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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Real-time reconstruction and control of pedestal-top electron density using RMP and gas puff at KSTAR

We report the experimental results of controlling the pedestal-top electron density by applying resonant magnetic perturbation (RMP) with in-vessel control coils and the main gas puff in the 2024-2025 KSTAR experimental campaign. The density is reconstructed using a parameterized $ψ_N$ grid and five channels of line-averaged density measured by the two-colored interferometer (TCI). The reconstruction procedure is accelerated by deploying a multi-layer perceptron to run in approximately 120 µ s and is sufficiently fast for real-time control. A proportional-integral controller was adopted, with the controller gains estimated from the system identification procedure. The experimental results demonstrate that the developed controller can follow a dynamic target while exclusively using both actuators. The absolute percentage errors between the electron density at $ψ_N$ = 0.89 and the target were approximately 1.5% median and a 2.5% average, respectively. The developed controller can even lower the density by using the pump-out mechanism under RMP, and it can follow a more dynamic range of density targets than a single actuator controller. The developed controller will enable experimental scenario exploration within a shot by dynamically setting the density target or maintaining a constant electron density within a discharge.

EFIT↗
DOE OSTI2025

Development of a wide bandwidth heterodyne dispersion interferometer for electron density measurement of atmospheric pressure plasmas

One of the challenges of electron density measurements of an atmospheric pressure plasma (APP) with a laser interferometer is the significant and unwanted phase shift caused by changes in the neutral gas density. These unwanted phase shifts can be mitigated and plasma density measured using an interferometer architecture called a dispersion interferometer (DI). A DI is composed of two nonlinear orientation patterned GaAs crystals for frequency doubling and measures the phase shift induced by a plasma in the interference signal between two second-harmonic beams. Measurement of plasma dynamics or a short plasma pulse in less than a millisecond is enabled with heterodyne detection in a DI using an acousto-optic cell with a frequency of 40 MHz. This heterodyne DI (HDI) is targeted to measure APPs in an electron density range of 10 20 –10 24 m −3 . Finally, the HDI achieves a line-integrated density resolution of 2 × 10 15 m −2 (a phase resolution of 0.005°) with a time constant of 1 μs using ensemble averaging techniques.

atmospheric pressure plasma↗
DOE OSTI2024

The Electron‐Density Distribution of UCl 4 and Its Topology from X‐ray Diffraction

Abstract The chemistry of electrons in actinide complexes and materials is still poorly understood and represents a serious challenge and opportunity for experiment and theory. The study of the electron density distribution of the ground state of such systems through X‐ray diffraction represents a unique opportunity to quantitatively investigate different chemical bonding interactions at once, but was considered “almost impossible” on heavy‐atom systems, until very recently. Here, we present a combined experimental and theoretical investigation of the electron density distribution in UCl_ 4 crystals and comparison with the previously reported spin density distribution from polarized neutron diffraction. All approaches provide a consistent picture in terms of electron and spin density distribution, and chemical bond characterization. More importantly, the synergy between experiments and quantum‐mechanical calculations allows to highlight the remarkable sensitivity of X‐ray diffraction to electrons in materials.

Chemistry↗
DOE OSTI2025

Analyzing LF/VLF Lightning Waveforms to Estimate D-region Electron Density Profiles

Lightning waveforms in the low frequency (LF; 30-300 kHz) and the very low frequency (VLF; 3-30 kHz) bands can be exploited to produce data-driven ionospheric D-region electron density profile (EDP) estimates with significantly higher spatial and temporal coverage than previously available. The lightning waveforms used in this paper are signals detected in the LF/VLF of negative cloud-to-ground lightning by the Earth Networks Total Lightning Detection Network. Each waveform contains a ground wave and a time-delayed ionospheric reflection. The time delay between the ground wave and ionospheric reflection has previously been used to estimate a single specular reflection altitude, where LF/VLF emissions are reflected by the ionosphere. Here, we expand upon previous methods to include filtering and spectral analysis, and account for oblique propagation to produce higher-order estimates for reflection altitudes and corresponding electron densities. Once estimated, reflection altitudes and corresponding electron densities can be used to derive parameters β and h’, which define an EDP for the D-region. In this study, the lightning waveform (LW) analysis is demonstrated using a single representative 24-hour dataset over the Southeast United States, and then extended to a total of 10 separate datasets with varying locations and ionospheric conditions. The LW-derived D-region EDPs are in agreement with predictions made by the Faraday International Reference Ionosphere model, and the LW EDPs β and h’ values are consistent with previous LF/VLF-derived estimates.

