halide perovskite devices. By elucidating the influence of the A-site cation on local dynamic nanodomains, and consequently, on the macroscopic properties, we propose leveraging this relationship to engineer the optoelectronic response of these materials, propelling further advancements in perovskite-based photovoltaics, optoelectronics and X-ray imaging.

Materials Science↗
DOE OSTI2024

Rapid Acceleration Bursts in the Van Allen Radiation Belt

Abstract The fast Van Allen radiation belt electron dynamics during geomagnetic storms have not yet been fully explained, in part due to limitations of standard satellite missions in both orbit and the number of spacecraft. Here we overcome these limitations using measurements from the Global Positioning System (GPS) constellation during an acceleration event on 26 August 2018. We show that the acceleration of relativistic electrons occurs in two distinct bursts, each dominated by a different acceleration mechanism. The first burst enhances the radiation belt electrons by four orders of magnitude in 2 hr and is consistent with ULF‐wave radial diffusion. The second burst is likely caused by the local acceleration and delivers an order‐of‐magnitude increase in 20 min. This work demonstrates how distributed, operational measurements can be used to resolve phenomena not observable with previous capabilities, and that rapid energization of the radiation belt can occur much faster than previously reported.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe 2 S 2 (SCH 3 ) 4 ] 2–,3–,4– , [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S- p -tol) 4 ] 2– , and [Fe 2 S 2 (S- o -xyl) 4 ] 2– Complexes

Iron–sulfur clusters are crucial for biological electron transport and catalysis. Obtaining accurate geometries, energetics, manifolds of their excited electronic states, and reduction energies is important to understand their role in these processes. Here, using a [2Fe–2S] model complex with Fe II and Fe III oxidation states, which leads to different charges, i.e., [Fe 2 S 2 (SMe) 4 ] 2–,3–,4– , we benchmarked a variety of computational methodologies ranging from density functional theory (DFT) to post-Hartree–Fock methods, including complete active space self-consistent field (CASSCF), multireference configuration interaction, the second-order N-electron valence state perturbation theory (NEVPT2), and the linearized integrand approximation of adiabatic connection (AC0) approaches. Additionally, we studied three experimentally well-characterized complexes, [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S-o-tol) 4 ] 2– , and [Fe 2 S 2 (S-o-xyl) 4 ] 2– , via DFT methods. We conclude that the dynamic electron correlation is important for accurately predicting the geometry of these complexes. Broken symmetry (BS) DFT correctly predicts experimental geometries of low-spin multiplicity, while CASSCF does not. However, BS-DFT significantly overestimates the difference between the low- and high-spin electronic states for a given oxidation state. At the same time, CASSCF underestimates it but provides relative energies closer to the reference NEVPT2 results. Finally, AC0 provides energetics of NEVPT2 quality with the additional advantage of being able to use large CASSCF sizes. NEVPT2 gives the best estimates of the Fe III /Fe III → Fe II /Fe III (4.27 eV) and Fe II /F III → Fe II /F II (7.72 eV) reduction energies. The results provide insight into the electronic structure of these complexes and assist in the understanding of their physical properties.

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

Photon acceleration of high-intensity vector vortex beams into the extreme ultraviolet

Extreme ultraviolet (XUV) light sources allow for the probing of bound electron dynamics on attosecond scales, interrogation of high-energy-density matter, and access to novel regimes of strong-field quantum electrodynamics. Despite the importance of these applications, coherent XUV sources remain relatively rare, and those that do exist are limited in their peak intensity and spatio-polarization structure. Here, we demonstrate that photon acceleration of an optical vector vortex pulse in the moving density gradient of an electron beam–driven plasma wave can produce a high-intensity, tunable-wavelength XUV pulse with the same vector vortex structure as the original pulse. Quasi-3D, boosted-frame particlein- cell simulations show the transition of optical vector vortex pulses with 800-nm wavelengths and intensities below 10 18 W/cm 2 to XUV vector vortex pulses with 36-nm wavelengths and intensities exceeding 10 20 W/cm 2 over a distance of 1.2 cm. The XUV pulses have sub-femtosecond durations and nearly flat phase fronts. The production of such high-quality, high-intensity XUV vector vortex pulses could expand the utility of XUV light as a diagnostic and driver of novel light–matter interactions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Femtosecond Core-Level Spectroscopy Reveals Involvement of Triplet States in the Gas-Phase Photodissociation of Fe(CO) 5

