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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 OSTI2018

Pair-density waves, charge-density waves, and vortices in high- T c cuprates

A recent scanning tunneling microscopy (STM) experiment reports the observation of a charge-density wave (CDW) with a period of approximately 8a in the halo region surrounding the vortex core, in striking contrast to the approximately 4a period CDWs that are commonly observed in the cuprates. Inspired by this work, we study a model where a bidirectional pair-density wave (PDW) with period 8 is at play. This further divides into two classes: (1) where the PDW is a competing state of the d-wave superconductor and can exist only near the vortex core where the d-wave order is suppressed and (2) where the PDW is the primary order, the so-called “mother state” that persists with strong phase fluctuations to high temperature and high magnetic field and lies behind the pseudogap phenomenology. We study the charge-density wave structures near the vortex core in these models. We emphasize the importance of the phase winding of the d-wave order parameter. The PDW can be pinned by the vortex core due to this winding and become static. Furthermore, the period-8 CDW inherits the properties of this winding, which gives rise to a special feature of the Fourier transform peak, namely, it is split in certain directions. There is also a line of zeros in the inverse Fourier transform of filtered data. We propose that these are key experimental signatures that can distinguish between the PDW-driven scenario from the more mundane option that the period-8 CDW is primary. We discuss the pro's and con's of the options considered above. Lastly, we attempt to place the STM experiment in the broader context of pseudogap physics of underdoped cuprates and relate this observation to the unusual properties of x-ray scattering data on CDW carried out to very high magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A High-Speed High-Power-Density Non-Heavy Rare-Earth Permanent Magnet Traction Motor

There has been a global push for higher torque density and lower cost traction motors. The use of non-heavy rare-earth (non-HRE) permanent magnet materials in traction motors are being investigated for the sustainability, profitability and affordability of electric vehicles and to broaden their adoption. A 20,000-rpm permanent magnet traction motor using non-HRE magnet materials is proposed. A dual three-phase winding configuration driven by a segmented dual three-phase drive is proposed to reduce the current ripple, and as a result, the DC Link capacitor, as well as to ease the voltage constraint at high speed and eliminate any risk of uncontrolled regeneration. Furthermore, the dual winding configuration enables a fault tolerant design which is useful for reliability. The paper presents comprehensive electromagnetic, thermal and mechanical designs and analyses using an integrated approach. The results have shown that the design is robust against demagnetization and confirmed its thermal and mechanical viability.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Structural unit charge density and molecular cation templating effects on orientational geometric isomerism and interlayer spacing in 2-D uranyl sulfates

The new uranyl aqua sulfate compound [({CH_3}{sub 3}N{sub 2}C{sub 3}H{sub 3}{CH_2COOH})(H{sub 3}O)] [(UO{sub 2}){sub 2}(SO{sub 4}){sub 3}(H{sub 2}O)]·1.5H{sub 2}O was synthesized and the crystal structure determined. The two-dimensional uranyl-aqua sulfate compound exhibits a previously reported anionic structural unit topology, but features an interstitial complex incorporating hydronium in the form of a disorder Zundel cation and the cation moiety from the ionic liquid 1-carboxymethyl 3-methylimidazolium bistriflimide [HBetMIm][Tf{sub 2}N], which forms hydrogen bonding dimer pairs. An analysis of similar uranyl sulfate complexes from the literature is conducted to explore the relative importance and role of structure directing factors in alkylammonium charge-balanced two-dimensional uranyl sulfates. A correlation is observed between structural unit charge density and interlayer spacing, with a concomitant direction of structural and orientational geometric isomerism of the anionic structural unit. We discuss the role of synthetic conditions and molecular cation properties in directing structural unit formation through charge density matching and hydrogen bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Orbiter thermal pressure drop characteristics for shuttle orbiter thermal protection system components: High density tile, low density tile, densified low density tile, and strain isolation pad

Pressure drop tests were conducted on available samples of low and high density tile, densified low density tile, and strain isolation pads. The results are presented in terms of pressure drop, material thickness and volume flow rate. Although the test apparatus was only capable of a small part of the range of conditions to be encountered in a Shuttle Orbiter flight, the data serve to determine the type of flow characteristics to be expected for each material type tested; the measured quantities also should serve as input for initial venting and flow through analysis.

