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At least 1,153 records · Page 64

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Perspective—Mass Conservation in Models for Electrodeposition/Stripping in Lithium Metal Batteries

25 ENERGY STORAGE↗

DOE OSTI2022

BattPhase—A Convergent, Non-Oscillatory, Efficient Algorithm and Code for Predicting Shape Changes in Lithium Metal Batteries Using Phase-Field Models: Part I. Secondary Current Distribution

Electrochemical models at different scales and varying levels of complexity have been used in the literature to study the evolution of the anode surface in lithium metal batteries. This includes continuum, mesoscale (phase-field approaches), and multiscale models. Thermodynamics-based equations have been used to study phase changes in lithium batteries using phase-field approaches. However, grid convergence studies and the effect of additional parameters needed to simulate these models are not well-documented in the literature. In this paper, using a motivating example of a moving boundary model in one- and two-dimensions, we show how one can formulate phase-field models, implement algorithms for the same and analyze the results. An open-access code with no restrictions is provided as well. This article concludes with some thoughts on the computational efficiency of phase-field models for simulating dendritic growth.

25 ENERGY STORAGE↗

NASA NTRS2019

Broadband X-Ray Constraints on the Accreting Black Hole in Quasar 4C 74.26

X-ray data for quasar 4C 74.26 have previously been modeled with a broad Fe Kα emission line and reﬂection continuum originating in the inner part of the accretion disk around the central supermassive black hole (SMBH), i.e., the strong-gravity regime. We modeled broadband X-ray spectra from Suzaku and NuSTAR with MYTORUS, self-consistently accounting for Fe Kα line emission, as well as direct and reﬂected continuum emission, from matter with a ﬁnite column density. A narrow Fe Kα emission line originating in an X-ray reprocessor with solar Fe abundance far from the central SMBH is sufﬁcient to produce excellent ﬁts for all spectra. For the ﬁrst time, we are able to measure the global column density, out of the line of sight, to be in the range ∼1.5 to ∼2.9 ´ 10(exp 24) per sq.cm, i.e., in the Compton-thick regime, while the line-of-sight column density is Compton-thin in all observations. The Fe Kα emission line is unresolved in all observations but one. The Compton-scattered continuum from distant matter removes the need for relativistic broadening of the Fe Kα emission line, which is required for SMBH spin measurements. The resolved line observation can alternatively be modeled with a relativistic model but we do not ﬁnd evidence for a truncated accretion disk model. We conclude that the X-ray emission in these 4C 74.26 data is unlikely to originate in the inner accretion disk region and thus cannot be used to measure SMBH spin.

Tzanavaris, P.↗

DOE OSTI2024

Real-Time KMC Simulation of Vacancy-Mediated Intermixing in Au@Ag Octahedral Core–Cubic Shell Nanocrystals with Ab Initio-Guided Kinetics

Utilization of core–shell rather than monometallic nanocrystals (NCs) facilitates fine-tuning of NC properties for applications. However, compositional evolution via intermixing can degrade these properties prompting recent experimental studies. We develop an atomistic-level stochastic model for vacancy-mediated intermixing exploiting a formalism which allows incorporation at an ab initio density functional theory level of not just the thermodynamics of vacancy formation, but also relevant diffusion barriers for a vast number of possible local environments (in the core and in the shell, at the interface, and in the intermixed phase). This facilitates a predictive treatment and comprehensive understanding of intermixing on the relevant time scale (e.g., 10 1 –10 3 s). In contrast, previous modeling at the atomistic level utilized only unrealistic generic prescriptions of barriers or employed simplified continuum treatments. For Au@Ag octahedral core–cubic shell NCs, our modeling not only captures the experimentally observed rate or time scale for intermixing of ~100 s at 450 °C for 60 nm NCs, but also elucidates the underlying rate controlling processes and the effective intermixing barrier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Coordinated time variability of multi-phase ultra-fast outflows in J132216.25 + 052446.3

