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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 OSTI2022

Revisiting the Hail Radar Reflectivity–Kinetic Energy Flux Relation by Combining T-Matrix and Discrete Dipole Approximation Calculations to Size Distribution Observations

The retrieval of hail kinetic energy with weather radars or its simulation in numerical models is challenging because of the shape complexity and variable density of hailstones. We combine 3D scans of individual hailstones with measurements of the particle size distributions (PSD) and T-matrix calculations to understand how hail reflectivity Z changes when approximating hailstones as spheroids, as compared to the realistic shapes obtained by 3D scanning technology. Additionally, recent terminal velocity relations are used to compare Z to the hail kinetic energy flux E ˙ . We parameterize the hail backscattering cross sections at L, S, C, and X bands as a function of size between 0.5 and 5.0 cm, matching the range of the observed PSDs. The scattering calculations use the T-matrix method for size parameters below 1.0 and the discrete dipole approximation (DDA) method otherwise. The DDA calculations are done for 48 digital models of realistic hailstones of sizes between 1 and 5 cm. The DDA cross sections are calculated for multiple orientations and averaged assuming a fully random orientation distribution to provide a single value per hailstone. The T-matrix reflectivity assuming solid ice spheres presents negligible differences to DDA results for size parameters below 1.0. Therefore, T matrix was used to fill in the gaps left by the DDA calculations. The results are mapped to the same size bins of the observed PSDs, allowing the calculation of the radar reflectivity. This is then correlated to E ˙ , allowing a potential improvement of past retrieval methods of E ˙ from Z in multiple wavelengths.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Nanoscale Mapping and Defect-Assisted Manipulation of Surface Plasmon Resonances in 2D Bi 2 Te 3 /Sb 2 Te 3 In-Plane Heterostructures

Here, the Bi 2 Te 3 /Sb 2 Te 3 in-plane heterostructure is reported as a low-dimensional tunable chalcogenide well suited as plasmonic building block for the visible-UV spectral range. Electron-driven plasmon excitations of low-dimensional Bi 2 Te 3 /Sb 2 Te 3 are investigated by monochromated electron energy loss spectroscopy spectrum imaging. To resolve the nanoscale spatial distribution of various local plasmonic resonances, singular value decomposition is used to disentangle the spectral data and identify the individual spectral contributions of various corner, edge, and face modes. Furthermore, defect-plasmon interactions are investigated both for nanoscale intrinsic and thermally induced extrinsic polygonal defects (in situ sublimation). Signature of defect-induced red shift ranging from a several hundreds of millielectronvolts to a few electronvolts, broadening of various plasmon response, together with selective enhancement and significant variations in their intensity are detected. This study highlights the presence of a heterointerface and identifies defects as physical tuning pathways to modulate the plasmonic response over a broad spectral range. Finally, the experimental observations are compared qualitatively and validated with numerical simulations using the electron-driven discrete dipole approximation. Low-dimensional Bi 2 Te 3 /Sb 2 Te 3 as a less explored plasmonic system holds great promises as emerging platform for integrated plasmonics. Furthermore, introducing controlled structural defects can open the door for nanoengineering of plasmonic properties in such systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transfer learning for metamaterial design and simulation

Abstract We demonstrate transfer learning as a tool to improve the efficacy of training deep learning models based on residual neural networks (ResNets). Specifically, we examine its use for study of multi-scale electrically large metasurface arrays under open boundary conditions in electromagnetic metamaterials. Our aim is to assess the efficiency of transfer learning across a range of problem domains that vary in their resemblance to the original base problem for which the ResNet model was initially trained. We use a quasi-analytical discrete dipole approximation (DDA) method to simulate electrically large metasurface arrays to obtain ground truth data for training and testing of our deep neural network. Our approach can save significant time for examining novel metasurface designs by harnessing the power of transfer learning, as it effectively mitigates the pervasive data bottleneck issue commonly encountered in deep learning. We demonstrate that for the best case when the transfer task is sufficiently similar to the target task, a new task can be effectively trained using only a few data points yet still achieve a test mean absolute relative error of 3 % with a pre-trained neural network, realizing data reduction by a factor of 1000.

Peng, Rixi↗
DOE OSTI2024

Filling constraints on translation invariant dipole conserving systems

Systems with conserved dipole moment have drawn considerable interest in light of their realization in recent experiments on tilted optical lattices. Here, an important question for such systems is delineating the conditions under which they admit a unique gapped ground state that is consistent with all symmetries. Here, we study one-dimensional translation-invariant lattices that conserve U(1) charge and Z L dipole moment, where discreteness of the dipole symmetry is enforced by periodic boundary conditions, with L the system size. We show that in these systems, a symmetric, gapped, and non-degenerate ground state requires not only integer charge filling, but also a fixed value of the dipole filling, while other fractional dipole fillings enforce either a gapless or symmetry-breaking ground state. In contrast with prior results in the literature, we find that the dipole filling constraint depends both on the charge filling as well as the system size, emphasizing the subtle interplay of dipole symmetry with boundary conditions. We support our results with numerical simulations and exact results.

