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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

High-density integrated delay line using extreme skin-depth subwavelength grating waveguides

Optical delay lines control the flow of light in time, introducing phase and group delays for engineering interferences and ultrashort pulses. Photonic integration of such optical delay lines is essential for chip-scale lightwave signal processing and pulse control. However, typical photonic delay lines based on long spiral waveguides require extensively large chip footprints, ranging from mm 2 to cm 2 scales. Here we present a scalable, high-density integrated delay line using a skin-depth engineered subwavelength grating waveguide, i.e., an extreme skin-depth (eskid) waveguide. The eskid waveguide suppresses the crosstalk between closely spaced waveguides, significantly saving the chip footprint area. Our eskid-based photonic delay line is easily scalable by increasing the number of turns and should improve the photonic chip integration density.

Ahmed, Ishtiaque↗
DOE OSTI2024

Optical analysis of III-nitride micro-light-emitting diodes with different sidewall treatments at low current density operation

Here, in this work, the optical efficiency of III-nitride blue micro-LEDs (μLEDs) ranged from 5 × 5 to 60 × 60 μm 2 with different sidewall treatments at low current density range was investigated. The results showed dielectric sidewall passivation using atomic layer deposition (ALD) has superior optical enhancement compared to conventional RF sputtering, where most of the enhancement occurred at low current density range. Additionally, the use of ALD sidewall passivation and chemical treatment offered significant efficiency improvement for different sizes of μLEDs at operating less than 1 A cm −2 and the devices without sidewall treatments did not emit light. The effect of sidewall treatments to the effective Shockley–Read–Hall (SRH) nonradiative recombination coefficient, or the effective A coefficient from the ABC model, was estimated. The effective SRH nonradiative recombination coefficient was suppressed by two orders of magnitude for devices with sidewall treatments compared to devices without sidewall passivation.

Wong, Matthew S.↗
NASA NTRS2002

Measurement of Correlation Between Flow Density, Velocity, and Density*velocity(sup 2) with Far Field Noise in High Speed Jets

To locate noise sources in high-speed jets, the sound pressure fluctuations p', measured at far field locations, were correlated with each of radial velocity v, density rho, and phov(exp 2) fluctuations measured from various points in jet plumes. The experiments follow the cause-and-effect method of sound source identification, where correlation is related to the first, and correlation to the second source terms of Lighthill's equation. Three fully expanded, unheated plumes of Mach number 0.95, 1.4 and 1.8 were studied for this purpose. The velocity and density fluctuations were measured simultaneously using a recently developed, non-intrusive, point measurement technique based on molecular Rayleigh scattering. It was observed that along the jet centerline the density fluctuation spectra S(sub rho) have different shapes than the radial velocity spectra S(sub v), while data obtained from the peripheral shear layer show similarity between the two spectra. Density fluctuations in the jet showed significantly higher correlation, than either rhov(sub 2) or v fluctuations. It is found that a single point correlation from the peak sound emitting region at the end of the potential core can account for nearly 10% of all noise at 30 to the jet axis. The correlation, representing the effectiveness of a longitudinal quadrupole in generating noise 90 to the jet axis, is found to be zero within experimental uncertainty. In contrast rhov(exp 2) fluctuations were better correlated with sound pressure fluctuation at the 30 location. The strongest source of sound is found to lie at the centerline and beyond the end of potential core.

Panda, Jayanta↗
DOE OSTI2026

Evaluating hydrogen permeation through medium-density and high-density polyethylene pipes to enable a hydrogen-compatible infrastructure

As the United States and the global community pursue energy abundance and resilience, hydrogen is becoming a critical energy carrier. The future of hydrogen transport depends on one thing: verifying that today’s pipelines are hydrogen ready. This study investigates the permeation behavior of medium-density polyethylene (MDPE) and high-density polyethylene (HDPE) pipelines under pure hydrogen gas environment at various pressures and temperatures. Using thermal desorption analysis (TDA) and direct pipe permeability measurements, hydrogen loss rates are quantified, revealing minimal permeation losses (< 10.5 g/km/day) under realistic operating conditions. Effects of temperature and pressure with Standard Dimension Ratios (SDR), were evaluated to determine their influence on permeation rates of MDPE and HDPE pipelines. In addition, ex-situ density and degree of crystallinity (DOC) of MDPE and HDPEs after hydrogen exposure were also investigated to understand pressure-dependency of polymer properties. The findings provide essential data for assessing polymer-based pipeline materials for safe and reliable hydrogen transport.

