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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Physics-based Models, Machine Learning, and Experiment: Towards Understanding Complex Electrode Degradation

Degradation phenomena in Li-ion batteries are highly complex, coupled, and sensitive to use history and operating conditions. In this study, we show how tracking model parameters in continuum-level physics-based models, expedited by machine learning, can be useful in testing hypotheses for degradation mechanisms. An exemplary analysis using this approach is presented for a set of lithium trivanadate ( L i x V 3 O 8 ) cathodes cycled over a range of current rates. A simple cell revival process is combined with the parameter estimates over the course of cycling to extract valuable insights into cathode evolution and eliminate hypothesized degradation mechanisms for these cathodes. The presented approach is expected to be broadly applicable for degradation analysis of other electrodes.

25 ENERGY STORAGE↗
NASA NTRS1992

Establishing the existence of lines in gamma-ray bursts

A rigorous method for establishing the existence of lines in gamma-ray bursts is described which is based on Bayesian inference. In particular, it is shown how the problem of line detection can be reduced to that of comparing two models, a model consisting only of a continuum spectrum and a model with an additional feature in it. The simple case of a Gaussian line is considered, and it is noted that the results can be readily extended to the case of time-dependent lines.

Loredo, T. J.↗
NASA NTRS2019

Benchmarking Mixed Mode Failure in Progressive Damage and Failure Analysis Methods

The verification and validation of progressive-damage-analysis finite element methods are difficult but critical tasks to undertake during their development. Verification exercises assess whether a predictive analysis tool produces results that are consistent with the fundamental concepts and assumptions of the tool under evaluation. Ideally, closed-form analytical solutions can be derived for which method verification results can be compared. Problems selected for computational tool verification are often simple and isolate individual features of the tool. In the case of progressive damage finite element methods, verifications should be performed to evaluate the ability of the model to predict the initiation of damage and its growth through the finite element mesh under a variety of conditions. Mabson et al. proposed a test case of a unidirectional, fiber-reinforced plate with a center crack subjected to tensile loads to evaluate matrix crack propagation predictions. The problem was modeled using the Abaqus Hashin continuum damage mechanics (CDM) model for fiber-reinforced composites. Different combinations of matrix strengths and element sizes were used in the simulations, and the results were compared to a closed-form solution based on linear elastic fracture mechanics (LEFM). It was determined that the Abaqus CDM model could predict the LEFM solution of Mode I cracks only when the finite element mesh density met specific requirements based on the material properties. This paper presents closed-form LEFM solutions for a center notch mixed mode (CNMM) verification problem. Parametric finite element analyses were developed using progressive damage analysis methods of both the Discrete Damage Mechanics (DDM) and CDM classes. The progressive damage analysis methods applied in the analyses of the CNMM problem include CompDam and the Floating Node Method. Analyses were conducted with various mode mixities and element sizes to verify that the damage models were working as intended and to identify any limits of applicability.

Leone, Frank↗
NASA NTRS1991

Protostellar condensations in the core of NGC 2024

The J = 4-3 transition of HCO(+) was observed in the core of NGC 2024. The findings indicate a possibly expanding torus centered around the FIR 6 continuum source and an E-W ridge below the ionization front. The presence of HCO(+) J = 4-3 emission from the torus and E-W ridge suggests relatively high gas densities in these regions. The relatively strong intensity of the observed HCO(+) J = 4-3 emission toward the FIR source suggests that the emission originates from relatively warm and dense gas. Continuum radiation transport modeling of the core shows that submillimeter and millimeter continuum observations of the cores can be reproduced under the assumption that the cores are externally heated objects without internal heating sources. This requires a factor of about 250 enhancement of the external radiation field intensity compared to the standard Galactic radiation field. This enhancement is consistent with the stellar luminosities required to explain the observed FIR continuum emission from the region.

Lis, D. C.↗
NASA NTRS1986

A model of the Schumann-Runge continuum of O2

Ab initio calculations of the B3Sigma sub u(-) potential energy curve of O2 are reported together with the transition moment connecting the B3Sigma sub u(-) and the ground electronic states. Photodissociation cross sections are presented over the wavelength region 127-152 nm. Small adjustments to the potential energy curve and the transition moment lead to a model of the absorption which agrees well with the experimental cross sections and which reproduces the structural features observed on the high-energy edge. The shoulder at 135.6 nm is attributed to the lowest 3Pi sub u state and the auxiliary maxima to transitions into the B3Sigma sub u(-) state.