ABSTRACT We present a time variability analysis of broad absorption lines (BAL; spread over the velocity range of 5800–29 000 km s−1) seen in the spectrum of J132216.25 + 052446.3 (zem = 2.04806) at ten different epochs spanning over 19 yr. The strongest absorption component (BAL-A; spread over 5800–9900 km s−1) is made up of several narrow components having velocity separations close to C iv doublet splitting. The C iv, N v, and Si iv absorption from BAL-A show correlated optical depth variability without major changes in the velocity structure. A very broad and shallow absorption (BAL-C; spread over the velocity range 15 000–29 000 km s−1) emerged during our monitoring period coinciding with a dimming episode of J1322 + 0524. All the identified absorption lines show correlated variability with the equivalent widths increasing with decreasing flux. This together with the C iv emission line variability is consistent with ionization being the main driver of the correlated variability. The observed UV-continuum variations are weaker than what is required by the photoionization models. This together with a scatter in the C iv equivalent width at a given continuum flux can be understood if variations of the C iv ionizing photons are much larger than that of the UV continuum, the variations in the ionizing photon and UV fluxes are not correlated and/or the covering factor of the flow varies continuously. We suggest BAL-A is produced by a stable clumpy outflow located beyond the broad emission line region and BAL-C is a newly formed wind component located near the accretion disc and both respond to changes in the ionizing continuum.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2020

Spectral Evidence for Heating at Large Column Mass in Umbral Solar Flare Kernels. I. IRIS Near-UV Spectra of the X1 Solar Flare of 2014 October 25

The GOES X1 flare SOL2014-10-25T17:08:00 was a three-ribbon solar flare observed with the Interface Region Imaging Spectrograph (IRIS)in the near-UV(NUV)and far-UV. One of the flare ribbons crossed a sunspot umbra, producing a dramatic, ∼1000% increase in the NUV continuum radiation. We comprehensively analyze the UV spectral data of the umbral flare brightenings, which provide new challenges for radiative−hydrodynamic modeling of the chromospheric velocity field and the white-light continuum radiation. The emission line profiles in the umbral flare brightenings exhibit redshifts and profile asymmetries, but these are significantly smaller than in another, well-studied X-class solar flare. We present a ratio of the NUV continuum intensity to the FeIIλ2814.45intensity. This continuum-to-line ratio is a new spectral diagnostic of significant heating at high column mass (log m/[gcm−2]>−2) during solar flares because the continuum and emission line radiation originate from relatively similar temperatures but moderately different optical depths. The full spectral readout of these IRIS data also allow for a comprehensive survey of the flaring NUV landscape: in addition to many lines of Fe II and Cr II, we identify a new solar flare emission line, HeIλ2829.91(as previously identified in laboratory and early-type stellar spectra). The Fermi/GBM hard X-ray data provide inputs to radiative−hydrodynamic models (which will be presented in Paper II) in order to better understand the large continuum-to-line ratios, the origin of the white-light continuum radiation, and the role of electron beam heating in the low atmosphere.

Adam F Kowalski↗

NASA NTRS1992

Statistical discrete particle simulation studies

A particle simulation code was developed that is suited to Multiple Instruction Multiple Data multiprocessor computers. The resulting code is designed to be portable between a large class of multiprocessor computer architectures, including hypercubes (e.g., Intel iPSC/860), shared memory machines (e.g., Cray, SGI, DASH), and simple uniprocessors (e.g., SUN, VAX, IBM PC). This code provides a powerful general framework that can be adapted to specific applications, such as thermomechanical modeling, general 3-D geometry support, or visualization support via a codeveloped CPlot data reduction and visualization system. Chemistry models were implemented and validated with comparison to continuum solutions of thermochemically relaxing gas mixtures and with experimental results from the high speed flow about a circular cylinder. Furthermore, the exchange of energy between translational and internal modes was modeled. New models were developed, combining greater efficiency than earlier phenomenological models. They offer greater physical detail by addressing vibrational energy as a discretely distributed quantity.

