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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Turbulent impurity transport simulations in Wendelstein 7-X plasmas

A study of turbulent impurity transport by means of quasilinear and nonlinear gyrokinetic simulations is presented for Wendelstein 7-X (W7-X). The calculations have been carried out with the recently developed gyrokinetic code stella. Different impurity species are considered in the presence of various types of background instabilities: ion temperature gradient (ITG), trapped electron mode (TEM) and electron temperature gradient (ETG) modes for the quasilinear part of the work; ITG and TEM for the nonlinear results. While the quasilinear approach allows one to draw qualitative conclusions about the sign or relative importance of the various contributions to the flux, the nonlinear simulations quantitatively determine the size of the turbulent flux and check the extent to which the quasilinear conclusions hold. Although the bulk of the nonlinear simulations are performed at trace impurity concentration, nonlinear simulations are also carried out at realistic effective charge values, in order to know to what degree the conclusions based on the simulations performed for trace impurities can be extrapolated to realistic impurity concentrations. The presented results conclude that the turbulent radial impurity transport in W7-X is mainly dominated by ordinary diffusion, which is close to that measured during the recent W7-X experimental campaigns. Finally, it is also confirmed that thermodiffusion adds a weak inward flux contribution and that, in the absence of impurity temperature and density gradients, ITG- and TEM-driven turbulence push the impurities inwards and outwards, respectively.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

An adjoint method for determining the sensitivity of island size to magnetic field variations

An adjoint method to calculate the gradient of island width in stellarators is presented and applied to a set of magnetic field configurations. The underlying method for calculation of the island width is that of Cary & Hanson ( Phys. Fluids B, vol. 3, issue 4, 1991, pp. 1006–1014) (with a minor modification), and requires that the residue of the island centre be small. Therefore, the gradient of the residue is calculated in addition. Both the island width and the gradient calculations are verified using an analytical magnetic field configuration introduced by Reiman & Greenside ( Comput. Phys. Commun. , vol. 43, issue 1, 1986, pp. 157–167). The method is also applied to the calculation of the shape gradient of the width of a magnetic island in a National Compact Stellarator Experiment (NCSX) vacuum configuration with respect to positions on a coil. A gradient-based optimization is applied to a magnetic field configuration studied by Hanson & Cary ( Phys. Fluids , vol. 27, issue 4, 1984, pp. 767–769) to minimize stochasticity by adding perturbations to a pair of helical coils. Although only vacuum magnetic fields and an analytical magnetic field model are considered in this work, the adjoint calculation of the island width gradient could also be applied to a magnetohydrodynamic (MHD) equilibrium if the derivative of the magnetic field, with respect to the equilibrium parameters, is known. Using the island width gradient calculation presented here, more general gradient-based optimization methods can be applied to design stellarators with small magnetic islands. Moreover, the sensitivity of the island size may itself be optimized to ensure that coil tolerances, with respect to island size, are kept as high as possible.

Physics↗
DOE OSTI2023

Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering

A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Here, using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Pore-Scale Transport Effects in Electrochemical CO 2 Reduction on Gold via Coupled Microkinetic-Transport Modeling

A pore-resolved modeling framework is developed to quantify how pore-scale transport affects the intrinsic microkinetics of CO 2 -to-CO on Au. A DFT-informed microkinetic model is coupled self-consistently to a Generalized-Modified Poisson–Nernst–Planck (GMPNP) transport description in a single, electrolyte-filled cylindrical pore, allowing local concentrations and potential to feed back into site-specific reaction rates. FIB-SEM is used to determine pore sizes within realistic electrode materials. Across pore diameters, d p = 10–6000 nm, the surface-averaged CO 2 reduction rate is systematically reduced relative to the ideal microkinetic baseline where mass transport is not accounted for; the effectiveness factor 𝜂 𝑠,CO 2 , which quantifies this ratio, decreases rapidly at more negative potentials and is about 1% near −1.0 V vs SHE due to reactant depletion. Spatial maps reveal pore-bulk alkalization that emerges at higher cathodic bias, with a small, near-wall pH dip due to electrostatic repulsion of hydroxide at the cathode interface. For a fixed aspect ratio L p /d p , narrower pores exhibit larger 𝜂 𝑠,CO 2 by shortening diffusion paths, whereas variations in the aspect ratio L p /d p play a secondary role. A dimensionless analysis (surface/bulk Damköhler numbers) delineates operating regimes. In conclusion, this work offers a concept for incorporating microkinetic models into homogenized porous-electrode models through effectiveness factors and pore-size distribution.