1-dimensional systems↗
DOE OSTI2021

Visualization of Plasmonic Couplings Using Ultrafast Electron Microscopy

Hybrids of graphene and metal plasmonic nanostructures are promising building blocks for applications in optoelectronics, surface-enhanced scattering, biosensing, and quantum information. An understanding of the coupling mechanism in these hybrid systems is of vital importance to its applications. Previous efforts in this field mainly focused on spectroscopic studies of strong coupling within the hybrids with no spatial resolution. In this study, we report direct imaging of the local plasmonic coupling between single Au nanocapsules and graphene step edges at the nanometer scale by photon-induced near-field electron microscopy in an ultrafast electron microscope for the first time. The proximity of a step in the graphene to the nanocapsule causes asymmetric surface charge density at the ends of the nanocapsules. Computational electromagnetic simulations confirm the experimental observations. The results reported here indicate that this hybrid system could be used to manipulate the localized electromagnetic field on the nanoscale, enabling promising future plasmonic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

An energy-modified quantum defect method for the analysis of Rydberg spectra: Application to 2-butyne

The high resolution Rydberg absorption spectrum of 2-butyne C 4 H 6 recorded previously at the SOLEIL synchrotron facility has been interpreted using multichannel quantum defect theory (MQDT). The calculations are based on the continuum scattering calculations of Xu et al., J. Chem. Phys. 136, 154303 (2012) and of Jacovella et al., J. Phys. Chem. A 119, 12339 (2015) pertaining to the dipole-allowed excited state symmetries in absorption from the ground state. In contrast to the traditional approach of calculating low-lying electronic states first and then attempting to extend the calculations to ever higher energy, here the analysis proceeds through the extension of these detailed calculations of the electronic continuum scattering down into the discrete region of the spectrum. The continuum reaction matrices and dipole transition moments are adapted to the discrete Rydberg region via the use of an energy-modified formulation of MQDT theory and associated energy dependences of the quantum defects. The analysis reproduces more than 40 Rydberg states from n ≈ 10 down to the 3 d and 4 s levels with an rms error of better than 20 cm −1 . Further, these belong to five Rydberg series with three different molecular symmetries. While the approach predicts many additional series, most of these are calculated and observed to carry only little oscillator strength. The analysis shows that the Rydberg spectrum is dominated by the excitation of an e″ symmetry electron of fδ and gπ type, in line with what previous studies of the above-threshold shape resonance of 2-butyne have shown. The present study is intended to serve as an example showing how first principles continuum calculations may be useful for the interpretation of highly bound discrete states in a range that poses problems for the standard ab initio techniques. The quantitative treatment of the dipole absorption cross sections is deferred to a future paper.

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

Molecular-Level Insights into the NMR Relaxivity of Gadobutrol Using Quantum and Classical Molecular Simulations

MRI is an indispensable diagnostic tool in modern medicine; however, understanding the molecular-level processes governing NMR relaxation of water in the presence of MRI contrast agents remains a challenge, hindering the molecular-guided development of more effective contrast agents. By using quantum-based polarizable force fields, the first-of-its-kind molecular dynamics (MD) simulations of Gadobutrol are reported where the 1 H NMR longitudinal relaxivity r 1 of the aqueous phase is determined without any adjustable parameters. The MD simulations of r 1 dispersion (i.e., frequency dependence) show good agreement with measurements at frequencies of interest in clinical MRI. Importantly, the simulations reveal key insights into the molecular level processes leading to r 1 dispersion by decomposing the NMR dipole–dipole autocorrelation function G(t) into a discrete set of molecular modes, analogous to the eigenmodes of a quantum harmonic oscillator. The molecular modes reveal important aspects of the underlying mechanisms governing r 1 , such as its multiexponential nature and the importance of the second eigenmodal decay. By simply analyzing the MD trajectories on a parameter-free approach, the Gadobutrol simulations show that the outer-shell water contributes ∼50% of the total relaxivity r 1 compared to the inner-shell water, in contrast to simulations of (nonchelated) gadolinium-aqua where the outer shell contributes only ∼15% of r 1 . The deviation between simulations and measurements of r 1 below clinical MRI frequencies is used to determine the low-frequency electron-spin relaxation time for Gadobutrol, in good agreement with independent studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Magic zeroes and hidden symmetries