D-region ionosphere↗
DOE OSTI2025

Comparison of laser-produced plasma spatio-temporal electron density evolution measured using interferometry with simulation results

Due to the difficulties associated with experimental measurements of laser-produced plasma (LPP) properties during the earliest stages of plasma evolution, radiation hydrodynamic codes are often used. However, although these codes have been extensively validated in the higher intensity regimes, validation at low to moderate intensities has been limited. In this study, the spatio-temporal electron density evolution in an LPP generated at moderate laser intensities and at various laser wavelengths was validated against the FLASH code for times up to 20 ns. The LPP was generated by focusing the fundamental and various harmonics radiation (1064, 532, and 266 nm) from a 6 ns full width half maximum Nd:YAG laser, at a laser intensity of 10 GW cm -2 , onto a copper target. The spatio-temporal density evolution of the expanding plasma was analyzed using Nomarski interferometry. Experimental measurements were found to be consistent with FLASH simulations, and the dependence of electron densities on wavelength was found to be in agreement with analytical models, varying as n e ∝ λ -0.7 . However, slight differences were noted in the widths and shape functions of the experimental and simulated electron density profiles.

2D fast imaging↗
DOE OSTI2025

Design of a correlation reflectometer radiometer diagnostic and measurements of the electron density–temperature cross-phase angle in the H-mode pedestal with small edge localized modes at ASDEX Upgrade

This work presents the hardware design and first results from a newly commissioned correlation reflectometer radiometer diagnostic that measures the cross-phase angle between electron density and temperature fluctuations in ASDEX Upgrade plasmas. This diagnostic employs cross correlations between signals measured by a tunable, continuous wave, perpendicular incidence, fluctuation reflectometer, and a 24-channel radiometer sharing the same line of sight. Novel measurements in the pedestal of a helium H-mode plasma with small edge localized modes show changes in the cross-phase angle between the electron density and temperature fluctuations from ∼90° to 120°, suggesting changes in the properties of the turbulence driving transport in the plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Reconstruction of 2D line-integrated electron density using angular filter refractometry and a fast marching Eikonal solver

Refraction of an optical probe beam by a plasma can be measured with angular filter refractometry (AFR), which produces an image of the beam’s 2D spatial profile that contains intensity contours corresponding to curves of constant refraction angle. Further analysis is required to reconstruct the underlying line-integrated electron density. Most prior efforts to calculate density from AFR data have been limited to 1D analysis or forward-fitting techniques. Here, in this paper, we detail the use of a fast-marching Eikonal solver to directly invert AFR data and obtain the full 2D line-integrated electron density. The analysis method is first verified with synthetic data and then applied to experimental measurements of single and colliding plasma plumes collected at the OMEGA EP Laser Facility. The calculated densities agree with 1D results and are shown to be consistent with the original AFR measurements via forward modeling. We also discuss ways to improve the precision of this technique.

McCluskey, B. [Princeton Univ., NJ (United States)↗
DOE OSTI2026

Dose-dependent structural and electron-density features in the lytic polysaccharide monooxygenase NcAA9D

Structural studies of copper-containing lytic polysaccharide monooxygenases (LPMOs) by X-ray crystallography are often complicated by radiation damage. In this study, we analyze a series of 36 X-ray crystal structures of NcAA9D, a Neurospora crassa AA9-family LPMO, determined from data collected at cryogenic temperature from a single crystal to investigate the progressive effects of radiation damage at the active site of this enzyme. We report new insights into the dose-dependence of active-site geometry in LPMOs and utilize the unique pre-bound dioxygen site of NcAA9D to analyze the impact of X-ray dose on the electron density of this species. It is well established that photoreduction of the LPMO active-site copper(II) leads to expulsion of its water ligands. We further characterize this displacement and the corresponding electron-density smearing, a phenomenon that can lead to the erroneous modeling of copper-bound dioxygen species. These findings suggest that radiation-dose series collected from a single crystal provide invaluable data to support unambiguous assignment of radiation-sensitive intermediates at the active site of LPMOs and other radiation-sensitive redox enzymes.