Au-catalyst↗
DOE OSTI2025

Giant Undulations Driven by Pitch‐Angle Scattering of Time Domain Structures Modulated by Plasmapause Surface Wave

Abstract Plasmapause surface waves (PSWs) near the plasmapause boundary are regarded to be the magnetospheric source of ionospheric auroral giant undulations (GUs) located at the equatorward boundary of diffuse aurora. However, the observational evidence of wave‐particle interaction connecting PSWs and GUs is absent. In this letter, we demonstrate GUs are driven by pitch‐angle scattering of time domain structures modulated by the PSWs, based on the conjugated ionospheric and magnetospheric observations. Specifically, ionospheric GUs are lighted by the pitch‐angle scattering of <1 keV thermal electron and ions and energetic ions with energy up to dozens of keV near the plasmapause. Further, the total fluxes during one PSW period and energy of scattered electron and ions determine the size and luminosity of GUs. Our research provides observational evidence that PSWs cause periodic electron precipitation via modulating the time domain structures rather than the previously predicted chorus or electron cyclotron harmonic waves.

Zhou, Yi‐Jia [Weihai Institute for Interdisciplina↗
DOE OSTI2025

Machine learning-assisted profiling of a kinked ladder polymer structure using scattering

Ladder polymers consisting of fused rings in the backbone have very limited conformational freedom, which results in very different properties from traditional linear polymers. However, accurately determining their size and chain conformations from solution scattering remains a challenge. Their chain conformations of kinked ladder polymers are largely governed by the structures and relative orientations or configurations of the repeat units, unlike conventional polymer chains whose bending angles between repeat units follow a unimodal Gaussian distribution. Meanwhile, traditional scattering models for polymer chains do not account for these unique structural features. This work introduces a novel approach that integrates machine learning with Monte Carlo simulations to construct a model that can describe the geometry of a type of kinked CANAL ladder polymers. We first develop a Monte Carlo simulation model for sampling the configuration space of CANAL ladder polymers, where each repeat unit is modeled as a biaxial segment. Then, we establish a machine learning-assisted scattering analysis framework based on Gaussian Process Regression. Finally, we conduct small-angle neutron scattering experiments on a CANAL ladder polymer solution to apply our approach. Our method uncovers structural features of such ladder polymers that conventional methods fail to capture.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2021

Using neutrons and x rays to measure plasma conditions in a solid sphere of deuterated polyethylene compressed to densities of 35 g/cc at temperatures of 2 keV and pressures of 40 Gbar

This paper describes an experiment that shock compresses the center of a solid deuterated polyethylene sphere, CD 2 , to densities of 35 g/cc and temperatures of 2 keV with corresponding pressure of 40 Gbar. The design employs a strong spherically converging shock launched through a solid ball of material using a Hohlraum radiation drive. As the shock coalesces at the center it produces a hot spot that we characterize by measuring the x-ray self-emission and 2.45 MeV neutrons emitted. Two-dimensional images and time-resolved measurements of the x rays emitted determine the size and time duration of the hot spot, leading to an estimated 2k eV electron temperature. The neutron time of flight spectrometer measures an average ion temperature of 1.06 ± 0.15 keV and neutron yield of 7.0 (±0.5) × 10 9 DD neutrons. Our new distribution function tool enables us to create a forward model of the experimental data based on 1D radiation-hydrodynamic simulations, leading to a better understanding of the plasma conditions that produce the measured neutrons and x rays. Furthermore, our simulations indicate that the x rays are produced in a short-lived hot-dense core over tens of picoseconds, whereas the neutron emission continues for about 200 ps, as the hot core starts to expand, thereby leading to a lower mean temperature of the plasma during neutron production. This finding is in agreement with the experimental data, and we therefore conclude that the forward-modeling is a useful tool for inferring the conditions of the hot spot in a laser-driven implosion during burn.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Sneaking in SpyCatcher using cell penetrating peptides for in vivo imaging