Selection rules arising from accidental or broken symmetries may be sufficiently obscure that their agency is hidden, leading to the appearance of “magic zeroes” — quantities that are suppressed without apparent recourse to a symmetry explanation. Magic zeroes and their corresponding hidden symmetries may shed new light on parametric hierarchies in the Standard Model and beyond. We identify the hidden symmetry responsible for a recently-discovered magic zero, the vanishing of the putative leading contribution to the anomalous dipole moments of the muon upon integrating out weak doublet and singlet vector-like fermions. Some of the tools involved — spurion analysis leveraging discrete symmetries of the free theory, field redefinitions, spectator fields, and non-supersymmetric non-renormalization theorems — may prove useful in the hunt for new magic zeroes and their hidden symmetries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Magnetic field induced hair structure in the charmonium gluon dissociation

We study the electromagnetic field effect on charmonium gluon dissociation in quark-gluon plasma. With the effective Hamiltonian derived from QCD multipole expansion under an external electromagnetic field, we first solve the two-body Schrödinger equation for a pair of charm quarks with mean field potentials for color and electromagnetic interactions and obtain the charmonium binding energies and wave functions, and then calculate the gluon dissociation cross section and decay width by taking the color electric and magnetic dipole interactions as perturbations above the mean field and employing Fermi’s golden rule. Considering the charmonium deformation in a magnetic field, the discrete Landau energy levels make the dissociation cross section grow hair, and the electric dipole channel is significantly changed, especially for the P -wave states χ c 0 and χ c ± . From our numerical calculation, the magnetic field strength e B = 5 m π 2 already changes the gluon dissociation strongly, which may indicate measurable effects in high-energy nuclear collisions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Design and construction of the MUSE permanent magnet stellarator

This paper documents the design and construction of MUSE, the world's first permanent magnet (PM) stellarator and the first quasi-axisymmetric experiment. The purpose of MUSE is to develop and assess a new way of building optimised stellarators that uses simple planar coils PMs. Our PM optimisation algorithm consists of initialising a geometry to pack dipoles densely, running the FAMUS code to minimise surface field error subject to PM constraints and applying discrete jumps to reach a physically realisable solution. FAMUS treats the PM system as a set of ideal point dipoles. From there we construct finite-volume magnet towers to be housed in 3D-printed PM holders. We describe the design of the PM holders, which were validated by laser metrology. We analyse the effects of finite permeability, sensitivity to perturbations and magnetostatic forces. An exact analytic formula for the magnetic field from a finite-volume PM tower is presented to compute PM–PM forces and stress on the PM holder. Stellarator construction is complete and experiments are underway.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Finite-Temperature Quantum Matter with Rydberg or Molecule Synthetic Dimensions

Synthetic-dimension platforms offer unique pathways for engineering quantum matter. We compute the phase diagram of a many-body system of ultracold atoms (or polar molecules) with a set of Rydberg states (or rotational states) as a synthetic dimension, where the particles are arranged in real space in optical microtrap arrays and interact via dipole-dipole exchange interaction. Using mean-field theory, we find three ordered phases—two are localized in the synthetic dimension, predicted as zero-temperature ground states, and one is a delocalized phase. We characterize them by identifying the spontaneously broken discrete symmetries of the Hamiltonian. We also compute the phase diagram as a function of temperature and interaction strength for both signs of the interaction. For system sizes with more than six synthetic sites and attractive interactions, we find that the thermal phase transitions can be first or second order, which leads to a tricritical point on the phase boundary. Furthermore, by examining the dependence of the tricritical point and other special points of the phase boundary on the synthetic dimension size, we shed light on the physics for thermodynamically large synthetic dimension.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Trapping interlayer excitons in van der Waals heterostructures by potential arrays

Transition metal dichalcogenide heterostructures can host interlayer excitons (IXs), which consist of electrons and holes spatially separated in different layers. IXs possess permanent dipoles and have proven to offer a wealth of novel physics. Here we develop a discrete, random-walk model which includes annihilation and repulsion interactions among IXs. Using this model, we simulate the trapping of IXs in traps of different depths, densities, and shapes. Our results show that dipole-dipole interactions play an important role in regulating IX trapping. The effects of dipole interactions can be mitigated with small, deep traps which are realizable with atomic defects and moire potentials.

2-dimensional systems↗
DOE OSTI2024

Improved stellarator permanent magnet designs through combined discrete and continuous optimizations

A common optimization problem in the areas of magnetized plasmas and fusion energy is the design of magnets to produce a given three-dimensional magnetic field distribution to high precision. When designing arrays of permanent magnets for stellarator plasma confinement, such problems have tens of thousands of degrees of freedom whose solutions, for practical reasons, should be constrained to discrete spaces. We perform a direct comparison between two algorithms that have been developed previously for this purpose, and demonstrate that composite procedures that apply both algorithms in sequence can produce substantially improved results. One approach uses a continuous, quasi-Newton procedure to optimize the dipole moments of a set of magnets and then projects the solution onto a discrete space. The second uses an inherently discrete greedy optimization procedure that has been enhanced and generalized for this work. Further, the approaches are both applied to design arrays cubic rare-Earth permanent magnets to confine a quasi-axisymmetric plasma with a magnetic field on axis of 0.5 T. The first approach tends to find solutions with higher field accuracy, whereas the second can find solutions with substantially (up to 30%) fewer magnets. When the approaches are combined, they can obtain solutions with magnet quantities comparable to the second approach while matching the field accuracy of the first.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Novel Mechanisms for the Formation of Dislocation Cell Patterns in BCC Metal