Excitation of iron pentacarbonyl [Fe(CO) 5 ], a prototypical photocatalyst, at 266 nm causes the sequential loss of two CO ligands in the gas phase, creating catalytically active, unsaturated iron carbonyls. Despite numerous studies, major aspects of its ultrafast photochemistry remain unresolved because the early excited-state dynamics have so far eluded spectroscopic observation. This has led to the long-held assumption that ultrafast dissociation of gas-phase Fe(CO) 5 proceeds exclusively on the singlet manifold. Herein, we present a combined experimental–theoretical study employing ultrafast extreme ultraviolet transient absorption spectroscopy near the Fe M 2,3 -edge, which features spectral evolution on 100 fs and 3 ps time scales, alongside high-level electronic structure theory, which enables characterization of the molecular geometries and electronic states involved in the ultrafast photodissociation of Fe(CO) 5 . We assign the 100 fs evolution to spectroscopic signatures associated with intertwined structural and electronic dynamics on the singlet metal-centered states during the first CO loss and the 3 ps evolution to the competing dissociation of Fe(CO) 4 along the lowest singlet and triplet surfaces to form Fe(CO) 3 . Calculations of transient spectra in both singlet and triplet states as well as spin–orbit coupling constants along key structural pathways provide evidence for intersystem crossing to the triplet ground state of Fe(CO) 4 . Finally, our work presents the first spectroscopic detection of transient excited states during ultrafast photodissociation of gas-phase Fe(CO) 5 and challenges the long-standing assumption that triplet states do not play a role in the ultrafast dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Ion Thruster Used to Propel the Deep Space 1 Spacecraft to Comet Encounters

The NASA Solar Electric Propulsion Technology Applications Readiness (NSTAR) Project provided a xenon ion propulsion system to the Deep Space 1 (DS1) spacecraft to validate the propulsion system as well as perform primary propulsion for asteroid and comet encounters. The On-Board Propulsion Branch of the NASA Glenn Research Center at Lewis Field developed engineering model versions of the 30-cm-diameter ion thruster and the 2.5-kW power processor unit (PPU). Glenn then transferred the thruster and PPU technologies to Hughes Electron Dynamics and managed the contract, which supplied two flight sets of thrusters and PPU s to the Deep Space 1 spacecraft and to a ground-based life verification test at the Jet Propulsion Laboratory (JPL). In addition to managing the DS1 spacecraft development, JPL was responsible for the NSTAR Project management, thruster life tests, the feed system, diagnostics, and propulsion subsystem integration. The ion propulsion development team included NASA Glenn, JPL, Hughes Electronics, Moog Inc., and Spectrum Astro Inc. The overall NSTAR subsystem dry mass, including thruster, PPU, controller, cables, and the xenon storage and feed system, is 48 kg. The mass of the xenon stored onboard DS1 was about 81 kg, and the spacecraft wet mass was approximately 500 kg.The DS1 spacecraft was launched on October 24, 1998, and on July 29, 1999, it flew within 16 miles of the small asteroid Braille (formerly 1992KD) at a relative speed of 35,000 mph. As of November 1999, the ion propulsion system had performed flawlessly for nearly 149 days of thrusting. NASA has approved an extension to the mission, which will allow DS1 to continue thrusting to encounters with two comets in 2001. The DS1 optical and plasma diagnostic instruments will be used to investigate the comet and space environments. The spacecraft is scheduled to fly past the dormant comet Wilson- Harrington in January 2001 and the very active comet Borrelly in September 2001, at which time approximately 500 days of ion engine thrusting will have been completed.

Sovey, James S.↗
DOE OSTI2025

Whistler Chorus Amplification in the Magnetosphere: The Nonlinear Free‐Electron Laser Model and the Ginzburg‐Landau Equation

We present a novel nonlinear model for whistler-mode chorus amplification based on the free-electron laser (FEL) mechanism. First, we derive the nonlinear collective variable equations for the whistler-electron interaction. Consistent with in situ satellite observations, these equations predict that a small seed wave can undergo exponential growth, reaching a peak of a few hundred picoteslas after a few milliseconds, followed by millisecond timescale amplitude modulations. Next, we show that when one accounts for multiple wave frequencies and wave spatial variations, the amplitude and phase of the whistler wave can be described by the Ginzburg-Landau equation (GLE), providing a framework for the investigation of solitary wave behavior of chorus modes. These findings enhance our understanding of wave-particle interactions and space weather in the Van Allen radiation belts, deepen the connection between whistler-electron dynamics and FELs, and reveal a novel connection between whistler-mode chorus and the GLE.

Ginsburg-Landau equation↗
NASA NTRS2007

Reply to "Comment on 'A Self-Consistent Model of the Interacting Ring Current Ions and Electromagnetic Ion Cyclotron Waves, Initial Results: Waves and Precipitation Fluxes' and 'Self-Consistent Model of the Magnetospheric Ring Current and Propagating Electromagnetic Ion Cyclotron Waves: Waves in Multi-Ion Magnetosphere' by Khazanov et al. et al."