Mcdonald, Jeffrey D.↗

DOE OSTI2021

Using Complex Probability Amplitudes to Simulate Solute Transport in Composite Porous Media

Probability amplitudes are fundamental to quantum mechanics and offer robust descriptions of complicated systems, which have allowed physicists to explain behaviors inaccessible to classical physics. This article ponders how some of the same conceptual underpinnings of the mathematics used for modeling quantum systems might be applied to subsurface water resources problems and speculates how these tools could facilitate applications on quantum computers. A probability amplitude-based model for describing advective-dispersive transport in porous media using linear operators is investigated. The proposed complex valued model decomposes spreading into two “sub-continuum partial dispersion” coefficients, and this recovers classical spreading when the sum of these coefficients is the Fickian dispersion coefficient. However, the probability amplitudes have a manyto-one relationship to a probability distribution, so it embeds a level of heterogeneity into seemingly equivalent functions. Two propagators with different sub-continuum coefficients may have the same macroscopic behavior when either is considered in isolation, but when they act on the other the system’s behavior changes. Additionally, differences in the amplitudes cause a reduction in spreading as velocity correlations are disrupted, despite both propagators having identical dispersion coefficients, and this cannot be achieved using classical methods without changing the dispersion coefficient. The main point is that these amplitude-based models offer a way to embed information about the system into the propagators, instead of just “averaging it out” when making an upscaled model.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1992

Observational evidence for thin AGN disks

AGN spectrum and spectral features, polarization, inclination, and X-ray line and continuum reflection features are discussed in a critical way in order to determine the ones that are the least model-dependent. The sign and strength of absorption and emission edges are found to be model-dependent, and relativistic broadening and shifting makes them hard to detect. The presence or absence of the predicted Lyman edge polarization feature may be used as a decisive test for thin, bare AGN disks. Other good model-independent tests are several inclination-related line and continuum correlations in big AGN samples. It is shown that electron temperature near the surface of the disk can greatly exceed the disk equilibrium temperature, which causes deviations from LTE. This effect must be incorporated into realistic disk models.

Netzer, Hagai↗

NASA NTRS1985

Late-stage planetesimals: How big?

Numerical simulation of the early stages of planet growth show that a few bodies nearly 1000 km in diameter may have formed within approx. 100,000 yr after solid material grew into km scale planetesimals by gravitational instability. Even after such large bodies formed, the bulk of the mass of the future terrestrial planet zone resided in small bodies. Subsequent evolution is difficult to model because it requires simultaneous consideration of continuum (multitudinous small bodies) and discrete (a few large bodies) evolution. Some relevant issues include definition of accretional feeding zones, evaluation of the range of gravitational influence, viscous transport and diffusion, orbital commensurabilities, role of gas, etc. The first large bodies may have been (1) the embryos of the final planets, which grew by accreting tiny planetesimals, or (2) merely the first of many 1000+ km bodies, which grew independently and later collided to form the planets. Models of late stage accretion that assume all bodies to be initially nearly Moon sized provide insight into relevant collisional and dynamical processes. The chief point in this research is that the correct size distribution during the later stages of planet growth remains unknown.

Greenberg, R.↗

DOE OSTI2024

Asymptotic Freedom at the Berezinskii-Kosterlitz-Thouless Transition without Fine-Tuning Using a Qubit Regularization

We propose a two-dimensional hard-core loop-gas model as a way to regularize the asymptotically free massive continuum quantum field theory that emerges at the Berezinskii-Kosterlitz-Thouless transition. Without fine-tuning, our model can reproduce the universal step-scaling function of the classical lattice X Y model in the massive phase as we approach the phase transition. This is achieved by lowering the fugacity of Fock-vacuum sites in the loop-gas configuration space to zero in the thermodynamic limit. Some of the universal quantities at the Berezinskii-Kosterlitz-Thouless transition show smaller finite size effects in our model as compared to the traditional X Y model. Our model is a prime example of qubit regularization of an asymptotically free massive quantum field theory in Euclidean space-time and helps understand how asymptotic freedom can arise as a relevant perturbation at a decoupled fixed point without fine-tuning. Published by the American Physical Society 2024

