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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multispectral Quantitative Phase Imaging Using a Diffractive Optical Network

As a label‐free imaging technique, quantitative phase imaging (QPI) provides optical path length information of transparent specimens for various applications in biology, materials science, and engineering. Multispectral QPI measures quantitative phase information across multiple spectral bands, permitting the examination of wavelength‐specific phase and dispersion characteristics of samples. Herein, the design of a diffractive processor is presented that can all‐optically perform multispectral quantitative phase imaging of transparent phase‐only objects within a snapshot. The design utilizes spatially engineered diffractive layers, optimized through deep learning, to encode the phase profile of the input object at a predetermined set of wavelengths into spatial intensity variations at the output plane, allowing multispectral QPI using a monochrome focal plane array. Through numerical simulations, diffractive multispectral processors are demonstrated to simultaneously perform quantitative phase imaging at 9 and 16 target spectral bands in the visible spectrum. The generalization of these diffractive processor designs is validated through numerical tests on unseen objects, including thin Pap smear images. Due to its all‐optical processing capability using passive dielectric diffractive materials, this diffractive multispectral QPI processor offers a compact and power‐efficient solution for high‐throughput quantitative phase microscopy and spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modulation of apparent optical properties using arrayed mesoscale structures

In this study, a method for using arrays of mesoscale structures to modify the apparent optical properties of an opaque composite surface has been theoretically demonstrated to both raise and lower the apparent emissivity as compared to the intrinsic properties of the constitutive materials. For design problems where thermomechanical and optical material properties are both of importance, mesoscale surface structuring can greatly expand the design space. Analysis via the net radiosity method herein illustrates the ability to achieve a wide range of spectral apparent optical properties. Notably, a hexagonal array of spheres on a planar surface can raise the apparent emissivity of a planar surface by 50%. Conversely, a hexagonal enclosure of reradiating surfaces, realized by thin adiabatic walls, can reduce the apparent emissivity of a blackbody by half. As this method of modifying apparent optical properties utilizes structures much larger than the wavelengths of interest, the relationship between intrinsic planar emissivity, geometry, and apparent emissivity can be computed semi-analytically at low computational expense. Passive solar cooling, thermophotovoltaic cells, aerodynamic surfaces exposed to intense heating, and solar absorbers are presented as case studies that could benefit from the use of mesoscale structures on opaque surfaces to modify the apparent optical properties.

42 ENGINEERING↗
DOE OSTI2025

Counterpart identification and classification for eRASS1 and characterisation of the active galactic nuclei content

Context. Accurately accounting for the Active Galactic Nucleus (AGN) phase in galaxy evolution requires a large, clean AGN sample. This is now possible with SRG/eROSITA, which completed its first all-sky X-ray survey (eRASS1) on June 12, 2020. The public Data Release 1 (DR1, Jan 31, 2024) includes 930,203 sources from the western Galactic hemisphere. Aims. The data enable the selection of a large AGN sample and the discovery of rare sources. However, scientific return depends on accurate characterisation of the X-ray emitters, requiring high-quality multi-wavelength data. This paper presents the identification and classification of optical and infrared counterparts to eRASS1 sources. Methods. Counterparts to eRASS1 X-ray point sources were identified using Gaia DR3, CatWISE2020, and Legacy Survey DR10 (LS10) with the Bayesian NWAY algorithm and trained priors. Sources were classified as Galactic or extragalactic via a machine-learning model combining optical/IR and X-ray properties, trained on a reference sample. For extragalactic LS10 sources, photometric redshifts were computed using CIRCLEZ. Results. Within the LS10 footprint, all 656,614 eROSITA/DR1 sources have at least one possible optical counterpart; ∼570 000 are extragalactic and likely AGN. Half are new detections compared to AllWISE, Gaia, and Quaia AGN catalogues. Gaia and CatWISE2020 counterparts are less reliable, due to the survey’s shallowness and the limited amount of features available to assess the probability of being an X-ray emitter. In the Galactic plane, where the overdensity of stellar sources also increases the chance of associations, using conservative reliability cuts, we identified approximately 18 000 Gaia and 55 000 CatWISE2020 extragalactic sources. Conclusions. We have released three high-quality counterpart catalogues – plus the training and validation sets – as a benchmark for the field. These datasets have many applications, but in particular, they empower researchers to build AGN samples tailored for completeness and purity, accelerating the hunt for the Universe’s most energetic engines.