Allison, A. C.↗
NASA NTRS1990

The infrared continuum spectrum of x ray illuminated molecular gas

In starburst galaxies, active galaxies, and the mysterious ultraluminous infrared galaxies, x rays are likely to interact with molecular gas and dust, thereby inducing infrared emission. X ray heated thermal dust will emit the IR continuum, and x ray photoelectrons will excite an IR emission-line spectrum. Here, researchers model the IR continuum emission characteristic of some selected x ray spectral fluxes, in particular the x ray bremsstrahlung characteristic of supernova and stellar wind bubble shocks in dense media and the power law spectra characteristic of active galactic nuclei. These models are part of a larger project to determine the complete IR spectra, lines plus continuum, of x ray sources embedded in molecular gas. They modeled the thermal emission from grains by calculating a grain temperature/size/composition distribution function, f(T,a,Comp.), which accounts for temperature fluctuations by averaging over all grain thermal histories. In determining the grain thermal distribution, researchers account for both direct grain heating (by x ray absorption and subsequent electron energy deposition) and indirect grain heating (by absorption of the UV emission stimulated by non-thermal photo- and Auger electrons in the gas phase). We let the grain size distribution be proportional to a(exp -3.5), and they consider two types of grain composition: graphites, which we assume to be pure carbon, and silicates, which contain all other depleted heavy elements. They derive the grain composition distribution function from solar abundances and interstellar depletion data.

Voit, G. Mark↗
DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Simulation and Emulation of X-Ray Diffraction from Dynamic Compression Experiments

Many important aspects of the dynamic thermo-mechanical response of materials occur at the mesoscale, i.e. a physical scale of interactions smaller than what can be adequately described by homogenous behaviors, yet larger than the scale of the atomic lattice. Concurrent advancements in computational power, continuum theory, and experimental diagnostics are enabling unprecedented understanding of such interactions. However, we cannot develop a sufficient level of confidence in such mesoscale capability until the constitutive description of the underlying constituents is reliably representative of their actual physical behavior. Therefore, there is a strong need to combine experimental, modeling, and data-science techniques to validate models of the thermomechanical response of individual single crystals. One experimental diagnostic with high potential impact to shock physics and materials science is in-situ x-ray diffraction. This paper is primarily focused on simulation of x-ray diffraction in shock physics, but with an aim toward quantifying parametric uncertainty of simulation models. Here, we develop and demonstrate a data-science and model-driven approach to constrain the parameterization of continuum models of crystal lattice deformation associated with the shock response of crystalline materials. The framework is built around the connection between continuum hydrodynamic simulations of lattice deformation and a new Bragg diffraction simulation code, BarberShop. The dynamic deformation of a crystal lattice is modeled using the DiscoFlux model within an arbitrary Lagrangian-Eulerian hydrodynamic code, FLAG. These detailed continuum simulations of lattice deformation can be computationally slow, thus a statistical model is used to emulate the evolution of lattice deformation fields in time and across the considered model parameter space. Emulated lattice deformation fields can then be generated rapidly for any combination of physics model parameters. In turn, these fields can be fed into BarberShop to realize a rapid prediction of Bragg diffraction patterns associated with particular values of physics model parameters. The framework enables parameterization of the single crystal model to obtain Bragg diffraction patterns that most closely resemble a corresponding measurement. Furthermore, the framework naturally provides sensitivities of the lattice deformation to the physics parameters. We highlight the utility of this framework through the application to a synthetic closed-loop inverse problem leading to the parameterization of a single crystal material model. As a model problem, we consider the dynamic response of the energetic molecular crystal, cyclotrimethylenetrinitramine (or RDX), under dynamic compression induced by simulated flyer plate impact experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The effect of hydrogen-bonding on flavin’s infrared absorption spectrum

Cluster and continuum solvation computational models are employed to model the effect of hydrogen bonding interactions on the vibrational modes of lumiflavin. Calculated spectra were compared to experimental Fourier-transform infrared (FTIR) spectra in the diagnostic 1450–1800 cm –1 range, where intense V C=C , V C=N , V C 2 =O , and V C 4 =O stretching modes of flavin’s isoalloxazine ring are found. Local mode analysis is used to describe the strength of hydrogen-bonding in cluster models. The computations indicate that V C=C and V C=N mode frequencies are relatively insensitive to intermolecular interactions while the V C 2 =O and V C 4 =O modes are sensitive to direct (and also indirect for V C 2 =O ) hydrogen-bonding interactions. Although flavin is neutral, basis sets without the diffuse functions provide incorrect relative frequencies and intensities. The 6-31+G* basis set is found to be adequate for this system, and there is limited benefit to considering larger basis sets. Calculated vibrational mode frequencies agree with experimentally determined frequencies in solution when cluster models with multiple water molecules are used. Accurate simulation of relative FTIR band intensities, on the other hand, requires a continuum (or possibly quantum mechanical/molecular mechanical) model that accounts for long-range electrostatic effects. Lastly, an experimental peak at ca. 1624 cm –1 that is typically assigned to the V C 2 =O vibrational stretching mode has a complicated shape that suggests multiple underlying contributions. Our calculations show that this band has contributions from both the C 6 –C 7 and C 2 = O stretching vibrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A statistical mechanics framework for polymer chain scission, based on the concepts of distorted bond potential and asymptotic matching