Lawing, P. L.↗
DOE OSTI2026

Data for Propagation Method and Planting Density Influence Canopy Developmental Transition and Biomass Productivity in Miscanthus × giganteus

Understanding how establishment practices influence the mechanisms underlying Miscanthus × giganteus (miscanthus) productivity and canopy development is critical for optimizing management. Data was collected during the juvenile (2011–2013) and mature (2024) phases of a long-term field experiment established in Urbana, Illinois, to evaluate the effects of propagation method (plug propagation [PP] and rhizome propagation [RP]), planting density (1.0, 0.75, and 0.25 plants m⁻²), and nitrogen application (0 and 67 kg N ha⁻¹) on end-of-season biomass yield, tiller mass, tiller density, and tiller height. Linear regression models identified the dominant predictors of yield across stand ages and management regimes. Planting density, nitrogen (N) application, and propagation method significantly influenced early yield and canopy development. During the juvenile phase, biomass yield was driven by tiller density due to canopy expansion; in the mature phase, yield became driven by tiller mass. The PP plots produced higher tiller density than the RP plots, resulting in faster canopy closure and higher juvenile-phase yields. Rhizome-propagated (RP) plots produced lower tiller density, but individual tillers were 3.3–6.4 g tiller−1 heavier than PP tillers. After the canopy reached equilibrium, the PP and RP yields were similar because greater RP tiller mass compensated for its lower tiller density. Higher planting density resulted in greater yield and tiller density during the second year (2012), but this effect was absent from the third year (2013) onward. In the juvenile phase, N fertilization enhanced yield by 1.6–3.4 Mg ha−1. Initiating fertilization in 2013 on unfertilized plots produced biomass similar to that in fertilized plots, suggesting yield recovery in the mature phase. These findings revealed that establishment strategies, including propagation method and planting density, influence juvenile miscanthus canopy development and productivity, transitioning from tiller-density- to mass-dominated yields, but not mature phase productivity.

Miscanthus↗
DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗
DOE OSTI2018

A novel approach for estimating densities of secretive species from road-survey and spatial-movement data

Accurate estimates of population density are a critical component of effective wildlife conservation and management. However, many snake species are so secretive that their density cannot be determined using traditional methods such as capture–mark–recapture. Thus, the status of most terrestrial snake populations remains completely unknown. We developed a novel simulation-based technique for estimating density of secretive snakes that combined behavioural observations of snake road-crossing behaviour (crossing speed), effort-corrected road-survey data, and simulations of spatial movement patterns derived from radio-telemetry, without relying on mark–recapture. Here, we used radio-telemetry data to parameterise individual-based movement models that estimate the frequency with which individual snakes cross roads and used information on survey vehicle speed and snake crossing speed to determine the probability of detecting a snake, given that it crosses the road transect during a survey. Snake encounter frequencies during systematic road surveys were then interpreted in light of detection probabilities and simulation model results to estimate snake densities and to assess various factors likely to affect abundance estimates. We demonstrated the broad applicability of this approach through a case study of the imperiled southern hognose snake (Heterodon simus) in the North Carolina (USA) Sandhills. We estimated that H. simus occurs at average densities of 0.17 ha –1 in the North Carolina Sandhills and explored the sensitivity of this estimate to assumptions and variation in model parameters. Our novel method allowed us to generate the first abundance estimates for H. simus. We found that H. simus exists at low densities relative to congeners and other mid-sized snake species, raising concern that this species may not only have declined in geographic range, but may also occur at low densities or be declining in their strongholds, such as the North Carolina Sandhills. We present a framework for estimating density of species that have traditionally been considered too secretive to study at the population level. This method will greatly enhance our ability to study and manage a wide variety of snake species and could be applied to other secretive wildlife species that are most frequently encountered during road surveys.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Instability Analysis of a Low-Density Gas Jet Injected into a High-Density Gas