X-rays: general↗
DOE OSTI2022

Metaplectic geometrical optics for ray-based modeling of caustics: Theory and algorithms

The optimization of radio frequency-wave (RF) systems for fusion experiments is often performed using ray-tracing codes, which rely on the geometrical-optics (GO) approximation. However, GO fails at caustics such as cutoffs and focal points, erroneously predicting the wave intensity to be infinite. This is a critical shortcoming of GO, since the caustic wave intensity is often the quantity of interest, e.g., RF heating. Full-wave modeling can be used instead, but the computational cost limits the speed at which such optimizations can be performed. Here, we have developed a less expensive alternative called metaplectic geometrical optics (MGO). Instead of evolving waves in the usual x (coordinate) or k (spectral) representation, MGO uses a mixed X$\equiv$Ax+Bk representation. By continuously adjusting the matrix coefficients A and B along the rays, one can ensure that GO remains valid in the X coordinates without caustic singularities. The caustic-free result is then mapped back onto the original x space using metaplectic transforms. Here, we overview the MGO theory and review algorithms that will aid the development of an MGO-based ray-tracing code. We show how using orthosymplectic transformations leads to considerable simplifications compared to previously published MGO formulas. We also prove explicitly that MGO exactly reproduces standard GO when evaluated far from caustics (an important property that until now has only been inferred from numerical simulations), and we relate MGO to other semiclassical caustic-removal schemes published in the literature. Finally this discussion is then augmented by an explicit comparison of the computed spectrum for a wave bounded between two cutoffs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Stochastic Vector Techniques in Ground-State Electronic Structure

Herein we review a suite of stochastic vector computational approaches for studying the electronic structure of extended condensed matter systems. These techniques help reduce algorithmic complexity, facilitate efficient parallelization, simplify computational tasks, accelerate calculations, and diminish memory requirements. While their scope is vast, we limit our study to ground-state and finite temperature density functional theory (DFT) and second-order many-body perturbation theory. More advanced topics, such as quasiparticle (charge) and optical (neutral) excitations and higher-order processes, are covered elsewhere. We start by explaining how to use stochastic vectors in computations, characterizing the associated statistical errors. Next, we show how to estimate the electron density in DFT and discuss effective techniques to reduce statistical errors. Finally, we review the use of stochastic vectors for calculating correlation energies within the second-order Møller-Plesset perturbation theory and its finite temperature variational form. Example calculation results are presented and used to demonstrate the efficacy of the methods.

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

Robust multiresonant nonlocal metasurfaces by rational design

Abstract Dielectric metasurfaces supporting optical resonances have become a promising platform for quantum and nonlinear optics. However, resonant metasurfaces remain limited in their capacity to independently control the behavior of many distinct resonances despite efforts in computational optimization and inverse design. In this work, we overcome longstanding limitations by introducing a generalized rational design paradigm based on symmetry. Specifically, we use symmetry-broken metasurfaces with periodic “quadromer” lattices comprised of four nanostructures per unit cell to enable extensive control of multiple optical resonances. The rationally designed metasurfaces are readily fabricable, and we experimentally demonstrate metasurfaces that support up to four high Q-factor resonances with deliberately chosen free-space polarizations, spectral separations, and mode profiles. Our design paradigm may unlock new applications for multiresonant metasurfaces in quantum and nonlinear optics, optical sensing, and augmented reality displays.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Symposium MT02: Statistical Mechanics-Based Computational Tools for the Study of Phase Transformation in Complex Materials (Final Report)

Symposium MT02 brought together a diverse and interdisciplinary community of scientists specializing in Statistical Mechanics-based computational modeling to investigate phase transformations in materials exhibiting complex disordered structures. As the demand for materials with extreme performance metrics grows—from aerospace components to next-generation optical fibers—the ability to predict microstructural evolution under non-equilibrium conditions has become paramount. The primary goal of this symposium was to identify, evaluate, and discuss advanced computational tools capable of designing precise manufacturing conditions to tailor material properties efficiently. By fostering a dialogue between computational theorists and experimentalists, the symposium sought to establish new protocols for predicting how processing history—such as cooling rates or strain paths—dictates the final microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spectral Signatures of Ultrafast Excited-State Intramolecular Proton Transfer from Computational Multi-edge Transient X-ray Absorption Spectroscopy