To design increasingly tough, resilient, and fatigue-resistant elastomers and hydrogels, the relationship between controllable network parameters at the molecular level (bond type, non-uniform chain length, entanglement density, etc.) to macroscopic quantities that govern damage and failure must be established. Many of the most successful constitutive models for elastomers have been rooted in statistical mechanical treatments of polymer chains. Typically, such constitutive models have used variants of the freely jointed chain model with rigid links. However, since the free energy state of a polymer chain is dominated by enthalpic bond distortion effects as the chain approaches its rupture point, bond extensibility ought to be accounted for if the model is intended to capture chain rupture. To that end, a new bond potential is supplemented to the freely jointed chain model (as derived in the u FJC framework of Buche and Silberstein (2021) and Buche et al. (2022)), which we have extended to yield a tractable, closed-form model of single chain behavior that should be amenable to continuum-level constitutive model development. Inspired by the asymptotically matched u FJC model response in both the low/intermediate chain force and high chain force regimes, a simple, quasi-polynomial bond potential energy function is derived. This bond potential exhibits harmonic behavior near the equilibrium state and anharmonic behavior for large bond stretches tending to a characteristic energy plateau (akin to the Lennard-Jones and Morse bond potentials). Using this bond potential, approximate yet highly-accurate analytical functions for bond stretch and chain force dependent upon chain stretch are established. Then, using this polymer chain model, a stochastic thermal fluctuation-driven chain rupture framework is developed. This framework is based upon a force-modified tilted bond potential that accounts for distortional bond potential energy, allowing for the derivation and subsequent calculation of the dissipated chain scission energy. Here, the cases of rate-dependent and rate-independent scission are accounted for throughout the rupture framework. The impact of Kuhn segment number on chain rupture behavior is also investigated. The model is fit to single chain mechanical response data collected from atomic force microscopy tensile tests for validation and to glean deeper insight into the molecular physics taking place. Due to their analytical nature, this polymer chain model and the associated rupture framework can in the future be implemented in finite element models accounting for fracture and fatigue in polydisperse elastomer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data Driven Approach to Dislocation-Based Plasticity Models of Face-Centered Cubic Metals

Dislocation dynamics controls plastic deformation, mechanical strength, and failure of crystalline materials. It also governs fatigue resistance under cyclic loading, creep resistance at elevated-temperature, and radiation resistance for reactor applications. There is a compelling need for understanding fundamental dislocation mechanisms for deformation because virtually all structural metals used in energy systems are fabricated to desired forms and shapes by deformation processes. To date, the most outstanding problem in a physics-based multiscale model of crystal plasticity is the lack of quantitative connections between continuum plasticity (CP) models with the lower scale dislocation models. As a result, existing CP models used in engineering applications are still phenomenological, while evidence continues to mount that they can make inaccurate predictions under realistically complex scenarios. This project takes advantage of the recent advances in high-performance discrete dislocation dynamics (DDD) simulations and data science approaches to establish the first fully connected multiscale plasticity model for pure face-centered cubic (FCC) single crystals.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Dynamic analysis of the Space Station truss structure based on a continuum representation

A mathematical model is developed for the real-time simulation of a Space Station. First, a continuum equivalent representation of the Space Station truss structure is presented which accounts for extensional, transverse, and shear deformations and coupling between them. The procedure achieves a significant reduction in the degrees of freedom of the system. Dynamic equations are then formulated for the continuum equivalent of the Space Station truss structure based on the matrix version of Kane's dynamical equations. Finally, constraint equations are derived for the dynamic analysis of flexible bodies with closed loop configuration.

