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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Site-specific photo-crosslinking in a double crossover DNA tile facilitated by squaraine dye aggregates: advancing thermally stable and uniform DNA nanostructures

We investigated the role of dichloro-squaraine (SQ) dye aggregates in facilitating thymine–thymine interstrand photo-crosslinking within double crossover (DX) tiles, to develop thermally stable and structurally uniform two-dimensional (2D) DNA-based nanostructures. By strategically incorporating SQ modified thymine pairs, we enabled site-selective [2 + 2] photocycloaddition under 310 nm UV light. Strong dye–dye interactions, particularly through the formation of aggregates, facilitated covalent bond formation between proximal thymines. To evaluate the impact of dye aggregation on crosslinking efficiency, ten DX tile variants with varying SQ-modified thymine positions were tested. Our results demonstrated that SQ dye aggregates significantly enhanced crosslinking, driven by precise SQ-modified thymine dimer placement within the DNA tiles. Analytical techniques, including denaturing PAGE and UV-visible spectroscopy, validated successful crosslinking in DNA tiles with multiple SQ-modified thymine pairs. This non-phototoxic method offers a potential route for creating thermally stable, homogeneous higher-order DNA–dye assemblies with potential applications in photoactive and exciton-based fields such as optoelectronics, nanoscale computing, and quantum computing. Furthermore, the insights from this study establish a foundation for further exploration of advanced DNA–dye systems, enabling the design of next-generation DNA nanostructures with enhanced functional properties.

2D DNA template↗
DOE OSTI2026

Uniformity, performance, and durability of roll-to-roll-coated iridium oxide electrolyzer catalyst layers

This work investigates the use of roll-to-roll coating methods for the production of iridium oxide catalyst layers for proton exchange membrane water electrolyzers. Catalyst layers were produced using two coating methods: slot die and gravure. By varying the solids content of the catalyst ink and coating process variables loadings between 0.08 and 0.64 mg Ir cm −2 were prepared with relatively high spatial uniformity. However, at loadings below 0.2 mg Ir cm −2 microscopy reveals voids in the catalyst layer due to similar length scales of catalyst agglomerates and overall layer thickness. Electrochemical testing shows that these voids do not impact initial membrane electrode assembly performance but lead to increased performance losses after potential cycling compared to spray coated catalyst layers.

08 HYDROGEN↗
DOE OSTI2019

An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions

We analyze the utility of Hartree-Fock (HF) trial wavefunctions in performing phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) on the uniform electron gas (UEG) model. The combination of ph-AFQMC with spin-restricted HF (RHF+ph-AFQMC) was found to be highly accurate and efficient for systems containing up to 114 electrons in 2109 orbitals, particularly for rs ≤ 2.0. Compared to spin-restricted coupled-cluster (RCC) methods, we discover that RHF+ph-AFQMC performs better than CC with singles, doubles, and triples (RCCSDT) and similarly to or slightly worse than CC with singles, doubles, triples, and quadruples (RCCSDTQ) for r s ≤ 3.0 in the 14-electron UEG model. With the 54-electron, we found RHF+ph-AFQMC to be nearly exact for r s ≤ 2.0 and pointed out potential biases in existing benchmarks. Encouraged by these results, we performed RHF+ph-AFQMC on the 114-electron UEG model for rs ≤ 2.0 and provided new benchmark data for future method development. We found that the UEG models with r s = 5.0 remain to be challenging for RHF+ph-AFQMC. Employing nonorthogonal configuration expansions or unrestricted HF states as trial wavefunctions was also found to be ineffective in the case of the 14-electron UEG model with r s = 5.0. We emphasize the need for a better trial wavefunction for ph-AFQMC in simulating strongly correlated systems. With the 54-electron and 114-electron UEG models, we stress the potential utility of RHF+ph-AFQMC for simulating dense solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Non-standing spin-waves in confined micrometer-sized ferromagnetic structures under uniform excitation