Excited state intramolecular proton transfer (ESIPT) is a fundamental chemical process with several applications. Ultrafast ESIPT involves coupled electronic and atomic motions and has been primarily studied using femtosecond optical spectroscopy. X-ray spectroscopy is particularly useful because it is element-specic and enables direct, individual probes of the proton donating and accepting atoms. Here, we report a computational study to resolve the ESIPT in 10-Hydroxybenzo[h]quinoline (HBQ), an intramolecularly hydrogen bonded compound, using time-dependent density functional theory combined with ab initio molecular dynamics (AIMD) and time-resolved X-ray absorption spectroscopy (XAS) computations to track the ultrafast excited-state dynamics. Overall, our results reveal clear X-ray spectral signatures of coupled electronic and atomic motions during and following ESIPT at the oxygen and nitrogen K-edge paving the way for future experiments at X-ray free electron lasers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Radiative heat transfer in FLiBe molten salt participating medium in a vertical heated tube under forced and mixed convection laminar flows

The contribution of radiative heat transfer (RHT) to convective heat transfer in a heated vertical pipe with laminar flow and constant wall temperature, for FLiBe molten salt, is investigated computationally. The combined effects of conduction in the fluid, forced convection, buoyancy, temperature-dependent physical properties, and thermal radiation are investigated. The P1 approximation is employed in the discretization of the Radiative Transfer Equation (RTE). The COMSOL Multiphysics software is used to generate the numerical solutions. The theoretical analysis developed here demonstrates that only for intermediate values of the optical thickness, i.e. τ D ~ O 1 , the participating media effects are expected to be important. This analysis is confirmed computationally and a value of τ D ≈ 4 is shown to lead to the highest increase in overall heat transfer behavior. Under forced convection, the Nusselt ratio N u total / N u no - rad reaches a peak value of 1.76 at τ D = 4 and z/D = 200 , and is less than 1.1 for τ D < 0 . 1 and τ D > 60 . Under aiding-flow mixed convection, N u total / N u no - rad reaches a peak of 1.34 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 4 and τ D > 36 . Under opposing-flow mixed convection, Nu total / Nu no - rad reaches a peak of 1.81 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 2 and τ D > 50 . RHT effects on the overall heat transfer are most pronounced in opposing mixed convection, where N u total / N u no - rad is 2.26 observed at z/D = 50 . The sensitivity to wall emissivity is evaluated; in forced convection, the peak N u total / N u no - rad is 1.66 at ε = 0 (reflective wall) and 2.04 at ε = 1 (absorptive wall). Finally, the sensitivity to pipe diameter is also discussed. Overall, for a vertical heated tube, radiative heat transfer effects lead to enhancement of heat transfer by as high as a factor of two, and they depend on the optical thickness of the flow, mixed convection environment ( Gr / R e 2 and direction of flow relative to the gravitational force), surface emissivity, and entrance effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Modeling of Radiative Emission from Shallow Color Centers in Single Crystalline Diamond

Optically active defects in diamond are widely used as bright single-photon sources for quantum sensing, computing, and communication. For many applications, it is useful to place the emitter close to the diamond surface, where the radiative properties of the emitter are strongly modified by its dielectric environment. It is well-known that the radiative power from an electric dipole decreases as the emitter approaches an interface with a lower-index dielectric, leading to an increase in the radiative lifetime. For emitters in crystalline solids, modeling of this effect needs to take into account the crystal orientation and direction of the surface cut, which can greatly impact the emission characteristics. In this paper, a framework for analyzing the emission rates of shallow (<100 nm) defects is provided, in which optical transitions are derived from electric dipoles in a plane perpendicular to their spin axis. The calculations for the depth-dependent radiative lifetime for color centers in (100)-, (110)-, and (111)-cut diamond are presented, which can be extended to other vacancy defects in diamond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A tweezer array with 6,100 highly coherent atomic qubits

Optical tweezer arrays have transformed atomic and molecular physics, now forming the backbone for a range of leading experiments in quantum computing, simulation and metrology. Typical experiments trap tens to hundreds of atomic qubits and, recently, systems with around 1,000 atoms were realized without defining qubits or demonstrating coherent control. However, scaling to thousands of atomic qubits with long coherence times and low-loss and high-fidelity imaging is an outstanding challenge and critical for progress in quantum science, particularly towards quantum error correction (QEC). Here we experimentally realize an array of optical tweezers trapping more than 6,100 neutral atoms in around 12,000 sites, simultaneously surpassing state-of-the-art performance for several metrics that underpin the success of the platform. Specifically, while scaling to such a large number of atoms, we demonstrate a coherence time of 12.6(1) s, a record for hyperfine qubits in an optical tweezer array. We show room-temperature trapping lifetimes of about 23 min, enabling record-high imaging survival of 99.98952(1)% with an imaging fidelity of more than 99.99%. We present a plan for zone-based quantum computing and demonstrate necessary coherence-preserving qubit transport and pick-up/drop-off operations on large spatial scales, characterized through interleaved randomized benchmarking. Our results, along with recent developments, indicate that universal quantum computing and QEC with thousands to tens of thousands of physical qubits could be a near-term prospect.

