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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 505 records · Page 28

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NASA NTRS1998

A Study of Photon-Dominated Regions in Reflection Nebulae

The goals of this research were to determine the physical conditions of the Photon-Dominated Regions (PDRS) surrounding the cooler stars (BO-AO) of several reflection nebulae and to test theoretical "low-density" PDR models. In contrast to the substantial investigation on "high-density" PDRS, "low-density" PDRs have been adequately modelled, but have not been adequately tested. At the start of this project, we had reduced Kuiper Airborne Observatory spectra of several far-infrared (FIR) fine structure lines on eight reflection nebulae that cover a range in cooler stellar spectral types (AO-BO). We analyzed these data in the context of "low-density" PDR models asking the question: Do the physical conditions in these reflection nebulae change with stellar spectral type as predicted? A brief description of the findings as well as a short list of names and dates of anticipated publications are presented.

Meixner, Margaret↗

DOE OSTI2024

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics

We have developed a density functional tight-binding model for hydrocarbon excited state dynamics by referencing to high-level electronic structure theory and incorporating a many-body repulsive energy. We then validate our model against n-octane geometry optimizations, bond dissociation scans, and vibrational frequencies. Our model is approximately 10 3 times more efficient than hybrid time-dependent density functional theory calculations with comparable accuracy. In conclusion, our efforts enable longer timescale excited state simulations of photochemistry and scattering of incident radiation.

Chemical calculations↗

DOE OSTI2020

Evaluating turbulence models at high energy densities

The RESHOCK campaign at Lawrence Livermore National Laboratory has been working on increasing our understanding of the evolution of turbulent, unstable plasma interfaces which are applicable in various HED applications including ICF implosions. A common approach to model such interfaces involves the use of Renolds-Averaged-Navier-Stokes (RANS) models whose parameters have been constrained by theory and experiments. These parameter sets are not unique and the applicability of one set of tuned model parameters to systems with differing shock strengths or material densities has not been well tested. Our new NIF experiments, along with related studies of turbulent shear flows, provide data and model validation for plasma interfaces in the HED regime. Our experiments measure mixing-layer width at an unstable interface in the plasma regime and are specifically designed to challenge mix models of the Reynolds-Averaged-Navier-Stokes (RANS) type where turbulence is assumed to be fully developed, i.e. the flow exhibits a broad spectrum of length scales without memory of the initial condition.4 We utilize precise control of the initial interface conditions (densities on both sides of the interface, an initial rippled perturbation pattern consisting of equally weighted wavelengths between 10 and 20 microns, and initial material compositions) along with a repeatable drive history

36 MATERIALS SCIENCE↗

DOE OSTI2023

Multi-fidelity microstructure-induced uncertainty quantification by advanced Monte Carlo methods

Quantifying uncertainty associated with the microstructure variation of a material can be a computationally daunting task, especially when dealing with advanced constitutive models and fine mesh resolutions in the crystal plasticity finite element method (CPFEM). Numerous studies have been conducted regarding the sensitivity of material properties and performance to the mesh resolution and choice of constitutive model. However, a unified approach that accounts for various fidelity parameters, such as mesh resolutions, integration time-steps and constitutive models simultaneously is currently lacking. Further, this paper proposes a novel uncertainty quantification (UQ) approach for computing the properties and performance of homogenized materials using CPFEM, that exploits a hierarchy of approximations with different levels of fidelity. In particular, we illustrate how multi-level sampling methods, such as multi-level Monte Carlo (MLMC) and multi-index Monte Carlo (MIMC), can be applied to assess the impact of variations in the microstructure of polycrystalline materials on the predictions of homogenized materials properties. We show that by adaptively exploiting the fidelity hierarchy, we can significantly reduce the number of microstructures required to reach a certain prescribed accuracy. Finally, we show how our approach can be extended to a multi-fidelity framework, where we allow the underlying constitutive model to be chosen from either a phenomenological plasticity model or a dislocation-density-based model.

36 MATERIALS SCIENCE↗

DOE OSTI2015

THE GALEX/S{sup 4}G UV–IR COLOR–COLOR DIAGRAM: CATCHING SPIRAL GALAXIES AWAY FROM THE BLUE SEQUENCE

We obtained GALEX FUV, NUV, and Spitzer/IRAC 3.6 μm photometry for >2000 galaxies, available for 90% of the S{sup 4}G sample. We find a very tight GALEX blue sequence (GBS) in the (FUV–NUV) versus (NUV–[3.6]) color–color diagram, which is populated by irregular and spiral galaxies, and is mainly driven by changes in the formation timescale (τ) and a degeneracy between τ and dust reddening. The tightness of the GBS provides an unprecedented way of identifying star-forming galaxies and objects that are just evolving to (or from) what we call the GALEX green valley (GGV). At the red end of the GBS, at (NUV–[3.6]) > 5, we find a wider GALEX red sequence (GRS) mostly populated by E/S0 galaxies that has a perpendicular slope to that of the GBS and of the optical red sequence. We find no such dichotomy in terms of stellar mass (measured by M{sub [3.6]}) since both massive (M{sub ⋆}>10{sup 11}M{sub ⊙}) blue- and red-sequence galaxies are identified. The type that is proportionally more often found in the GGV is the S0-Sa’s, and most of these are located in high-density environments. We discuss evolutionary models of galaxies that show a rapid transition from the blue to the red sequence on a timescale of 10{sup 8} yr.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Spin dynamics of the generalized quantum spin compass chain