Thomas, Segun↗
DOE OSTI2022

Universality of a truncated sigma-model

Bosonic quantum field theories, even when regularized using a finite lattice, possess an infinite dimensional Hilbert space and, therefore, cannot be simulated in quantum computers with a finite number of qubits. A truncation of the Hilbert space is then needed and the physical results are obtained after a double limit: one to remove the truncation and another to remove the regulator (the continuum limit). A simpler alternative is to find a model with a finite dimensional Hilbert space belonging to the same universality class as the continuum model (a “qubitization”), so only the space continuum limit is required. A qubitization of the 1 + 1 dimensional asymptotically free O(3) nonlinear σ-model based on ideas of non-commutative geometry was previously proposed [1] and, in this paper, we provide evidence that it reproduces the physics of the σ-model both in the infrared and the ultraviolet regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

The contribution of disks and envelopes to the millimeter continuum emission from very young low-mass stars

We investigate the question of disk formation during the protostar phase. We model the dust continuum emission from the dense cloud core using the cloud-collapse models of Terebey et al. (1984) and show that dust emission from the dense core is important when measured with large single-dish telescopes at 1.3 mm, but nearly negligible with interferometers at 2.7 mm. From published and new data, we conclude that massive disks are also seen toward a number of other sources including L1448 IRS 3, whose disk mass is estimated to be 0.5 solar mass. However, 1.3 mm data show that massive disks are relatively rare, occurring around perhaps 5 percent of young embedded stars. This implies that either massive disks occur briefly during the embedded phase or that relatively few young stars form massive disks. The median 1.3 mm flux density of IRAS-Dense cores in our sample is nearly the same as T Tauri stars in the sample of Beckwith et al. (1990). We conclude that the typical disk mass is not significantly higher during the embedded phase than during the later T Tauri phase.

Terebey, S.↗
NASA NTRS2008

Spectral Analysis of the Accretion Flow in NGC 1052 with Suzaku

We present an analysis of the 101 ks, 2007 Suzaku spectrum of the LINER galaxy NGC 1052. The 0:3..10 keV continuum is well-modeled by a power-law continuum modified by Galactic and intrinsic absorption, and exhibits a soft, thermal emission component below 1 keV. Both a narrow core and a broader component of Fe-Ka emission are robustly detected at 6:4 keV. While the narrow line is consistent with an origin in material distant from the black hole, the broad line is best fit empirically by a model that describes fluorescent emission from the inner accretion disk around a rapidly rotating black hole. We find no direct evidence for Comptonized reflection of the hard X-ray source by the disk above 10 keV, however, which casts doubt on the hypothesis that the broad iron line is produced in a standard accretion disk. We explore other possible scenarios for producing this spectral feature and conclude that the high equivalent width and full width half maximum velocity of the broad iron line (v greater than or equals 0:37c) necessitate an origin within d approx. 8r(sub g) of the hard X-ray source. Based on the confirmed presence of a strong radio jet in this source, the broad iron line may be produced in dense plasma at the base of the jet, implying that emission mechanisms in the central-most portions of active galactic nuclei are more complex than previously thought.

Brenneman, L. W.↗
NASA NTRS1993

Ionized absorbers, ionized emitters, and the X-ray spectrum of active galactic nuclei

Broad absorption features are common in the X-ray spectrum of low-luminosity AGNs. The features have been modeled by leaky neutral absorbers or by highly ionized gas that completely occult the continuum source. Such models are incomplete since they do not take into account all the physical processes in the gas. In particular, no previous model included the X-ray emission by the ionized absorbing gas and the reflection of the continuum source radiation. The present work discusses the emission, absorption, and reflection properties of photoionized gases with emphasis on conditions thought to prevail in AGNs. It shows that such gas is likely to produce intense X-ray line and continuum radiation and to reflect a sizable fraction of the nonstellar continuum at all energies. If such gas is indeed responsible for the observed X-ray absorption, then absorption edges are much weaker than commonly assumed, and some residual X-ray continuum is likely to be observed even if the line of sight is completely blocked. Moreover, X-ray emission features may show up in sources not showing X-ray absorption. This has immense consequences for medium-resolution X-ray missions, such as BBXRT and Astro-D, and for the planned high-resolution experiments on board XMM and AXAF.

Netzer, Hagai↗
NASA NTRS1977

17-25 micrometer spectra of Jupiter and Saturn

Ground-based spectra of Jupiter and Saturn in the region from 17 to 25 microns are compared with intensities computed from current thermal-structure models. Good agreement with the continuum of Jupiter is obtained for models which incorporate a temperature inversion, but published models give disagreement with the continuum of Saturn. Upper-limit abundances for sulfur and phosphorus in the Jovian atmosphere, as thermodynamically stable species S8 and P4, are found to be 0.04 and 2.1 times the solar abundance, respectively.

Tokunaga, A.↗