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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

RF-transpond: A 1D coupled cold plasma wave and plasma transport model for ponderomotive force driven density modification parallel to B

The RF-Transpond code couples a fluid plasma transport solver with a frequency domain cold plasma RF wave solver in a 1D domain parallel to a strong background magnetic field. A ponderomotive force term proportional to parallel gradients in the electric field strength is included in the transport model in order to describe ponderomotive effects in the scrape-off layer (SOL) of fusion plasmas. The transport and wave codes are verified independently and a coupled case corresponding to experimental parameters from the LArge Plasma Device (LAPD) is presented. The density perturbation ratio R n , calculated to describe ponderomotive force driven modifications, is up to 20% for the simulation inputs used.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2015

Long Term Variability of Cygnus X-1. VII. Orbital Variability of the Focused Wind in Cyg X-1/HDE 226868 System

Binary systems with an accreting compact object offer a unique opportunity to investigate the strong, clumpy, line-driven winds of early-type supergiants by using the compact object's X-rays to probe the wind structure. We analyze the two-component wind of HDE 226868, the O9.7Iab giant companion of the black hole Cyg X-1, using 4.77 Ms Rossi X-ray Timing Explorer (RXTE) observations of the system taken over the course of 16 years. Absorption changes strongly over the 5.6 d binary orbit, but also shows a large scatter at a given orbital phase, especially at superior conjunction. The orbital variability is most prominent when the black hole is in the hard X-ray state. Our data are poorer for the intermediate and soft state, but show signs for orbital variability of the absorption column in the intermediate state. We quantitatively compare the data in the hard state to a toy model of a focussed Castor-Abbott- Klein wind: as it does not incorporate clumping, the model does not describe the observations well. A qualitative comparison to a simplified simulation of clumpy winds with spherical clumps shows good agreement in the distribution of the equivalent hydrogen column density for models with a porosity length on the order of the stellar radius at inferior conjunction; we conjecture that the deviations between data and model at superior conjunction could either be due to lack of a focussed wind component in the model or to a more complicated clump structure.

binaries↗
NASA NTRS2012

Air Density Measurements in a Mach 10 Wake Using Iodine Cordes Bands

An exploratory study designed to examine the viability of making air density measurements in a Mach 10 flow using laser-induced fluorescence of the iodine Cordes bands is presented. Experiments are performed in the NASA Langley Research Center 31 in. Mach 10 air wind tunnel in the hypersonic near wake of a multipurpose crew vehicle model. To introduce iodine into the wake, a 0.5% iodine/nitrogen mixture is seeded using a pressure tap at the rear of the model. Air density was measured at 56 points along a 7 mm line and three stagnation pressures of 6.21, 8.62, and 10.0 MPa (900, 1250, and 1450 psi). Average results over time and space show rho(sub wake)/rho(sub freestream) of 0.145 plus or minus 0.010, independent of freestream air density. Average off-body results over time and space agree to better than 7.5% with computed densities from onbody pressure measurements. Densities measured during a single 60 s run at 10.0 MPa are time-dependent and steadily decrease by 15%. This decrease is attributed to model forebody heating by the flow.

Balla, Robert J.↗
DOE OSTI2022

Mascon distribution techniques for asteroids and comets

The mass-concentration model is an approach that has been used to model the gravitational fields of irregularly shaped bodies such as asteroids and comets. By this approach, the body is treated as a collection of point masses. The method is conceptually simple, easy to program, valid down to the surface, and capable of modeling arbitrary density heterogeneities. How the mass concentrations are distributed as well as how mass is assigned to these concentrations is, however, nontrivial. These aspects significantly affect the accuracy and efficiency of the gravitational model. In this paper, we frame the distribution process in terms of numerical integration applied to finite volume meshes. We describe a new method using unstructured, curvilinear, finite volume meshes to significantly improve the accuracy of the mass-concentration model. We then compare the accuracy and efficiency of several variations of our distribution technique to those from literature using Asteroid Eros and Bennu as example bodies. Our results show that the mascon model can be as accurate as the analytic polyhedral model at the surface using an equivalent number of computational elements—i.e., mascon to surface facets. We report the improvement in the model’s performance can be mainly attributed to the volume mesh topology while mesh curving can provide modest case-dependent improvements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Photoinduced band renormalization effects in the topological nodal-line semimetal ZrSiS