Physics↗

NASA NTRS1992

DSMC analysis in a heterogeneous parallel computing environment

A methodology for implementing parallel DSMC codes in a heterogeneous computing environment is described. The methodology involves the use of a common message-passing software library together with recently developed software that handles the actual interprocessor communications in a standard manner across a variety of computing platforms. Benchmark tests using a simple DSMC model problem were performed on an Intel iPSC/860, a Cray-YMP and a group of Sun workstations. The approach was found to give speedups that scaled linearly with problem size on all the computing platforms tested. This methodology was then incorporated into a production-type DSMC code to allow the simulation of problems that would not otherwise have been practical. The application of this production code to simulations of hypersonic shear flows and shock-lip interactions under near-continuum conditions is described. Synchronous and asynchronous models for implementing parallelism into DSMC simulations are also described and both models are shown to produce the same steady-state result.

Wilmoth, R. G.↗

NASA NTRS1981

Spectropolarimetry and the physical structure of proto-planetary nebulae

Optical spectropolarimetry and spectrophotometry are presented of the two bipolar nebulae GL 618 and M2-9. A comparison of the polarization in the emission lines and the continuum is used to construct geometrical and physical models for each object. It is found that the forbidden lines arise largely in the visible nebulae, whereas the permitted lines are formed in a central high-density region and are scattered with the stellar continuum by dust grains in the lobes. Condensations are found to be an important component of the lobes, reinforcing the view that these bipolars represent a very early phase in the life of a planetary nebula.

Schmidt, G. D.↗

NASA NTRS1991

Spectroscopy of Z Camelopardalis in outburst with the Hopkins Ultraviolet Telescope

The Hopkins Ultraviolet Telescope on board the Astro-1 shuttle mission was used to observe the 830-1850 A spectrum of the cataclysmic variable Z Camelopardalis near the peak of a normal outburst. The observation reveals a rich absorption-line and continuum spectrum which peaks near 1050 A at a flux of 5 x 10 exp -12 ergs/sq cm/s/A. In the sub-Ly-alpha region, some of the stronger absorption lines are given. No emission is observed below the Lyman limit. The continuum spectrum resembles that of an optically thick accretion disk where the integrated spectrum is constructed by summing stellar model atmospheres. Similar models using summed blackbody spectra fail to approximate the observed continuum.

Long, Knox S.↗

NASA NTRS2004

Downscattering due to Wind Outflows in Compact X-ray Sources: Theory and Interpretation

A number of recent lines of evidence point towards the presence of hot, outflowing plasma from the central regions of compact Galactic and extragalactic X-ray sources. Additionally, it has long been noted that many of these sources exhibit an "excess" continuum component, above approx. 10 keV, usually attributed to Compton Reflection from a static medium. Motivated by these facts, as well as by recent observational constraints on the Compton reflection models - specifically apparently discrepant variability timescales for line and continuum components in some cases - we consider possible of effects of out-flowing plasma on the high-energy continuum spectra of accretion powered compact objects. We present a general formulation for photon downscattering diffusion which includes recoil and Comptonization effects due to divergence of the flow. We then develop an analytical theory for the spectral formation in such systems that allows us to derive formulae for the emergent spectrum. Finally we perform the analytical model fitting on several Galactic X-ray binaries. Objects which have been modeled with high-covering-fraction Compton reflectors, such as GS1353-64 are included in our analysis. In addition, Cyg X-3, is which is widely believed to be characterized by dense circumstellar winds with temperature of order 10(exp 6) K, provides an interesting test case. Data from INTEGRAL and RXTE covering the approx. 3 - 300 keV range are used in our analysis. We further consider the possibility that the widely noted distortion of the power-law continuum above 10 keV may in some cases be explained by these spectral softening effects.