atomic and molecular physics↗
DOE OSTI2020

Electrical control of coherent spin rotation of a single-spin qubit

Nitrogen vacancy (NV) centers, optically active atomic defects in diamond, have attracted tremendous interest for quantum sensing, network, and computing applications due to their excellent quantum coherence and remarkable versatility in a real, ambient environment. One of the critical challenges to develop NV-based quantum operation platforms results from the difficulty in locally addressing the quantum spin states of individual NV spins in a scalable, energy-efficient manner. Here, we report electrical control of the coherent spin rotation rate of a single-spin qubit in NV-magnet based hybrid quantum systems. By utilizing electrically generated spin currents, we are able to achieve efficient tuning of magnetic damping and the amplitude of the dipole fields generated by a micrometer-sized resonant magnet, enabling electrical control of the Rabi oscillation frequency of NV spins. Our results highlight the potential of NV centers in designing functional hybrid solid-state systems for next-generation quantum-information technologies. The demonstrated coupling between the NV centers and the propagating spin waves harbored by a magnetic insulator further points to the possibility to establish macroscale entanglement between distant spin qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Quantum defects in carbon nanotubes as single-photon sources

Single-photon emitters are essential components of emerging quantum technologies, including secure communication and quantum computing. Single-walled carbon nanotubes (SWCNTs) have emerged as a promising platform for quantum light sources due to their quasi-one-dimensional excitonic host structure and compatibility with telecom photonic systems. Recent advances in deterministic defect engineering—most notably the development of organic color centers (OCCs)—have enabled stable, chemically controllable, and spectrally tunable single-photon emission. OCC-based emitters have demonstrated single-photon purity exceeding 99% and, more recently, room-temperature photon indistinguishability, placing them among the few solid-state systems with quantum-grade performance under ambient conditions. This review surveys progress in the field from three complementary perspectives: chemical synthesis and quantum defect engineering, computational studies of structure-property relationships and excitonic behavior, and experimental investigations of quantum optical properties. We also discuss alternative approaches, including air-suspended SWCNTs and hybrid van der Waals heterostructures, highlighting opportunities and open challenges for scalable integration into quantum photonic platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of Data Acquisition Algorithms on X-ray Phase Contrast Imaging Computed Tomography

X-ray phase contrast imaging (XPCI) is a non-destructive evaluation technique that enables high-contrast detection of low-attenuation materials that are largely transparent in traditional radiography. Extending a grating based Talbot-Lau XPCI system to three- dimensional imaging with computed tomography (CT) imposes two motion requirements: the analyzer grating must translate transverse to the optical axis to capture image sets for XPCI reconstruction, and the sample must rotate to capture angular data for CT reconstruction. The acquisition algorithm choice determines the order of movement and positioning of the two stages. The choice of image acquisition algorithm for XPCI CT is instrumental to collecting high fidelity data for reconstruction. We investigate how data acquisition influences XPCI CT by comparing two simple data acquisition algorithms and determine that capturing a full phase-stepping image set for a CT projection before rotating the sample results in higher quality data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Nanoparticle self-assemblies with modern complexity

Thanks to decades of tireless efforts, nanoparticle assemblies have reached at an extremely high level of controllability, sophistication, and complexity, with new insights provided by integration with graph theory, cutting-edge characterization, and machine learning (ML)-based computation and modeling, as well as with ever-diversifying applications in energy, catalysis, biomedicine, optics, electronics, magnetics, organic biosynthesis, and quantum technology. Nanoparticle assemblies can be crystalline, known as superlattices or supracrystals. Their assembly entails a transition from disorder—dispersed nanoparticles—to order, which can be achieved through classical nucleation pathways or nonclassical pathways via prenucleation precursors or particle aggregation. Further, the periodic lattices allow facile manipulations of electrons, phonons, photons, and even spins, leading to advanced device components and metamaterials. Meanwhile, aperiodic assemblies out of nanoparticles, such as gels, networks, and amorphous solids, also start to attract attentions. Despite the loss of periodicity, symmetry-lowering or symmetry-breaking three-dimensional (3D) structures emerge with unique properties, such as chiroptical activity, topological mechanical strength, and quantum entanglement. Real-space imaging such as electron microscopy and X-ray based tomography methods are utilized to characterize these complex structures, while mathematical tools such as graph theories are in need to describe such complex structures. This issue aims to provide a timely review of the efforts in this greatly broadened materials design space including experiment, simulation, theory, and applications. Nine top experts (and their teams) from four countries deliver six review papers, summarizing fundamental mechanistic understandings of nanoparticle assemblies, highlighted with the developments of state-of-the-art in situ characterization tools and ML-assisted reverse engineering, and newly emergent applications of nanoarchitectures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An optical-input Maximum Likelihood Estimation feedback system demonstrated on tokamak horizontal equilibrium control