08 HYDROGEN↗
DOE OSTI2021

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for strongly correlated systems can lead to poor predictions of the dipole moments in those cases. Here, we derive the analytical expression for obtaining the electric dipole moment by multiconfiguration pair density functional theory (MCPDFT), and we assess the accuracy of MC-PDFT for predicting dipole moments at equilibrium and nonequilibrium geometries. We show that MC-PDFT dipole moment curves have reasonable behavior even for stretched geometries, and they significantly improve upon the CASSCF results by capturing more electron correlation. Herein, the analysis of a dataset consisting of 18 first-row transition metal diatomics and 6 main-group polyatomic molecules with multireference character suggests that MC-PDFT and its hybrid extension (HMC-PDFT) perform comparably to CASPT2 and MRCISD+Q methods and have a mean unsigned deviation of 0.2–0.3 D with respect to the best available dipole moment reference values. We explored the dependence of the predicted dipole moments upon the choice of the on-top density functional and active space, and we recommend the tPBE and hybrid tPBE0 on-top choices for the functionals combined with the moderate correlated participating orbital scheme for selecting the active space. With these choices, the mean unsigned deviations (in debyes) of the calculated equilibrium dipole moments from the best estimates are 0.77 for CASSCF, 0.29 for MC-PDFT, 0.24 for HMCPDFT, 0.28 for CASPT2, and 0.25 for MRCISD+Q. These results are encouraging because the computational cost of MC-PDFT or HMC-PDFT is largely reduced compared to the CASPT2 and MRCISD+Q methods.

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

Anomalous Superfluid Density in a Disordered Charge-Density-Wave Material: Pd-Intercalated ErTe 3

We image local superfluid density in single crystals of Pd-intercalated ErTe 3 below the superconducting critical temperature T c , well below the onset temperature T CDW of (disordered) charge-density-wave order. We find no detectable inhomogeneities on micron scales. Furthermore, we observe a rapid increase of the superfluid density below T c , deviating from the behavior expected in a conventional Bardeen-Cooper-Schrieffer superconductor, and show that the temperature dependence is qualitatively consistent with a combination of quantum and thermal phase fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Hydrogen from low-density polyethylene via nonthermal plasma: Effects of energy density and process parameters

Nonthermal plasma processes are promising for the modular valorization of plastic waste, especially into hydrogen and carbon materials, due to their high intensity, lack of reliance on catalysts or consumables, and suitability to be directly powered by electricity. We investigate the production of hydrogen from low-density polyethylene (LDPE) as a plastic waste model using streamer Dielectric Barrier Discharge (sDBD) plasma in nitrogen at atmospheric pressure. Here, we examine the effects of process energy density (energy input per unit of feedstock mass), feedstock mass, and plasma intensity (electric voltage) on plasma properties, hydrogen yield and energy efficiency via gas chromatography, optical emission spectroscopy, and electrical diagnostics, together with reactor-scale and nonlinear electric circuit modeling. The characteristic temperature of free electrons in the sDBD plasma is approximately 15000 K (1.3 eV), and that of gas species 10 times lower, demonstrating strong thermal non-equilibrium that can lead to molecular bond scission via charged species impact rather than direct heating. Experimental results show that higher energy density leads to greater hydrogen production and diminishing energy efficiency, and that higher plasma intensity and larger feedstock mass lead to greater hydrogen yield due to higher plasma temperatures and enhanced energy fluxes to the feedstock.

08 HYDROGEN↗
DOE OSTI2021

How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?

Noncovalent intermolecular interactions are very important in many research areas. Therefore, it is vital to understand the extent to which approximate density functionals give a proper description of noncovalent interactions. Previous research has demonstrated that some approximate density functionals can predict usefully accurate interaction energies for many noncovalent systems; however, most of that work is limited to small and moderate-sized molecules. Very recently though, accurate benchmarks have become available for some very large molecules. Here, the present work applies 21 approximate density functionals to compute the binding energies of seven large molecular systems that have a number of atoms ranging from 200 to 910. The results are judged by comparison to the recently published CIM-DLPNO-CCSD(T) results, which are assumed to provide a reliable benchmark. The five most accurate methods among those tested are found to be PW6B95-D4, PW6B95-D3(BJ), revM11, M06-L, and MN15.