Miller, Samuel [ORNL] (ORCID:0009000459491817)↗
DOE OSTI2025

Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V emb , determined via functional optimization. The optimized effective potential (OEP) process used to optimize V emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H 2 dissociative adsorption on a Cu(111) surface, H 2 O adsorption on a Pt(111) surface, and aqueous [Ca 2+ –SO 4 2– ] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V emb is much more expensive than subsequent embedded high-level electron correlation calculations.

approximation↗
DOE OSTI2025

The separatrix electron density in JET, ASDEX upgrade and alcator C-Mod H-mode plasmas: A common evaluation procedure and correlation with engineering parameters

The separatrix electron density is an important parameter for core-edge scenario integration in tokamak devices, as it influences plasma confinement, divertor detachment and disruption avoidance. This quantity has been measured in H-mode discharges on JET, ASDEX Upgrade and Alcator C-Mod by applying the same fitting function to Thomson scattering measurements, and by employing the same analysis technique based on scrape-off layer power balance. To estimate the power crossing the separatrix, the inter-ELM time derivative of the plasma energy d W /d t has been experimentally evaluated and found to be approximately a constant fraction of the absorbed heating power. Correlations between n e,sep and engineering parameters have been investigated, revealing that n e,sep scales with the divertor neutral pressure p 0,div in a similar manner across all devices. Additionally, when n e,sep is normalized to the obtained n e,sep dependency, no clear correlation with the plasma current is found. These observations are in agreement with the 2-point model, which suggests that the upstream separatrix density is mainly set by the recycling at the divertor target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Effect of resistivity on poloidal asymmetries in electron density in the edge and scrape off layer in 3D full-F gyro-fluid simulations with FELTOR

In this contribution, we analyze the poloidal asymmetries in electron density in the edge and scrape-off layer (SOL) in a COMPASS-sized, diverted tokamak with the 3D full-F, isothermal, electromagnetic, and gyro-fluid model FELTOR. The study is performed for different simulations that span over 2 orders of magnitude in resistivity. The poloidal asymmetries of density are evaluated in the edge and the SOL relative to the outer midplane (OMP), where the highest densities are usually found. In the closed magnetic surfaces, the relative poloidal asymmetry with respect to the OMP is not larger than 20% independently of the plasma resistivity. For the open field lines in the SOL, the relative density asymmetry can range from 55% for the highest resistivity to around 40% for the lowest. The lowest densities inside the separatrix are found between the inner midplane and the top of the magnetic configuration, away from the X-point. In the SOL it is usually close to the X-point in the high field side. The observations in the closed field lines are consistent with ballooning transport but in the SOL oppose experimental evidence for high-density plasmas. In conclusion, this indicates the necessity for more complex physics to reproduce the experimental observations in the SOL for higher density plasmas, such as neutral-plasma dynamics and realistic divertor conditions.

3D full-f gyrofluid↗
DOE OSTI2025

Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we show that the electronic occupancy at the Fermi level, N(E f ), obtained from DOS is a key descriptor of alloy strength and ductility. Our comprehensive analysis of numerous body centered cubic (BCC) refractory high entropy alloys (RHEAs) shows an overwhelming correlation that low N(E f ) indicates strong bonds that have high stiffness resulting in high elastic constants. High bond stiffness indicates presence of covalent nature of bonds that are directional in nature resulting in resistance to deformation leading to high bulk (B) and shear (G) moduli. Consequently, N(E f ) provides a direct correlation to the tendency of alloy ductility evidenced in the Pugh ratio (G/B). As stiffer bonds result in lower local lattice distortion (LLD), N(E f ) are LLD are also found to be corelated which opens up a correlation to solid solution strengthening and yield strength. Thus, this work unveils fundamental correlations between N(E f ) and (1) elastic bond strength, (2) ductility, and (3) LLD. These correlations open opportunities for the design of high strength high ductile RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electron density measurements and calculations in a helium capacitively-coupled radio-frequency plasma