A non-standing characteristic of directly imaged spin-waves in confined micrometer-sized ultrathin Permalloy (Ni 80 Fe 20 ) structures is reported along with evidence of the possibility to alter the observed state by modifications to the sample geometry. Using micromagnetic simulations, the presence of the spin-wave modes excited in the Permalloy stripes along with the quasi-uniform modes was observed. The predicted spin-waves were imaged in direct space using time resolved scanning transmission x-ray microscopy, combined with a ferromagnetic resonance excitation scheme (STXM-FMR). STXM-FMR measurements revealed a non-standing characteristic of the spin-waves. Also, it was shown by micromagnetic simulations and confirmed using STXM-FMR results that the observed characteristic of the spin-waves can be influenced by the local magnetic fields in different sample geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Gauge-invariant perturbation expansion in powers of electric charge for the density-of-states of a network model for charged-particle motion in a uniform background magnetic flux density

An explicitly gauge-invariant expansion in powers of e/$\hbar$ times the magnetic flux density is formally obtained for the density of states [as characterized by the trace of the resolvent $\hat{G}$ = (ω-$\hat{ℎ}$)-1] of a charged particle moving on a Hermitian quantum network that is embedded in a Euclidean background that supports a uniform magnetic flux density. The explicit expressions, given here up to third order in the flux density, are also valid for the “local trace” (the trace of $\hat{P}_i\hat{G}$ , where $\hat{P}_i$ is the projector on a network node) and do not appear to have been previously given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study

We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and FT coupled cluster theory, we find that ph-FT-AFQMC is sufficiently accurate at high to intermediate electronic densities. We show, both analytically and numerically, that the phaseless constraint at FT is fundamentally different from its zero-temperature counterpart (i.e., ph-ZT-AFQMC), and generally, one should not expect ph-FT-AFQMC to agree with ph-ZT-AFQMC in the low-temperature limit. With an efficient implementation, we are able to compare exchange-correlation energies to the existing results in the thermodynamic limit and find that the existing parameterizations are highly accurate. In particular, we found that ph-FT-AFQMC exchange-correlation energies are in better agreement with a known parameterization than is restricted path-integral MC in the regime of Θ ≤ 0.5 and rs ≤ 2, which highlights the strength of ph-FT-AFQMC.

Lee, Joonho (ORCID:0000000296671081)↗
DOE OSTI2022

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding quantum mechanical treatment. Methods that account for temperature dependence, such as Mermin–Kohn–Sham finite-temperature density functional theory and free energy density functional theory, are now employed with more regularity and available in many standard code packages. However, approximations from zero-temperature density functional theory are still often used in temperature-dependent simulations using thermally weighted electronic densities as an input to exchange–correlation functional approximations, a practice known to miss temperature-dependent effects in the exchange–correlation free energy of these systems. Here, in this work, the temperature-dependent adiabatic connection is demonstrated and analyzed using a well-known parameterization of the uniform electron gas free energy. Useful tools based on this formalism for analyzing and constraining approximations of the exchange–correlation at zero temperature are leveraged for the finite-temperature case. Inspired by the Lieb–Oxford inequality, which provides a lower bound for the ground-state exchange–correlation energy, bounds for the exchange–correlation at finite temperatures are approximated for various degrees of electronic correlation.

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

Scattered-light uniformity imager for diagnosing laser absorption asymmetries on OMEGA

Light scattered from a target is the most-direct measurement for diagnosing laser absorption in a direct-drive implosion. Observations from OMEGA implosions show much larger scattered-light asymmetries than predictions. A new instrument has been developed to absolutely measure the scattered-light intensity and nonuniformity for the purpose of diagnosing the asymmetry. The scattered-light uniformity imager (SLUI) diagnostic records the variation in scattered-light intensity over a transmission diffuser using a charge-coupled device (CCD)/lens assembly. At the standard operating position, an 11.3° (f/2.5) cone of light is collected. A stray light baffle, debris shield, and antireflection absorbing filter are also incorporated into the diagnostic payload inserted into the target chamber. The imaging parts of the diagnostic (light baffle, vacuum window, filters, lens, and CCD camera) are located outside the target chamber. Five SLUIs have been built and deployed in OMEGA’s ten-inch manipulator diagnostic ports, covering almost 5% of the emission surface, enabling an absolute scattered-light measurement should be within a few percent of the global average. Each SLUI system is calibrated offline, providing absolute scattered-light intensity measurements. Based on the measured point spread function, each diffuser plate image contains over 20 000 independent scattered-light absolute-intensity measurements of the variation over the collection cone. SLUI provides a platform to study scattered light and absorption asymmetries, and their possible sources.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