Here we calculate the dynamical spin structure factor of the generalized spin-1/2 compass spin chain using the density matrix renormalization group. The model, also known as the twisted Kitaev spin chain, was recently proposed to be relevant for the description of the spin chain compound CoNb 2 O 6 . It features bond-dependent interactions and interpolates between an Ising chain and a one-dimensional variant of Kitaev's honeycomb spin model. The structure factor, in turn, is found to interpolate from gapped and nondispersive in the Ising limit to gapless with nontrivial continua in the Kitaev limit. In particular, the component of the structure factor perpendicular to the Ising directions changes abruptly at the Kitaev point into a dispersionless continuum due to the emergence of an extensive ground-state degeneracy. We show this continuum is consistent with analytical Jordan-Wigner results. We also discuss implications for future inelastic scattering experiments and applications to materials, particularly CoNb 2 O 6 .

1-dimensional spin chains↗

NASA NTRS2017

The MSFC Solar Activity Future Estimation (MSAFE) Model

The Natural Environments Branch of the Engineering Directorate at Marshall Space Flight Center (MSFC) provides solar cycle forecasts for NASA space flight programs and the aerospace community. These forecasts provide future statistical estimates of sunspot number, solar radio 10.7 cm flux (F10.7), and the geomagnetic planetary index, Ap, for input to various space environment models. For example, many thermosphere density computer models used in spacecraft operations, orbital lifetime analysis, and the planning of future spacecraft missions require as inputs the F10.7 and Ap. The solar forecast is updated each month by executing MSAFE using historical and the latest month's observed solar indices to provide estimates for the balance of the current solar cycle. The forecasted solar indices represent the 13-month smoothed values consisting of a best estimate value stated as a 50 percentile value along with approximate +/- 2 sigma values stated as 95 and 5 percentile statistical values. This presentation will give an overview of the MSAFE model and the forecast for the current solar cycle.

Suggs, Ron↗

NASA NTRS2017

The MSFC Solar Activity Future Estimation (MSAFE) Model

Suggs, Ron↗

NASA NTRS2017

The MSFC Solar Activity Future Estimation (MSAFE) Model

Suggs, Ron↗

DOE OSTI2015

Characterization of swift heavy ion irradiation damage in ceria

We have examined microstructural evolution in irradiated ceria (CeO2) using swift heavy ion irradiation, electron microscopy, and atomistic simulation. CeO2, a UO2 fuel surrogate, was irradiated with gold ions at an energy of 1 GeV to fluences up to 1x1014 ions/cm2. Transmission electron microscopy accompanied by electron energy loss spectroscopy showed that the ion tracks were of similar size at all fluences, and that there was no chemical change in the ion track core. Classical molecular dynamics simulations of thermal spikes in CeO2 with energy deposition of 12 and 36 keV/nm show damage consisting of isolated point defects at the lower energy and defect clusters at 36 keV/nm, with no amorphization at either energy. Inferences are drawn from modeling about density changes in the ion track and the formation of interstitial loops that shed light on features observed by electron microscopy of swift heavy ion irradiated ceria.

Yablinsky, Clarissa↗

NASA NTRS2011

Performance of the IRI-2007 Model for Topside Ion Density and Composition Profiles During the 23/24 Solar Minimum

The recent solar minimum between cycles 23 and 24 was unusually extended and deep, resulting in an ionosphere that is significantly different from that expected based on previous solar minima. The ion density and composition estimates from the Communication/Navigation Outage Forecast System (C/NOFS) satellite are used to evaluate the performance of the IRI-2007 model between 400 and 850 kIn altitude in equatorial regions. The current model is shown to typically overestimate the expected topside density of 0+ and underestimate the density of H+ during 2008 and 2009. The overestimation of ion density by IRI-2007 is found to vary with local time and longitude.