Titarchuk, Lev↗

NASA NTRS2010

Modeling of Failure for Analysis of Triaxial Braided Carbon Fiber Composites

In the development of advanced aircraft-engine fan cases and containment systems, composite materials are beginning to be used due to their low weight and high strength. The design of these structures must include the capability of withstanding impact loads from a released fan blade. Relatively complex triaxially braided fiber architectures have been found to yield the best performance for the fan cases. To properly work with and design these structures, robust analytical tools are required that can be used in the design process. A new analytical approach models triaxially braided carbon fiber composite materials within the environment of a transient dynamic finite-element code, specifically the commercially available transient dynamic finite-element code LS-DYNA. The geometry of the braided composites is approximated by a series of parallel laminated composites. The composite is modeled by using shell finite elements. The material property data are computed by examining test data from static tests on braided composites, where optical strain measurement techniques are used to examine the local strain variations within the material. These local strain data from the braided composite tests are used along with a judicious application of composite micromechanics- based methods to compute the stiffness properties of an equivalent unidirectional laminated composite required for the shell elements. The local strain data from the braided composite tests are also applied to back out strength and failure properties of the equivalent unidirectional composite. The properties utilized are geared towards the application of a continuum damage mechanics-based composite constitutive model available within LS-DYNA. The developed model can be applied to conduct impact simulations of structures composed of triaxially braided composites. The advantage of this technology is that it facilitates the analysis of the deformation and damage response of a triaxially braided polymer matrix composite within the environment of a transient dynamic finite-element code such as LS-DYNA in a manner which accounts for the local physical mechanisms but is still computationally efficient. This methodology is tightly coupled to experimental tests on the braided composite, which ensures that the material properties have physical significance. Aerospace or automotive companies interested in using triaxially braided composites in their structures, particularly for impact or crash applications, would find the technology useful. By the development of improved design tools, the amount of very expensive impact testing that will need to be performed can be significantly reduced.

Goldberg, Robert K.↗

DOE OSTI2026

Quantum state preparation with resolution refinement

We introduce a method called resolution refinement that allows one to bootstrap eigenstate preparation on a quantum computer. We first prepare an eigenstate of a low-resolution Hamiltonian using any method of choice. The eigenstate is then lifted to higher resolution and adiabatically evolved to produce the corresponding eigenstate of a higher-fidelity Hamiltonian. We give examples of resolution refinement applied to both single-particle basis states as well as a spatial lattice grid. For basis refinement, we compute few-body ground states of the Busch model for interacting particles in a harmonic trap in one dimension. For lattice refinement, we compute Hartree-Fock nuclear states for a central Woods-Saxon potential in three dimensions, and we compute bound states and continuum states in a multi-species Hubbard model of fermions in one dimension. In all cases, the method is efficient and requires an adiabatic evolution time that scales with the inverse of the energy gap times the square root of the system size. We show that this very favorable scaling arises from the fact that resolution refinement does not make large changes to the structure or energies of the low-energy eigenstates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1993

The first detection of ionized helium in the local ISM - EUVE and IUE spectroscopy of the hot DA white dwarf GD 246

We report observations of the extreme ultraviolet spectrum of the hot degenerate star GD 246 obtained with the EUVE. Our initial attempt at modeling the photospheric emission from the white dwarf reveals a relatively uncontaminated pure H spectrum in the range above 200 A, allowing a study of interstellar continuum absorption features in the line of sight of GD 246. Modeling of the He I autoionization transition discussed by Rumph et al. (1993), and the EUV continuum using the white dwarf as a source of background radiation provides measurements of both neutral and, for the first time, singly ionized He column densities in the local ISM (LISM). We estimate the He ionization fraction He II/(He I + He II) at roughly 25 percent with a total He column of 1.40-1.65 x 10 exp 18/sq cm. We have measured and compared H I column densities from the saturated Ly-alpha ISM absorption in IUE high-dispersion spectroscopy and from EUV continuum absorption: the two measurements are in good agreement with a total H column of 1.2-1.6 x 10 exp 19/sq cm. We discuss some implications for the nature of the LISM, particularly in the context of current models of the EUV radiation field.

Vennes, Stephane↗