The objective of this study was to determine the effects of buoyancy on the absolute instability of low-density gas jets injected into high-density gas mediums. Most of the existing analyses of low-density gas jets injected into a high-density ambient have been carried out neglecting effects of gravity. In order to investigate the influence of gravity on the near-injector development of the flow, a linear temporal stability analysis and a spatio-temporal stability analysis of a low-density round jet injected into a high-density ambient gas were performed. The flow was assumed to be isothermal and locally parallel; viscous and diffusive effects were ignored. The variables were represented as the sum of the mean value and a normal-mode small disturbance. An ordinary differential equation governing the amplitude of the pressure disturbance was derived. The velocity and density profiles in the shear layer, and the Froude number (signifying the effects of gravity) were the three important parameters in this equation. Together with the boundary conditions, an eigenvalue problem was formulated. Assuming that the velocity and density profiles in the shear layer to be represented by hyperbolic tangent functions, the eigenvalue problem was solved for various values of Froude number. The temporal growth rates and the phase velocity of the disturbances were obtained. It was found that the presence of variable density within the shear layer resulted in an increase in the temporal amplification rate of the disturbances and an increase in the range of unstable frequencies, accompanied by a reduction in the phase velocities of the disturbances. Also, the temporal growth rates of the disturbances were increased as the Froude number was reduced (i.e. gravitational effects increased), indicating the destabilizing role played by gravity. The spatio-temporal stability analysis was performed to determine the nature of the absolute instability of the jet. The roles of the density ratio, Froude number, Schmidt number, and the lateral shift between the density and velocity profiles on the jet s absolute instability were determined. Comparisons of the results with previous experimental studies show good agreement when the effects of these variables are combined together. Thus, the combination of these variables determines how absolutely unstable the jet will be. Experiments were carried out to observe the qualitative differences between a round low-density gas jet injected into a high-density gas (helium jet injected into air) and a round constant density jet (air jet injected into air). Flow visualizations and velocity measurements in the near-injector region of the helium jet show more mixing and spreading of the helium jet than the air jet. The vortex structures develop and contribute to the jet spreading causing the helium jet to oscillate.

Lawson, Anthony Layiwola↗
DOE OSTI2017

Effect of the medium’s density on the hydrocyclonic separation of waste plastics with different densities

Highlights: • The density of medium is the key parameter to separate plastic particles. • The paper shows the theoretical analysis is in good agreement with test. • The optimum value of the medium’s density was obtained. • The optimum value of the medium’s density lies near that of denser particles. - Abstract: Hydrocyclones can be applied to recycle waste plastics with different densities through separating plastics based on their differences in densities. In the process, the medium density is one of key parameters and the value of the medium’s density is not just the average of the density of two kinds of plastics separated. Based on the force analysis and establishing the equation of motion of particles in the hydrocyclone, a formula to calculate the optimum separation medium density has been deduced. This value of the medium’s density is a function of various parameters including the diameter, density, radial position and tangential velocity of particles, and viscosity of the medium. Tests on the separation performance of the hydrocyclone has been conducted with PET and PVC particles. The theoretical result appeared to be in good agreement with experimental results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

Here, we show that using complex, spin-restricted orbitals in Kohn-Sham (KS) density functional theory allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals. We further show that the real part of a complex RKS (CRKS) density matrix can be nonidempotent when the imaginary part of the density matrix is not zero. Using CRKS orbitals shows significant improvements in the triplet-singlet gaps of a benchmark set, called TS12, for well-established, widely used density functionals. Moreover, it was shown that RKS and UKS yield qualitatively wrong charge densities and spin densities, respectively, leading to worse energetics. We demonstrate that representative modern density functionals show surprisingly no improvement even with a qualitatively more accurate density from CRKS orbitals. To this end, our work not only provides a way to escape the symmetry dilemma whenever there exists a CRKS solution, but also suggests a new route to design better approximate density functionals.

74 ATOMIC AND MOLECULAR PHYSICS↗