Out-of-equilibrium effects provide an elegant pathway for probing and understanding the underlying physics of topological materials. In particular, controlling electronic band structure properties using ultrafast optical pulses has shown promise for creating exotic states of matter. Of recent interest is band renormalization in Dirac and Weyl semimetals as it leads to direct physical observables through the enhancement of the effective mass or in the shift of resonant energies. Here, in this work, we provide experimental and theoretical signatures of photoinduced renormalization of the electronic band structure in the topological nodal-line semimetal ZrSiS. Specifically, we show how the change in the transient reflectivity spectra under femtosecond optical excitations is induced by out-of-equilibrium effects that renormalize the kinetic energy of electrons. We associate the observed spectral features with an enhancement of the effective mass and to a redshift of the resonant frequency as a function of pump field strength. Finally, we show that the transient relaxation dynamics of the reflectivity is primarily an electronic effect with a negligible phononic contribution. Our study presents conclusive modifications of electronic properties in ZrSiS using ultrashort pulses and demonstrates the potential of this approach in creating photoinduced phases in topological quantum matter through an all-optical route.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗
NASA NTRS2019

Application of System Identification to Parachute Modeling

A series of exact analytical solutions is developed for a capsule with two parachutes to verify CAPDYN and FAST results for terminal conditions. The case described herein is for the capsule and two parachutes acting as a fixed system in terminal descent. In this simplest case, the density is modeled as a constant defined by the initial release altitude. The analytical solution predicts the system terminal dynamic pressure, velocity, and altitude for comparison with CAPDYN and FAST simulation results.

Murri, Daniel G.↗
DOE OSTI2017

FAST-PT II: an algorithm to calculate convolution integrals of general tensor quantities in cosmological perturbation theory

Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we present a fast algorithm for computing 1-loop power spectra of quantities that depend on the observer's orientation, thereby generalizing the FAST-PT framework (McEwen et al., 2016) that was originally developed for scalars such as the matter density. This algorithm works for an arbitrary input power spectrum and substantially reduces the time required for numerical evaluation. We apply the algorithm to four examples: intrinsic alignments of galaxies in the tidal torque model; the Ostriker-Vishniac effect; the secondary CMB polarization due to baryon flows; and the 1-loop matter power spectrum in redshift space. Code implementing this algorithm and these applications is publicly available at https://github.com/JoeMcEwen/FAST-PT.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2002

Studies of Dust Emission as Measured by DIRBE and IRAS

The main activity supported by this grant was to make the dust reddening map more useful for optical and microwave astronomy, and to increase our understanding of interstellar dust in general. We completed all the major objectives of the proposal, and we are eagerly awaiting the launch of Space Infrared Telescope Facility (SIRTF) so that we can check one of our most controversial conclusions. According to the ADS abstract service, the above paper has been cited 895 times. A number of authors have claimed the SFD98 dust maps are miscalibrated, but recent work suggests that the calibration is correct. The primary goal of this ADP grant was to determine the microwave / sum-mm spectrum of interstellar dust emission by cross-correlating the Far Infrared Absolute Spectrophotometer (FIRAS) spectra with a model based on the SFD98 dust map. Because of temperature variation, large (factor of two) variations are observed in submillimeter / 100 micron ratio, so a careful accounting of dust temperature data, based on Diffuse Infrared Background Experiment (DIRBE) 100 and 240 micron channels, was required. Even this improvement was unable to reduce the chi(sup 2) per degree of freedom below 30. Further study revealed that a two-component model, with the two components having different (but reasonable) optical properties, achieved a decrease in chi(sup 2) to less than 2, five times better than the next best fit in the literature. The resulting model uses density and temperature estimates based on DIRBE data, with only four global parameters fit using the FIRAS data. This dramatic reduction in chi(sup 2) using only four fit parameters may indicate that the model is physically correct, but in any case, it is an acceptable phenomenological model. We have released the appropriate data and software on our website (http://astro.berkeley.edu/dust) to allow users to compute the interstellar dust emission between from 100-3000 GHz (or 100 micron 3 mm) with approx. 15% precision. The paper describing these efforts appeared in ApJ 524, 867. This paper has to date been cited 24 times.