A readily parallelized Maximum Likelihood Estimation (MLE) algorithm with linear computational complexity is demonstrated in real time using only measurements from an extreme ultraviolet (EUV) diagnostic to control the horizontal position of a tokamak plasma. A set of trial emissivity profiles are parameterized by the control quantity of interest (R m ), and the MLE is identified from the profile which minimizes the signal reconstruction residual. The algorithm depends on an empirically determined likelihood function with exponential form. EUV emission (λ ≈ 15eV-1keV) is captured in a poloidal plane by four 16-channel AXUV diodes mounted at different poloidal angles with radial and angular resolution sufficient to discern plasma equilibrium evolution in HBT-EP. Calculations of the plasma major radius by the system are consistent within diagnostic uncertainty for the majority of the discharge with those of: a weighted average of vertical soft X-ray or EUV chords, magnetic sensors, and an equilibrium reconstruction. The feedback system corrects for a horizontal displacement of the major radius equal to 20% of the plasma minor radius by adjusting the vertical field produced from 40 in-vessel control coils in real time. The MLE calculation is performed on a GPU in a 15 μs cycle, with similar performance in this application to a simple weighted average of vertical chords. Finally, results demonstrate horizontal position control using magnetic actuators and an optical observer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Laser Speckle Pattern Stability in Hypersonic Regimes for Experimental Mechanics and Metrological Studies

Here, an empirical study assessing the suitability of laser speckle patterns for use in experimental mechanics research conducted at hypersonic conditions is presented. Speckle patterns generated via coherent optical scattering from a gold-coated graphite surface inserted into a Mach 10 air stream were collected and analyzed using Computer-Aided Speckle Interferometry using two methodologies: a typical spanwise approach involving increasing temporal span between image pairs, and a sequential approach that utilizes a combination of temporal re-referencing and spatial resampling. Results were characterized for spatial-temporal stability and variance. Our observations demonstrate that optical methods relying on stable and properly formed speckle patterns can be used in a hypersonic regime at various Reynolds numbers and common camera frame rates, but the technique is sensitive to the conditions of the airflow and the processing methodology chosen.

42 ENGINEERING↗
DOE OSTI2021

Absolute calibration of the Lyman-α measurement apparatus at DIII-D

The LLAMA (Lyman-Alpha Measurement Apparatus) diagnostic was recently installed on the DIII-D tokamak [Rosenthal et al., Rev. Sci. Instrum. (submitted) (2020)]. LLAMA is a pinhole camera system with a narrow band Bragg mirror, a bandpass interference filter, and an absolute extreme ultraviolet photodiode detector array, which measures the Ly-α brightness in the toroidal direction on the inboard, high field side (HFS) and outboard, low field side (LFS). This contribution presents a setup and a procedure for an absolute calibration near the Ly-α line at 121.6 nm. The LLAMA in-vacuum components are designed as a compact, transferable setup that can be mounted in an ex situ vacuum enclosure that is equipped with an absolutely calibrated Ly-α source. The spectral purity and stability of the Ly-α source are characterized using a vacuum ultraviolet spectrometer, while the Ly-α source brightness is measured by a NIST-calibrated photodiode. The non-uniform nature of the Ly-α source emission was overcome by performing a calibration procedure that scans the Ly-α source position and employs a numerical optimization to determine the emission pattern. Nominal and measured calibration factors are determined and compared, showing agreement within their uncertainties. A first conversion of the measured signal obtained from DIII-D indicates that the Ly-α brightness on the HFS and LFS is on the order of 1020 Ph sr-1 m-2 s-1. The established calibration setup and procedure will be regularly used to re-calibrate the LLAMA during DIII-D vents to monitor possible degradation of optical components and detectors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