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

Interfacial Ice Density Fluctuations Inform Surface Ice-Philicity

The propensity of a surface to nucleate ice or bind to ice is governed by its ice-philicity─its relative preference for ice over liquid water. However, the relationship between the features of a surface and its ice-philicity is not well understood, and for surfaces with chemical or topographical heterogeneity, such as proteins, their ice-philicity is not even well-defined. In the analogous problem of surface hydrophobicity, it has been shown that hydrophobic surfaces display enhanced low water-density (vapor-like) fluctuations in their vicinity. To interrogate whether enhanced ice-like fluctuations are similarly observed near ice-philic surfaces, here we use molecular simulations and enhanced sampling techniques. Using a family of model surfaces for which the wetting coefficient, k , has previously been characterized, we show that the free energy of observing rare interfacial ice-density fluctuations decreases monotonically with increasing k . By utilizing this connection, we investigate a set of fcc systems and find that the (110) surface is more ice-philic than the (111) or (100) surfaces. By additionally analyzing the structure of interfacial ice, we find that all surfaces prefer to bind to the basal plane of ice, and the topographical complementarity of the (110) surface to the basal plane explains its higher ice-philicity. Using enhanced interfacial ice-like fluctuations as a measure of surface ice-philicity, we then characterize the ice-philicity of chemically heterogeneous and topologically complex systems. In particular, we study the spruce budworm antifreeze protein (sbwAFP), which binds to ice using a known ice-binding site (IBS) and resists engulfment using nonbinding sites of the protein (NBSs). We find that the IBS displays enhanced interfacial ice-density fluctuations and is therefore more ice-philic than the two NBSs studied. We also find the two NBSs are similarly ice-phobic. By establishing a connection between interfacial ice-like fluctuations and surface ice-philicity, our findings thus provide a way to characterize the ice-philicity of heterogeneous surfaces.

crystals↗
DOE OSTI2021

Effect of Graft Molecular Weight and Density on the Mechanical Properties of Polystyrene-Grafted Cellulose Nanocrystal Films

In this work, polymer-grafted nanoparticle (PGN) films were prepared from polystyrene (PS) grafted to rodlike cellulose nanocrystals (MxG-CNC-g-PS) with a controllable grafting density (0.03–0.25 chains/nm 2 ) and molecular weight (5–60 kg/mol). These nanorod-based PGNs are solution- and melt-processible, permitting access to one-component composite films with high nanofiller loadings (with up to 55 wt %). The impact of both grafted polymer density and molecular weight on the mechanical properties of the films was investigated and related to the polymer brush conformation: concentrated polymer brush (CPB), semidilute polymer brush (SDPB), or CPB core with SDPB corona (CPB/SDPB). The rubbery regime storage modulus (above $T_g$) showed 2 orders of magnitude increase, maximizing at a low degree of polymerization (N) and low grafting density (σ). Fracture toughness was maximized in samples with the grafted polymer in the SDPB or CPD/SDPB (higher N and relatively low σ) regime and showed enhancement relative to PS of molecular weight similar to the graft. In line with prior computation predictions, optimizing for both rubbery modulus and fracture toughness in such nanorod-based PGN films requires the polymers in the SDPB regime and CNC loading levels (ca. 50–60 wt %) that are difficult to attain in more traditional two-component CNC composites.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thin Cation-Exchange Layers Enable High-Current-Density Bipolar Membrane Electrolyzers via Improved Water Transport

With suitable water dissociation (WD) catalysts, bipolar membranes (BPMs) can efficiently dissociate water into H + and OH – at the junction between anion- and cation-exchange layers (AEL and CEL, respectively). First, however, water must be transported through the AEL or CEL and thus against the outward flow of hydrated H + and OH – . This is a challenge intrinsic to the BPM architecture and limits operation to current densities typically less than ~0.5 A·cm –2 . Here we explore how water transport affects durability and performance in reference alkaline and acidic membrane electrolyzers, and we use the insight gained to design BPMs with improved water transport. We demonstrate a thin-CEL BPM (2-μm Nafion CEL|~200 nm TiO 2 |~200 nm NiO + ionomer|50 μm Sustainion AEL) which maintains a pH difference of ~14 units between the anode and cathode for current densities of up to 3.4 A·cm –2 with a total water electrolysis voltage of ~4 V and an estimated WD overpotential of ~1.5 V. Finally, such high-current-density operation is crucial for key emerging BPM applications, including in water and carbon-dioxide electrolyzers and in (regenerative) fuel cells.