The effect of radiation damage on the light yield and uniformity of candidate plastic scintillator tiles for the CMS hadron calorimeter upgrade

A study has been performed to understand the effects of radiation damage on various plastic scintillator tiles considered for a possible upgrade of the hadron calorimeter of the CMS detector. Measurements were made with unirradiated tiles and with tiles that had been irradiated in the CMS collision hall to a dose of 44 kGy. Results are presented for the tiles of different shapes in terms of the energy spectrum, efficiency as a function of the position at which each tile was hit, as well as light yield. All the tiles showed a light reduction of up to about 50%. The tiles with the shape currently used in the CMS detector did not see increased non-uniformity of light collection, while a significant disuniformity was observed for the tiles considered as alternatives.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Uniform convergence of an upwind discontinuous Galerkin method for solving scaled discrete-ordinate radiative transfer equations with isotropic scattering

Here we present an error analysis for the discontinuous Galerkin (DG) method applied to the discrete-ordinate discretization of the steady-state radiative transfer equation with isotropic scattering. Under some mild assumptions, we show that the DG method converges uniformly with respect to a scaling parameter which characterizes the strength of scattering in the system. However, the rate is not optimal and can be polluted by the presence of boundary layers. In one-dimensional slab geometries, we demonstrate optimal convergence when boundary layers are not present and analyze a simple strategy for balance interior and boundary layer errors. Some numerical tests are also provided in this reduced setting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Uniform modelling of the stellar density of thirteen tidal streams within the Galactic halo

ABSTRACT We present the results of fitting a flexible stellar stream density model to a collection of thirteen streams around the Milky Way, using photometric data from DES, DECaLS, and Pan-STARRS. We construct density maps for each stream and characterize their tracks on the sky, width, and distance modulus curves along the length of each stream. We use these measurements to compute lengths and total luminosities of streams and identify substructures. Several streams show prominent substructures, such as stream broadening, gaps, large deviations of stream tracks, and sharp changes in stream densities. Examining the group of streams as a population, as expected we find that streams with globular cluster progenitors are typically narrower than those with dwarf galaxy progenitors, with streams around 100 pc wide showing overlap between the two populations. We also note the average luminosity of globular cluster streams is significantly lower than the typical luminosity of intact globular clusters. The likely explanation is that observed globular cluster streams preferentially come from lower luminosity and lower density clusters. The stream measurements done in a uniform manner presented here will be helpful for more detailed stream studies such as identifying candidate stream members for spectroscopic follow up and stellar stream dynamical modelling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

STRIDES: automated uniform models for 30 quadruply imaged quasars

ABSTRACT Gravitational time delays provide a powerful one-step measurement of H0, independent of all other probes. One key ingredient in time-delay cosmography are high-accuracy lens models. Those are currently expensive to obtain, both, in terms of computing and investigator time (105–106 CPU hours and ∼0.5–1 yr, respectively). Major improvements in modelling speed are therefore necessary to exploit the large number of lenses that are forecast to be discovered over the current decade. In order to bypass this roadblock, we develop an automated modelling pipeline and apply it to a sample of 31 lens systems, observed by the Hubble Space Telescope in multiple bands. Our automated pipeline can derive models for 30/31 lenses with few hours of human time and <100 CPU hours of computing time for a typical system. For each lens, we provide measurements of key parameters and predictions of magnification as well as time delays for the multiple images. We characterize the cosmography-readiness of our models using the stability of differences in the Fermat potential (proportional to time delay) with respect to modelling choices. We find that for 10/30 lenses, our models are cosmography or nearly cosmography grade (<3 per cent and 3–5 per cent variations). For 6/30 lenses, the models are close to cosmography grade (5–10 per cent). These results utilize informative priors and will need to be confirmed by further analysis. However, they are also likely to improve by extending the pipeline modelling sequence and options. In conclusion, we show that uniform cosmography grade modelling of large strong lens samples is within reach.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Uniform field in microwave cavities through the use of effective magnetic walls