It is well-known that the effects of electromagnetic ion cyclotron (EMIC) waves on ring current (RC) ion and radiation belt (RB) electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wavenormal angle, wave energy, and the form of wave spectral energy density. The consequence is that accurate modeling of EMIC waves and RC particles requires robust inclusion of the interdependent dynamics of wave growth/damping, wave propagation, and[ particles. Such a self-consistent model is being progressively developed by Khazanov et al. [2002, 2006, 2007]. This model is based on a system of coupled kinetic equations for the RC and EMIC wave power spectral density along with the ray tracing equations. Thome and Home [2007] (hereafter referred to as TH2007) call the Khazanov et al. [2002, 2006] results into question in their Comment. The points in contention can be summarized as follows. TH2007 claim that: (1) "the important damping of waves by thermal heavy ions is completely ignored", and Landau damping during resonant interaction with thermal electrons is not included in our model; (2) EMIC wave damping due to RC O + is not included in our simulation; (3) non-linear processes limiting EMIC wave amplitude are not included in our model; (4) growth of the background fluctuations to a physically significantamplitude"must occur during a single transit of the unstable region" with subsequent damping below bi-ion latitudes,and consequently"the bounce averaged wave kinetic equation employed in the code contains a physically erroneous 'assumption". Our reply will address each of these points as well as other criticisms mentioned in the Comment. TH2007 are focused on two of our papers that are separated by four years. Significant progress in the self-consistent treatment of the RC-EMIC wave system has been achieved during those years. The paper by Khazanov et al. [2006] presents the latest version of our model, and in this Reply we refer mostly to this paper.

Khazanov, G. V.↗
DOE OSTI2025

Anisotropic electron damping and energy gap in Bi 2 ⁢Sr 2 ⁢CaCu 2 ⁢O 8+𝛿

The many-body electron-electron interaction in cuprates causes broadening of the electronic bands in 𝒌 space, leading to a deviation from the standard Fermi liquid. While a 𝒌-dependent anisotropic electronic scattering (𝒌-DAES) has been assessed by photoemission, its fingerprint in 𝑸 space has been scarcely considered. Here, we explore the 𝑸-dependent electron dynamics in optimally doped Bi 2⁢ Sr 2 ⁢CaCu 2 ⁢O 8+𝛿 through the evolution of low-energy charge excitations as measured by resonant inelastic x-ray scattering (RIXS). In the normal state, the RIXS spectra display a continuum of excitations down to 0 meV, while the superconducting state features a spectral weight suppression below 80 meV without any enhancement at higher energies. To interpret the energy and 𝑸 evolution of our data, we introduce a phenomenological expression of the charge susceptibility by including the 𝒌-DAES. We show that only the charge susceptibility with 𝒌-DAES captures the RIXS data, highlighting the importance of 𝒌-DAES when describing the 𝑸 dependence of charge excitations from 0 to a few eV scale. Furthermore, we also find that the inclusion of 𝒌-DAES is essential when quantitative parameters such as the electronic energy gap are extracted from RIXS data.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low-Loss Charge Transfer Plasmons in Graphene/α-RuCl 3 Heterostructures Below 40 K

Charge transfer at material interfaces governs a wide range of physical properties, from electronic band structures to emergent collective excitations. In two-dimensional (2D) material heterostructures, charge transfer phenomena play important roles in enabling novel quantum phases, proximity effects, and tunable plasmonic responses. One representative charge transfer interface is formed between α-RuCl 3 , a van der Waals material with high electron affinity, and graphene. Significant charge transfer across this interface induces the formation of charge-transfer plasmon polaritons (CPPs), hybrid excitations between light and charge oscillations. However, previous studies found that as the charge transfer process takes place, α-RuCl 3 becomes lossy, which limits the quality factor of CPPs. Here, we investigate CPPs down to 10 K using a home-built scattering-type scanning near-field optical microscope (s-SNOM) optimized for low-temperature measurements. Our study reveals a dramatic suppression of plasmon loss channels below 40 K, contributing to a significant enhancement in the plasmonic quality factor. This reduction in loss is likely attributed to the blue shift of the correlation-induced Mott gap in α-RuCl 3 with decreasing temperature, along with the reduction of phonon scattering at low temperature. In conclusion, our results highlight the potential of using s-SNOM and CPPs to study complex 2D interfaces and reveal correlated electron dynamics in the underlying material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Practical Framework for Simulating Time-Resolved Spectroscopy Based on a Real-Time Dyson Expansion