In this study, we present the first simulation results of the formation of dislocation cell wall microstructures in tantalum subjected to shock loading. Dislocation patterns and cell wall formation are important to understanding the mechanical properties of the materials in which they spontaneously arise, and yet the processing and self-assembly mechanisms leading to their formation are poorly understood. By employing transmission electron microscopy and discrete dislocation dynamics, we propose a new mechanism involving coplanar dislocations and pseudo-dipole mixed dislocation arrays that is essential to the pattern formation process. Our large-scale 3D DDD simulations demonstrate the self-organization of dislocation networks into cell walls in deformed BCC metal (tantalum) persisting at strain ε = 20%. The simulation analysis captures several crucial aspects of how the dislocation cell pattern affects metal plasticity, as observed in experiments. Although experimental evidence is inconclusive regarding whether cell wall formation takes place at the shock front, after the shock, during release, or when the sample has had enough time to relax post-recovery, our simulations indicate cell wall formation occurs after the shock and before release. The extended Taylor hardening composite model effectively considers the non-uniform dislocation density when cell walls form and accurately describes the corresponding flow stress.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct ab initio calculation of the 4 He nuclear electric dipole polarizability

The calculation of nuclear electromagnetic sum rules by directly diagonalizing the nuclear Hamiltonian in a large basis is numerically challenging and has not been performed for A>2 nuclei. With the significant progress of high performance computing, we show that calculating sum rules using numerous discretized continuum states obtained by directly diagonalizing the ab initio no-core shell model Hamiltonian is achievable numerically. Specifically, we calculate the 4 He electric dipole (E1) polarizability, that is an inverse energy weighted sum rule, employing the Daejeon16 NN interaction. We demonstrate that the calculations are numerically tractable as the dimension of the basis increases and are convergent. Our results for the 4 He electric dipole polarizability are consistent with the most recent experimental data and are compared with those of other theoretical studies employing different techniques and various interactions.

Astronomy & Astrophysics↗
DOE OSTI2023

Uncovering anisotropic effects of electric high-moment dipoles on the tunneling current in $$\delta$$-layer tunnel junctions

Abstract The precise positioning of dopants in semiconductors using scanning tunneling microscopes has led to the development of planar dopant-based devices, also known as $$\delta$$ δ layer-based devices, facilitating the exploration of new concepts in classical and quantum computing. Recently, it has been shown that two distinct conductivity regimes (low- and high-bias regimes) exist in $$\delta$$ δ -layer tunnel junctions due to the presence of quasi-discrete and continuous states in the conduction band of $$\delta$$ δ -layer systems. Furthermore, discrete charged impurities in the tunnel junction region significantly influence the tunneling rates in $$\delta$$ δ -layer tunnel junctions. Here we demonstrate that electrical dipoles, i.e. zero-charge defects, present in the tunnel junction region can also significantly alter the tunneling rate, depending, however, on the specific conductivity regime, and orientation and moment of the dipole. In the low-bias regime, with high-resistance tunneling mode, dipoles of nearly all orientations and moments can alter the current, indicating the extreme sensitivity of the tunneling current to the slightest imperfection in the tunnel gap. In the high-bias regime, with low-resistivity, only dipoles with high moments and oriented in the directions perpendicular to the electron tunneling direction can significantly affect the current, thus making this conductivity regime significantly less prone to the influence of dipole defects with low-moments or oriented in the direction parallel to the tunneling.

42 ENGINEERING↗
DOE OSTI2023

Quadrupole Effects in the Photoionisation of Sodium 3s in the Vicinity of the Dipole Cooper Minimum

A procedure to obtain relativistic expressions for photoionisation angular distribution parameters using the helicity formulation is discussed for open-shell atoms. Electric dipole and quadrupole transition matrix elements were considered in the present work, to study the photoionisation dynamics of the 3s electron of the sodium atom in the vicinity of the dipole Cooper minimum. We studied dipole–quadrupole interference effects on the photoelectron angular distribution in the region of the dipole Cooper minimum. Interference with quadrupole transitions was found to alter the photoelectron angular distribution, even at rather low photon energies. The initial ground and final ionised state discrete wavefunctions of the atom were obtained in the present work using GRASP, and we employed RATIP with discrete wavefunctions, to construct continuum wavefunctions and to calculate transition amplitudes, total cross-sections and angular distribution asymmetry parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