We report a comparison of inferred electron density (n e ) in a He capacitively-coupled plasma, deduced from laser-collision induced fluorescence measurements, with values computed using a hybrid simulation framework based on particle-in-cell/Monte Carlo collisions simulations and a fluid model for excited He atoms. The studies were carried out for gas pressures between 50 mTorr and 1000 mTorr and peak-to-peak radio-frequency (13.56 MHz) voltages between 150 V and 350 V, in a highly symmetric source equipped with plane-parallel electrodes. A good agreement is found between the experimental and modeling results for n e except at the lowest operating voltages and gas pressures. The (effective) electron temperature (T e ) values derived by the two methods agree as well reasonably within the plasma bulk. The simulation results are used to compare the density distributions of He + and various He excited levels and their major populating and de-populating channels at 100 mTorr and 1000 mTorr.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Optical and Plasmonic Properties of High-Electron-Density Epitaxial and Oxidative Controlled Titanium Nitride Thin Films

The present paper reports on the fabrication, detailed structural characterizations, and theoretical modeling of titanium nitride (TiN) and its isostructural oxide derivative, titanium oxynitride (TiNO) thin films that have excellent plasmonic properties and that also have the potential to overcome the limitation of noble metal and refractory metals. The TiNO films deposited at 700 °C in high vacuum conditions have the highest reflectance (R = ~ 95%), largest negative dielectric constant (ε 1 = –161), and maximal plasmonic figure of merit (FoM = –ε 1 /ε 2 ) of 1.2, followed by the 600 °C samples deposited in a vacuum (R = ~ 85%, ε 1 = –145, FoM = 0.8) and 700 °C–5 mTorr sample (R = ~ 82%, ε 1 = –8, FoM = 0.3). To corroborate our experimental observations, we calculated the phonon dispersions and Raman active modes of TiNO by using the virtual crystal approximation. From the experimental and theoretical studies, a multilayer optical model has been proposed for the TiN/TiNO epitaxial thin films for obtaining individual complex dielectric functions from which many other optical parameters can be calculated. The advantages of oxide derivatives of TiN are the continuation of similar free electron density as in TiN and the acquisition of additional features such as oxygen-dependent semiconductivity with a tunable bandgap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Regulation of Electron Cloud Density by Electronic Effects of Substituents to Optimize Photocatalytic H 2 Evolution of Carbon Dots

Carbon dots (CDs) have a wide light absorption range, which are promising candidates for photocatalytic water splitting H 2 evolution, but they show low activity for hydrogen evolution reaction (HER) due to the slow transfer efficiencies of photogenerated carriers. The electron cloud density of photocatalyst is essential for the separation and migration of photogenerated carriers. In this study, the effect mechanism of electron cloud density regulated by the substituents with different electronic effects on the photocatalytic HER of glucose-based CDs is clarified. CDs-SO 3 H and CDs-OH are first obtained by introducing electron-drawing group (–SO 3 H) and electron-donating group (–OH) using a tailoring post-processing strategy. Experimental results show that the H 2 yield catalyzed by CDs-SO 3 H is 89.95 µmol•g –1 in 4 h, which is about four times that of CDs, and 7.4 times that of CDs-OH. The –SO 3 H induces a much negative energy band and high electron cloud density on CDs edges, promoting the separation and transfer of photogenerated carriers; while the CDs-OH exhibits a high positive charge density and an upward energy band, hindering the surface complexation of electron-hole pairs and HER. Furthermore, this study will provide an insight into the design of CDs catalysts with efficient photocatalytic HER at a molecular level.

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

Analysis of correlations between intrinsic ductility and electronic density of states in refractory alloys

High entropy alloys (HEAs) correspond to a new and emerging class of materials that allows us to explore a large composition space to tune mechanical strength and thermal stability. Therefore, to design better alloys, it is important to scan the high-dimensional space of chemistry, composition and temperature. Here, to facilitate this search, we present a method to screen intrinsically ductile body centered cubic (BCC) refractory alloys from electronic structure calculations by using the density of states (DOS) at the Fermi level, g(μ F ). This correlation between intrinsic ductility and g(μ F ) is tested by analyzing group V (V, Nb, Ta) and VI (Mo, W) refractory metals, binary alloys, such as W-Nb, W-V, Mo-Nb and Mo-V, and refractory alloys for which experimental stress-strain measurements are available. In addition, we perform a high-throughput exploration of the entire composition space of a recently proposed alloy system, CrMoNbV, and identify compositions that exhibit high intrinsic ductility.

36 MATERIALS SCIENCE↗