Abstract In vivo imaging of protein complexes is a powerful method for understanding the underlying biological function of these key biomolecules. Though the engineering of small, high affinity nanobodies have become more prevalent, the off-rates of these tags may result in incomplete or partial labeling of proteins in live cells. The SpyCatcher003 and SpyTag split protein system allow for irreversible, covalent binding to a short target peptide unlike nanobody-affinity based probes. However, delivering these tags into a cell without disrupting its normal function is a key challenge. Cell penetrating peptides (CPPs) are short peptide sequences that facilitate the transduction of otherwise membrane-impermeable ‘cargo’ , such as proteins, into cells. Here we report on our efforts to engineer and characterize CPP-SpyCatcher003 fusions as modular imaging probes. We selected three CPPs, CUPID, Pentratin, and pVEC, to engineer fusion protein probes for superresolution microscopy, with the aim to eliminate prior permeabilization treatments that could introduce imaging artifacts. We find that fusing the CPP sequences to SpyCatcher003 resulted in dimer and multimer formation as determined by size exclusion chromatography, dynamic light scattering, and SDS resistant dimers on SDS-PAGE gels. By isolating and labeling the monomeric forms of the engineered protein, we show these constructs retained their ability to bind SpyTag and all three CPP sequences remain membrane active, as assessed by CD spectroscopy in the presence of SDS detergent. Using fluorescence and super resolution Lattice structured illumination microscopy (Lattice SIM) imaging we show that the CPPs did not enhance uptake of SpyCatcher by E. coli, however with Caulobacter crescentus cells, we show that Penetratin, and to a lesser degree CUPID, does enhance uptake. Our results demonstrate the ability of the CPP-SpyCatcher003 to label targets within living cells, providing the groundwork for using split protein systems for targeted in vivo imaging.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Probing charge density wave phases and the Mott transition in 1 T -TaS 2 by inelastic light scattering

We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T - TaS 2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P$\bar3$ symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Ω gap ≈ 170 – 190 meV, and track its temperature dependence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Universal and nonuniversal features of Bardeen-Cooper-Schrieffer theory with finite-range interactions

Here, we study analytic solutions to the Bardeen-Cooper-Schrieffer (BCS) gap equation for isotropic superconductors with finite-range interaction potentials over the full range of temperatures from absolute zero to the superconducting critical temperature 0 ≤ T ≤ T c . Using these solutions Δ (ε,T), we provide a proof of the universality of the temperature dependence of the BCS gap ratio at the Fermi level Δ (ε = 0,T)/T c . Moreover, by examining the behavior of this ratio as a function of energy ε, we find that nonuniversal features emerge away from the Fermi level, and these features take the form of a temperature-independent multiplicative factor F(ε), which is equal to Δ (ε,T)/Δ(ε = 0,T) up to exponentially small corrections, i.e., the error terms vanish like e -1/λ in the weak-coupling limit λ → 0. We discuss the model-dependent features of both F(ε) and T c , and we illustrate their behavior focusing on several concrete examples of physically relevant finite-range potentials. Comparing these cases for fixed coupling constants, we highlight the importance of the functional form of the interaction potential in determining the size of the critical temperature and provide guidelines for choosing potentials which lead to higher values of T c . We also propose experimental signatures which could be used to probe the energy dependence of the gap and potentially shed light on the underlying mechanisms giving rise to superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Interplay of effects of neutron skins in coordinate space and proton skins in momentum space on emission of hard photons in heavy-ion collisions near the Fermi energy

Within an isospin- and momentum-dependent Boltzmann-Uehling-Uhlenbeck transport model, we investigate the hard photons emission from neutron-proton bremsstrahlung in the reaction system of 208 Pb + 208 Pb around Fermi energy. Effects of neutron skins in coordinate (r) space and proton skins in momentum (k) space on the time evolution, the angular distribution, and the transverse momentum spectra of hard photons with different energies are studied. It is shown that the emission of direct hard photons is sensitive to the neutron skin, which has larger effects for more energetic hard photons. Meanwhile, we find that the proton skins have an important influence on the emission of direct hard photons, and its effect is actually even larger than that of neutron skins. Furthermore, it needs to take the effect of proton skins into account when we determine the size of neutron skins by comparing transport mode predictions of hard photons with the corresponding experimental measurements.