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

Dual quantum spin Hall insulator by density-tuned correlations in TaIrTe 4

The convergence of topology and correlations represents a highly coveted realm in the pursuit of new quantum states of matter. Introducing electron correlations to a quantum spin Hall (QSH) insulator can lead to the emergence of a fractional topological insulator and other exotic time-reversal-symmetric topological order, not possible in quantum Hall and Chern insulator systems. Here, in this study, we report a new dual QSH insulator within the intrinsic monolayer crystal of TaIrTe 4 , arising from the interplay of its single-particle topology and density-tuned electron correlations. At charge neutrality, monolayer TaIrTe 4 demonstrates the QSH insulator, manifesting enhanced nonlocal transport and quantized helical edge conductance. After introducing electrons from charge neutrality, TaIrTe 4 shows metallic behaviour in only a small range of charge densities but quickly goes into a new insulating state, entirely unexpected on the basis of the single-particle band structure of TaIrTe 4 . This insulating state could arise from a strong electronic instability near the van Hove singularities, probably leading to a charge density wave (CDW). Remarkably, within this correlated insulating gap, we observe a resurgence of the QSH state. The observation of helical edge conduction in a CDW gap could bridge spin physics and charge orders. The discovery of a dual QSH insulator introduces a new method for creating topological flat minibands through CDW superlattices, which offer a promising platform for exploring time-reversal-symmetric fractional phases and electromagnetism.

electronic devices↗
DOE OSTI2022

Density reconstruction in convergent high-energy-density systems using x-ray radiography and Bayesian inference

X-ray radiography is a technique frequently used to diagnose convergent high-energy-density (HED) systems, such as inertial confinement fusion implosion, and provides unique information that is not available through self-emission measurements. In this work, we investigate the scope and limits of that information using a radiography simulation combined with the Bayesian inference workflow. The accuracy of density reconstruction from simulated radiographs of spherical implosions driven with 27 kJ laser energy is assessed, including the increase or decrease in accuracy due to the addition of Lagrangian marker layers, Poisson noise, and improved prior information. This work is the first to present the full uncertainty distributions inferred from radiography analysis in HED systems and demonstrates the importance of constructing the full posterior probability density, as opposed to a point estimate, due to the modal structure of the likelihood surface introduced by typical experimental noise sources. This general methodology can be used both for robust analysis of radiographic data and for an improved design of radiography experiments by modeling the full experimental system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Tetrahedral Lithium Stuffing in Disordered Rocksalt Cathodes for High-Power-Density and Energy-Density Batteries

Li-rich cation-disordered rocksalt (DRX) materials introduce new paradigms in the design of high-capacity Li-ion battery cathode materials. However, DRX materials show strikingly sluggish kinetics due to random Li percolation with poor rate performance. Here, in this study, we demonstrate that Li stuffing into the tetrahedral sites of the Mn-based rocksalt skeleton injects a novel tetrahedron-octahedron-tetrahedron diffusion path, which acts as a low-energy-barrier hub to facilitate high-speed Li transport. Moreover, the enhanced stability of lattice oxygen and the suppression of transition metal migration preserve the efficacy of the Li percolation network during cycling. Overall, the tetrahedral Li stuffing DRX material exhibits high energy density (311 mAh g -1 , 923 Wh kg -1 ) and high power density (251 mAh g -1 , 697 Wh kg -1 at 1000 mA g -1 ). Our results highlight the potential to develop high-performance and earth-abundant cathode materials within the extensive range of rocksalt compounds.

Disordered Rocksalt Cathodes↗
DOE OSTI2024

Tunable noninteracting free-energy density functionals for high-energy-density physics applications

In this work, we introduce the concept of a tunable noninteracting free-energy density functional and present two examples realized: (i) via a simple one-parameter convex combination of two existing functionals and (ii) via the construction of a generalized gradient approximation (GGA) enhancement factor that contains one free parameter and is designed to satisfy a set of incorporated constraints. Functional (i), constructed as a combination of the local Thomas–Fermi and a pseudopotential-adapted GGA for the noninteracting free-energy, has already demonstrated its practical usability for establishing the high temperature end of the equation of state of deuterium [Phys. Rev. B 104, 144104 (2021)] and CHON resin [Phys. Rev. E 106, 045207 (2022)] for inertial confinement fusion applications. Hugoniot calculations for liquid deuterium are given as another example of how the application of computationally efficient orbital-free density functional theory (OF-DFT) can be utilized with the employment of the developed functionals. Once the functionals have been tuned such that the OF-DFT Hugoniot calculation matches the Kohn–Sham solution at some low-temperature point, agreement with the reference Kohn–Sham results for the rest of the high temperature Hugoniot path is very good with relative errors for compression and pressure on the order of 2% or less.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP DFT calculations can overcome the convergence problems of Kohn-Sham DFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory

We propose a general machine learning-based framework for building an accurate and widely applicable energy functional within the framework of generalized Kohn–Sham density functional theory. To this end, we develop a way of training self-consistent models that are capable of taking large datasets from different systems and different kinds of labels. Here, we demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules. It can be continuously improved when more and more data are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