Time-resolved spectroscopy is a powerful tool for probing electron dynamics in molecules and solids, revealing transient phenomena on subfemtosecond time scales. The interpretation of experimental results is often enhanced by parallel numerical studies, which can provide insight and validation for experimental hypotheses. However, developing a theoretical framework for simulating time-resolved spectra remains a significant challenge. The most suitable approach involves the many-body nonequilibrium Green's function formalism, which accounts for crucial dynamical many-body correlations during time evolution. While these dynamical correlations are essential for observing emergent behavior in time-resolved spectra, they also render the formalism prohibitively expensive for large-scale simulations. Substantial effort has been devoted to reducing this computational cost─through approximations and numerical techniques─while preserving the key dynamical correlations. The ultimate goal is to enable first-principles simulations of time-dependent systems ranging from small molecules to large, periodic, multidimensional solids. Here, in this perspective, we outline key challenges in developing practical simulations for time-resolved spectroscopy, with a particular focus on Green's function methodologies. We highlight a recent advancement toward a scalable framework: the real-time Dyson expansion (RT-DE) [Phys. Rev. Lett. 2024, 133, 226902]. We introduce the theoretical foundation of RT-DE and discuss strategies for improving scalability, which have already enabled simulations of system sizes beyond the reach of previous fully dynamical approaches. We conclude with an outlook on future directions for extending RT-DE to first-principles studies of dynamically correlated, nonequilibrium systems.

Reeves, Cian C. [Univ. of California, Santa Barbar↗
DOE OSTI2024

An Attractive Way to Correct for Missing Singles Excitations in Unitary Coupled Cluster Doubles Theory

Coupled cluster methods based exclusively on double excitations are comparatively “cheap” and interesting model chemistries, as they are typically able to capture the bulk of the dynamic electron correlation effects. The trade-off in such approximations is that the effect of neglected excitations, particularly single excitations, can be considerable. Using standard and electron-pair-restricted T 2 operators to define two flavors of unitary coupled cluster doubles (UCCD) methods, we investigate the extent to which missing single excitations can be recovered from low-order corrections in many-body perturbation theory (MBPT) within the unitary coupled cluster (UCC) formalism. Here, our analysis includes the derivations of finite-order UCC energy functionals, which are used as a basis to define perturbative estimates of missed single excitations. This leads to the novel UCCD[4S] and UCCD[6S] methods, which consider energy corrections for missing single excitations through fourth- and sixth-order in MBPT, respectively. We also apply the same methodology to the electron-pair-restricted ansatz, but the improvements are only marginal. Our findings show that augmenting UCCD with these post hoc perturbative corrections can lead to UCCSD-quality results.

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

Controlling rotational air lasing lineshape by carrier-envelope offset phase

The carrier-envelope offset phase (CEP) of a few-cycle optical pulse is commonly used to control electron dynamics on the attosecond timescale, whereas lasing spectra from transitions between rotational states are generally emitted over much longer durations, typically nanoseconds. Here, we demonstrate CEP control of the rotational lasing spectra corresponding to the transition from B 2 Σ$^+_u$ to X 2 Σ$^+_g$ (1) in N$^+_2$ cations, transforming its lineshape from a symmetric Lorentzian profile to an asymmetric Fano type–and vice versa. This lineshape modulation arises from the interference between the B-X coherence initiated by the main pulse and the supercontinuum (self seed) by self-phase modulation, resembling an “f-to-3f" interferometry. Additionally, for lasing lines with lower rotational quantum numbers, we observe a stronger coupling between adjacent lasing peaks, which originates from the amplification of both even- and odd-order rotational coherent emission lines. Our study presents a general framework for controlling lasing lineshapes and provides new insights into sub-optical-cycle dynamics in air lasing.

atomic and molecular interactions with photons↗
DOE OSTI2025

Extreme-ultraviolet spatiotemporal vortices via high harmonic generation

Spatiotemporal optical vortices (STOVs) are space–time structured light pulses with a unique topology that couples spatial and temporal domains and carry transverse orbital angular momentum (OAM). Up to now, their generation has been limited to the visible and infrared regions of the spectrum. During the last decade, it was shown that through the process of high-order harmonic generation, it is possible to upconvert spatial optical vortices that carry longitudinal OAM from the near-infrared into the extreme-ultraviolet (EUV), thereby producing vortices with distinct femtosecond and attosecond structure. In this work, we demonstrate theoretically and experimentally the generation of EUV spatiotemporal and spatiospectral vortices using near-infrared STOV driving laser pulses. Here, we use analytical expressions for focused STOVs to perform macroscopic calculations of high-order harmonic generation that are directly compared to the experimental results. As STOV beams are not eigenmodes of propagation, we characterize the highly charged EUV STOVs in both the near and far fields to show that they represent conjugated spatiotemporal and spatiospectral vortex pairs. Our work provides high-frequency light beams topologically coupled at the nanometre/attosecond scales domains with transverse OAM that could be suitable to explore electronic dynamics in magnetic materials, chiral media and nanostructures.

High-harmonic generation↗