190 ≤ A ≤ 219↗
DOE OSTI2025

Correlation effects in magic-angle twisted bilayer graphene: An auxiliary-field quantum Monte Carlo study

Magic-angle twisted bilayer graphene (MATBG) presents a fascinating platform for investigating the effects of electron interactions in topological flat bands. The Bistritzer-MacDonald (BM) model provides a simplified quantitative description of the flat bands. Introducing long-range Coulomb interactions leads to an interacting BM (IBM) Hamiltonian, a momentum-space continuum description which offers a very natural starting point for many-body studies of MATBG. Accurate and reliable many-body computations in the IBM model are challenging, however, and have been limited mostly to special fillings or smaller lattice sizes. We employ a state-of-the-art auxiliary-field quantum Monte Carlo (AFQMC) method to study the IBM model, which constrains the sign problem to enable accurate treatment of large system sizes. We determine ground-state properties and quantify errors compared to mean-field theory calculations. Our calculations identify correlated metal states and their competition with the insulating Kramers intervalley-coherent state at both half-filling and charge neutrality. Additionally, we investigate one- and three-quarter fillings, and examine the effect of many-body corrections beyond single Slater determinant solutions. We discuss the effect that details of the IBM Hamiltonian have on the results, including different forms of double-counting corrections, and the need to establish and precisely specify many-body Hamiltonians to allow more direct and quantitative comparisons with experiments in MATBG. Published by the American Physical Society 2025

Xiao, Zhi-Yu (ORCID:0000000219531579)↗
DOE OSTI2021

Laminated Permanent Magnets Enable Compact Magnetic Components in Current Source Converters

Magnetic components play a key role in determining the size, cost, efficiency of a power converter. They are more significant in current source converters, where the dc-link energy is stored in an inductor/transformer. In such cases, the magnetics have a predominantly DC flux, superimposed by an AC flux at switching frequency. Previously, permanent magnets have been proposed to offset the DC flux and thereby reduce the size, cost, and losses of the inductors/transformers. This paper starts by analyzing the issue of eddy currents when using such standard permanent magnets, especially in medium frequency applications, making them practically unusable. Alternatively, the paper proposes the use of laminated permanent magnets to reduce these eddy currents and thereby realize the benefits of offsetting the DC flux to reduce the size, cost, and loss of inductors/transformers. Using a soft-switching solid-state transformer as an example, experimental results are presented to show the impact of eddy currents in standard permanent magnets when used with a medium frequency transformer. Here, experimental results showing the benefits of using laminated magnets in reducing the eddy currents are presented.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Fault isolation and fault-tolerant control for Takagi-Sugeno fuzzy time-varying delay stochastic distribution systems

A fault isolation, estimation, and fault-tolerant control (FTC) scheme for nonlinear time-varying delay stochastic distribution control systems was presented in this paper. The Takagi-Sugeno fuzzy model was adopted to approach the nonlinear dynamics of time-varying delay systems. According to the output equivalence principle and Laplace transformation, an augmented state vector was given to solve the time-varying delay problem. When multiple actuator faults and interference occur simultaneously, fault detection, isolation and fault estimation was designed to obtained the fault information. To decouple faults and obtain the value and location information of the fault, the system was separated into two parts through the designed multiple conversion matrices, in which one subsystem was only affected by one actuator fault. This has simplified the design of fault isolation and estimation. A adaptive observer for fault estimation was given. Then, fault information such as the time, location, and size was determined. The observer gain matrices were calculated using linear matrix inequality (LMI). When a fault was detected and diagnosed, a FTC algorithm was devised using the proportional-integral control scheme to compensate the fault as much as possible. It has been shown that even if multiple faults actuator occurred simultaneously, the FTC controller still ensured the output probability density function of the system traced the desired probability density function when a fault occurred. Finally, the expected results were obtained through the simulation example, which confirmed the effectiveness of the method.