Davis, Marc↗
NASA NTRS2011

Modeling Ionosphere Environments: Creating an ISS Electron Density Tool

The International Space Station (ISS) maintains an altitude typically between 300 km and 400 km in low Earth orbit (LEO) which itself is situated in the Earth's ionosphere. The ionosphere is a region of partially ionized gas (plasma) formed by the photoionization of neutral atoms and molecules in the upper atmosphere of Earth. It is important to understand what electron density the spacecraft is/will be operating in because the ionized gas along the ISS orbit interacts with the electrical power system resulting in charging of the vehicle. One instrument that is already operational onboard the ISS with a goal of monitoring electron density, electron temperature, and ISS floating potential is the Floating Potential Measurement Unit (FPMU). Although this tool is a valuable addition to the ISS, there are limitations concerning the data collection periods. The FPMU uses the Ku band communication frequency to transmit data from orbit. Use of this band for FPMU data runs is often terminated due to necessary observation of higher priority Extravehicular Activities (EVAs) and other operations on ISS. Thus, large gaps are present in FPMU data. The purpose of this study is to solve the issue of missing environmental data by implementing a secondary electron density data source, derived from the COSMIC satellite constellation, to create a model of ISS orbital environments. Extrapolating data specific to ISS orbital altitudes, we model the ionospheric electron density along the ISS orbit track to supply a set of data when the FPMU is unavailable. This computer model also provides an additional new source of electron density data that is used to confirm FPMU is operating correctly and supplements the original environmental data taken by FPMU.

Gurgew, Danielle N.↗
DOE OSTI2024

Structural regulation-induced Li-electron disentanglement for stabilized oxygen redox of Li-excess disordered rock-salt cathode materials

Since the discovery of its electrochemical activity, Li-excess disordered rock-salt (DRX) cathode material has received worldwide attention as it sets up a new way to exploit oxygen redox beyond the conventional layered structure with late-3d transition metals. However, the intricate structure-function relationship in the disordered lattice of the DRX material fogs the researcher's lens on the underlying redox mechanisms. Here, in this study, we employ a synergistic approach combining neutron total scattering with reverse Monte Carlo modeling and density functional theory calculations to unravel the landscape of oxygen redox reactions in DRX. Redox activities are evaluated in diverse oxygen clusters (OLi x TM 6-x ) and the spatial distribution of these clusters in the model DRX structure (Li 1.16 Ti 0.37 Ni 0.37 Nb 0.1 O 2 and Li 1.2 Ti 0.35 Ni 0.35 Nb 0.1 O 1.8 F 0.2 ) is explicitly determined. The results unveil that by regulating the short-range ordering between cations, fluorine atoms can effectively decouple the location of Li extraction and electron depletion. Such disentanglement between the Li reservoir and electron reservoir in the DRX lattice could play a pivotal role in protecting the oxidized oxygen and preserving the lattice framework during cycling. Through a tentatively designed non-fluorinated DRX oxide realizing similar Li-electron decoupling, an obvious enhancement of the cycling capability can be achieved without compromising the capacity release.

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

Ground-state-based model reduction with unitary circuits

Here, we present a method to numerically obtain low-energy effective models based on a unitary transformation of the ground state. The algorithm finds a unitary circuit that transforms the ground state of the original model to a projected wavefunction with only the low-energy degrees of freedom. The effective model can then be derived using the unitary transformation encoded in the circuit. We test our method on the one-dimensional and two-dimensional square-lattice Hubbard model at half-filling, and obtain more accurate effective spin models than the standard perturbative approach.