Wire medium (WM) resonators have emerged as a promising realization for plasma haloscopes—devices designed to detect axions, a potential component of dark matter. Key factors influencing the detection probability include cavity volume, resonance quality factor, and form factor. While the form factor has been explored for resonant frequency tuning, its optimization for axion detection remains unexplored. Here, in this work, we present an approach to significantly enhancing the form factor of WM plasma haloscopes. By shifting the metal walls of the resonator by a quarter wavelength, we effectively convert an electric wall boundary condition into a magnetic wall one, allowing for an almost uniform mode. Theoretical analysis and numerical simulations confirm that this modification improves the electric field profile and boosts the form factor, while also slightly enhancing the quality factor. We validate these findings through experimental results from two prototype resonators: one with a standard geometry and another with a quarter-wave air gap between the WM and the walls. Additionally, our method provides a simple way to control the field profile within WM cavities, which can be explored for further applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Correlation energy of the uniform electron gas determined by ground-state conditional probability density functional theory

Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate exchange-correlation energies for the ground-state uniform gas. We also use the exchange hole in a CP antiparallel spin calculation to extract the high-density limit. We give a highly accurate analytic solution to the Thomas-Fermi model for this problem, showing its performance relative to Kohn-Sham and may be useful at high temperatures. We explore several approximations to the CP potential. Furthermore, results are compared to accurate parameterizations for both exchange-correlation energies and holes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Momentum distribution of the uniform electron gas at finite temperature: Effects of spin polarization

We carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization ξ. This allows us to unambiguously quantify the impact of spin effects on the momentum distribution function n(k) and related properties. We find that interesting physical effects like the interaction-induced increase in the occupation of the zero-momentum state n(0) substantially depend on ξ. Our results further advance the current understanding of the UEG as a fundamental model system, and are of practical relevance for the description of transport properties of warm dense matter in an external magnetic field. All PIMC results are freely available online and can be used as a benchmark for the development of methods and applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Charge Conservation beyond Uniformity: Spatially Inhomogeneous Electromagnetic Response in Periodic Solids

Nonlinear electromagnetic response functions have reemerged as a crucial tool for studying quantum materials, due to recently appreciated connections between optical response functions, quantum geometry, and band topology. Most attention has been paid to responses to spatially uniform electric fields, relevant to low-energy optical experiments in conventional solid state materials. However, magnetic and magnetoelectric phenomena are naturally connected by responses to spatially varying electric fields due to Maxwell’s equations. Furthermore, in the emerging field of moiré materials, characteristic lattice scales are much longer, allowing spatial variation of optical electric fields to potentially have a measurable effect in experiments. In order to address these issues, we develop a formalism for computing linear and nonlinear responses to spatially inhomogeneous electromagnetic fields. Starting with the continuity equation, we derive an expression for the second-quantized current operator that is manifestly conserved and model independent. Crucially, our formalism makes no assumptions on the form of the microscopic Hamiltonian and so is applicable to model Hamiltonians derived from tight-binding or calculations. We then develop a diagrammatic Kubo formalism for computing the wave vector dependence of linear and nonlinear conductivities, using Ward identities to fix the value of the diamagnetic current order by order in the vector potential. We apply our formula to compute the magnitude of the Kerr effect at oblique incidence for a model of a moiré-Chern insulator and demonstrate the experimental relevance of spatially inhomogeneous fields in these systems. We further show how our formalism allows us to compute the (orbital) magnetic multipole moments and magnetic susceptibilities in insulators. Turning to nonlinear response, we use our formalism to compute the second-order transverse response to spatially varying transverse electric fields in our moiré-Chern insulator model, with an eye toward the next generation of experiments in these systems. Published by the American Physical Society 2024

Physics↗
DOE OSTI2022

Tight Bounds on the Convergence of Noisy Random Circuits to the Uniform Distribution

We study the properties of output distributions of noisy random circuits. We obtain upper and lower bounds on the expected distance of the output distribution from the “useless” uniform distribution. These bounds are tight with respect to the dependence on circuit depth. Our proof techniques also allow us to make statements about the presence or absence of anticoncentration for both noisy and noiseless circuits. We uncover a number of interesting consequences for hardness proofs of sampling schemes that aim to show a quantum computational advantage over classical computation. Specifically, we discuss recent barrier results for depth-agnostic and/or noise-agnostic proof techniques. We show that in certain depth regimes, noise-agnostic proof techniques might still work in order to prove an often-conjectured claim in the literature on quantum computational advantage, contrary to what has been thought prior to this work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