42 ENGINEERING↗
DOE OSTI2022

MatLab Package for Whispering Gallery Mode Data

Dye-doped whispering gallery mode resonator (WGMR) microspheres yield highly structured emission spectra that are extremely sensitive to their environment and are of intense interest for use in a variety of sensing applications. Efforts to leverage the unique sensitivities of WGMRs have relied on stringent experimental requirements to correlate specific spectral shifts/changes to an analyte/stimulus such as 1) precise positional knowledge, 2) reference spectra for each microsphere, and 3) high mechanical stability. Consequently, these can hinder adequate mixing or incorporation of analytes and creates challenges for remote sensing. The MATLAB codes provided here are to be used in conjunction with a continuous flow technique for measuring WGM spectra of dye-doped microspheres suspended in solution. One MATLAB script, smooths the data, automatically baseline corrects it to isolate the whispering gallery modes (WGM) from the unwanted bulk emission, and assesses the similarity of each spectrum to aid in selecting a set of unique WGM spectra for further analysis. The next script is designed to analyze WGM spectra to determine the size of the resonator and the refractive index (RI) of its local environment without a priori knowledge of the individual microsphere. The final script allows the user to cluster spheres based on the product of their RI and radius and the contrast ratio of the RI of the sphere material and that of its environment by using a shared nearest neighbor spectral clustering algorithm.

Lilley, Laura↗
DOE OSTI2022

Development of fast-running eighth core nodal solution

A fast-running, eighth-core solution technique has been developed for the quick core calculations in ANC, the Westinghouse core analysis code based on the nodal expansion method, and the BEACON{sup TM} Core Monitoring System (BEACON). This technique, referred to as 'Fast Eighth' (Fast8), enables users to obtain satisfactory macroscopic core calculation results such as reactivity, axial offset and assembly power much more quickly than calculations performed in the standard full-core or quarter-core geometry. Fast8 uses three techniques: folding the radial geometry into eighth-core geometry, reducing the axial geometry into a coarse axial mesh geometry, and smearing the spacer grids into nodes on-the-fly after the first calculation in the standard geometry. These geometry adjustments in Fast8 contribute to the reduction of the number of neutronic and material nodes while maintaining the reaction rates in each node. The axial mesh condition dependency in Fast8 is investigated in a xenon transient calculation in single assembly geometry, and the Fast8 maximum axial mesh size is determined based on these results. Fast8 is then applied to the load swing calculation, and the results are compared with the reference, full-core geometry, solution. The critical boron concentration and axial offset of Fast8 show good agreement with the reference solutions, and that Fast8 is a good technique for obtaining macroscopic core calculation results in significantly shorter time. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Integrating collapsible plasmonic gaps on near-field probes for polarization-resolved mapping of plasmon-enhanced emission in 2D material

Scanning near-field optical microscopy (SNOM) is an important technique used to study the optical properties of material systems at the nanoscale. In previous work, we reported on the use of nanoimprinting to improve the reproducibility and throughput of near-field probes including complicated optical antenna structures such as the ‘campanile’ probe. However, precise control over the plasmonic gap size, which determines the near-field enhancement and spatial resolution, remains a challenge. Here, we present a novel approach to fabricating a sub-20 nm plasmonic gap in a near-field plasmonic probe through the controlled collapse of imprinted nanostructures using atomic layer deposition (ALD) coatings to define the gap width. The resulting ultranarrow gap at the apex of the probe provides a strong polarization-sensitive near-field optical response, which results in an enhancement of the optical transmission in a broad wavelength range from 620 to 820 nm, enabling tip-enhanced photoluminescence (TEPL) mapping of 2-dimensional (2D) materials. We demonstrate the potential of this near-field probe by mapping a 2D exciton coupled to a linearly polarized plasmonic resonance with below 30 nm spatial resolution. This work proposes a novel approach for integrating a plasmonic antenna at the apex of the near-field probe, paving the way for the fundamental study of light-matter interactions at the nanoscale.

Zhou, Junze (ORCID:000000020682767X)↗