Hubbard model↗
DOE OSTI2019

Effect of strain on charge density wave order in the Holstein model

In this work, we investigate charge ordering in the Holstein model in the presence of anisotropic hopping, t x ,t y =1-δ,1+δ, as a model of the effect of strain on charge-density-wave (CDW) materials. Using quantum Monte Carlo simulations, we show that the CDW transition temperature is relatively insensitive to moderate anisotropy δ≲0.3, but begins to decrease more rapidly at δ≳0.4. However, the density correlations, as well as the kinetic energies parallel and perpendicular to the compressional axis, change significantly for moderate δ. Accompanying mean-field theory calculations show a similar qualitative structure, with the transition temperature relatively constant at small δ, and a more rapid decrease for larger strains. We also obtain the density of states N(ω), which provides clear signal of the charge ordering transition at large strain, where finite size scaling of the charge structure factor is extremely difficult because of the small value of the order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Primordial Black Holes from Long-Range Scalar Forces and Scalar Radiative Cooling

We describe a new scenario for the formation of primordial black holes (PBHs). In the early Universe, the long-range forces mediated by the scalar fields can lead to formation of halos of heavy particles even during the radiation-dominated era. The same interactions result in the emission of scalar radiation from the motion and close encounters of particles in such halos. Radiative cooling due the scalar radiation allows the halos to collapse to black holes. We illustrate this scenario on a simple model with fermions interacting via the Yukawa forces. The abundance and the mass function of PBHs are suitable to account for all dark matter, or for some gravitational wave events detected by LIGO. The model relates the mass of the dark-sector particles to the masses and abundance of dark matter PBHs in a way that can explain why the dark matter and the ordinary matter have similar mass densities. The model also predicts a small contribution to the number of effective light degrees of freedom, which can help reconcile different measurements of the Hubble constant.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Multi-Scale Modeling of Swelling in Accident-Tolerant U 3 Si 2 Fuel

U 3 Si 2 is a promising candidate for use as an accident-tolerant fuel for light water reactors. A multi-scale computational approach was used to calculate swelling in pellet-form U 3 Si 2 fuel. Swelling was assumed to be equal to the volume fraction of fission gas bubbles in the fuel, and the evolution of bubble volume fraction was determined from phase-field simulations. To parameterize the phase-field model, density-functional theory and molecular dynamics simulations were performed. To enable molecular dynamics simulations, a new interatomic potential for the U-Si system was developed based on the modified embedded atom method. A new phase-field model based on a grand-potential functional was also developed. The model is applicable to both intergranular and intragranular bubbles. To calculate the volume fraction of bubbles, the microstructure was decomposed into regions consisting of only intragranular or intergranular bubbles based on a truncated octahedral grain structure, and growth of the bubbles in the two regions was simulated separately. The total swelling was then calculated based on a a weighted average of bubble volume fraction in the two regions. Total swelling was of the same order of magnitude, but larger than that predicted by the existing empirical swelling model used in BISON and a rate-theory based model. Limitations of the present approach and suggestions for improvement are presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2 : Insights from First-Principles

The transformations of complex metal oxides in aqueous settings must be studied to form a chemical understanding of how technologically relevant nanomaterials impact the environment upon disposal. Owing to the inherent heterogeneity and structural complexity of the ternary intercalation material Li(Ni x Mn y Co 1-x-y )O 2 (NMC), the mechanisms of chemical processes at the solid–water interfac e are challenging to model. Here, density functional theory (DFT) + solvent ion methodology is used to study the energetics of stepwise release of two surface metals following unique pathways. Further, the study spans different combinations of metal removal and also considers unique patterns of defects formed by modeling the NMC surface in supercells. The approach here also considers the equilibration of the surface with the surroundings between successive metal removals. A key finding is that a second metal removal prefers to proceed at a metal lattice site adjacent to the initial defect, and this is attributed in part to how the resulting slab with two metal vacancies maintains the most antiferromagnetic couplings between the remaining Ni/Mn.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