Klenzing, J. H.↗

DOE OSTI2018

Ab initio translationally invariant nonlocal one-body densities from no-core shell-model theory

Not Available

Burrows, M.↗

DOE OSTI2022

Modeling atomically mixed graded density impactors

Graded density impactors (GDIs) are multi-material composite impactors used in gas gun experiments to tailor the drive conditions imparted to a sample test material. Previous graded density impactors generally rely on thin, but discrete, layers of different materials. The thinner and the greater number of layers will result in smoother compression. Taken to the limit of very thin layers would be pure material 1 at one surface, such as the front surface of an impactor, smoothly transitioning at the atomic scale to pure material 2 on the back surface. Such an impactor can initially shock, then smoothly compresses a material during a dynamic experiment. This type of experiment can serve to explore a larger region of thermodynamic space than a single or even multi-shock experiments. An overview of how graded density impactors are made is reviewed and sample results are given. Additionally, a strategy for modeling these kinds of impactors is presented. The length scales of constituent mixing are given from the experimental build through electrochemical-deposition. Equation of state models for pure constituents and their subsequent mixtures are presented. It is demonstrated that the time scales for pressure and temperature equilibration, for atomically mixed GDIs, are short enough to be a justifiable closure for the resulting multiphase flow. Furthermore, we present simulation results of dynamic shock followed by a ramp compression, utilizing a silver/gold graded density impactor, onto a tantalum sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Creation of an Fe 3 P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations

The mineral schreibersite, e.g., Fe 3 P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require quantum simulation approaches, which can be too computationally cumbersome to study sufficient time and length scales for this process. In this regard, we have created a computationally efficient semiempirical quantum density functional tight binding (DFTB) model for iron and phosphorus-containing materials by adopting an existing semiautomated workflow that represents many-body interactions by linear combinations of Chebyshev polynomials. Here, we have utilized a relatively small training set to optimize a DFTB model that is accurate for schreibersite physical and chemical properties, including its bulk properties, surface energies, and water absorption. We then show that our model shows strong transferability to several iron phosphide solids as well as multiple allotropes of iron metal. Our resulting DFTB parametrization will allow us to interrogate schreibersite aqueous decomposition at longer time and length scales than standard quantum approaches, providing for more detailed investigations of its role in prebiotic chemistry on early Earth.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets

We present a model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm produces DFBSs suitable for accurate robust DF approximation of 2-particle interactions in mean-field and correlated electronic structures. The algorithm is designed to (a) saturate the OBS product space by a large regularized set of primitive solid-harmonic Gaussian shells with nonuniform distribution of exponents, followed by (b) pruning of the shells according to their contributions to the 2- body energy of a correlated atomic ensemble. Building the DFBS generator model almost exclusively on mathematical and physical principles allows one to limit the number of parameters that control the density fitting error to three, with a single set of parameters sufficient for computations with all basis cardinal numbers, with and without correlation of core electrons, with and without scalar and spin-dependent relativistic effects, spanning almost all of the Periodic Table. Performance assessment included basis sets up to quadruple-ζ quality from several major basis set families, using molecules composed of main-group, d-block, and f-block elements. The resulting DF errors in Hartree−Fock and second-order MP2 energies (with relativistic all-electron treatments, when appropriate) were on the order of 20 and 10 μE h per electron, respectively.

Approximation↗

DOE OSTI2021

Renormalized site density functional theory for models of ion hydration

Development of accurate statistical mechanics models of molecular liquid systems is a problem of great practical and fundamental importance. Site-density functional theory (SDFT) is one of the promising directions in this area, but its success hinges upon the ability to efficiently reconcile co-existence of two distinct intra- and inter-molecular interaction regimes in a molecular liquid. Renormalized formulation of site-density functional theory (RSDFT), that we have recently developed, resolves this problem by introducing an additional potential field variable that decouples two interaction scales and maps the molecular liquid problem onto the effective simple liquid mixture. This work provides a critical assessment of RSDFT for the hydrated ion system - a problem, which historically has always been one of the most difficult cases for SDFT applications. Using two-site model of water, we perform a comprehensive analysis of hydrated alkali metal and halogen ions, including both structural and free energy based characteristics. The results indicate that RSDFT provides a significant improvement over conventional 3D-RISM implementations, and may prove useful in coarse grained simulations based on two-site solvent models.

Chuev, Gennady N.↗

NASA NTRS2000

Physical Activity and Bone Density in Women

A mathematical model of bone density regulation as a function of the daily tissue "effective" stress has been derived. Using the model, the influence of daily activity in the form of a daily loading history has been related to bone density of the calcaneus. The theory incorporates a stress exponent m to account for differences in the importance of magnitude and number of load cycles experienced during daily activity. We have derived a parameter from the model, the "Bone Density Index" (BDI). We have developed a method of collecting daily habitual loading histories using an insole force sensor interfaced to a portable digital data logger carried in a fanny pack. Our goal for this study was to determine a stress exponent, m, relating GRFz history to Calcaneal Bone Mineral Density (CBMD).

Bowley, Susan M.↗