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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Reduced-order model based feedback control of the modified Hasegawa-Wakatani model

In this work, the development of model-based feedback control that stabilizes an unstable equilibrium is obtained for the Modified Hasegawa-Wakatani (MHW) equations, a classic model in plasma turbulence. First, a balanced truncation (a model reduction technique that has proven successful in flow control design problems) is applied to obtain a low dimensional model of the linearized MHW equation. Then, a model-based feedback controller is designed for the reduced order model using linear quadratic regulators. Finally, a linear quadratic Gaussian controller which is more resistant to disturbances is deduced. The controller is applied on the non-reduced, nonlinear MHW equations to stabilize the equilibrium and suppress the transition to drift-wave induced turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Comparison of γZ-structure function models

The γZ-box is an important contribution to the proton's weak charge. The γZ-box is calculated dispersively and depends on γZ-structure functions, F{sub 1,2,3}{sup γZ}(x,Q{sup 2}). At present there is no data for these structure functions and they must be modeled by modifying existing fits to electromagnetic data. Each group that has studied the γZ-box used different modifications. The results of the PVDIS experiment at Jefferson Lab may provide a first test of the validity of each group's models. I present details of the different models and their predictions for the PVDIS result.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Modeling of transport phenomena in tokamak plasmas with neural networks

A new transport model that uses neural networks (NNs) to yield electron and ion heat ux pro les has been developed. Given a set of local dimensionless plasma parameters similar to the ones that the highest delity models use, the NN model is able to efficiently and accurately predict the ion and electron heat transport pro les. As a benchmark, a NN was built, trained, and tested on data from the 2012 and 2013 DIII-D experimental campaigns. It is found that NN can capture the experimental behavior over the majority of the plasma radius and across a broad range of plasma regimes. Although each radial location is calculated independently from the others, the heat ux pro les are smooth, suggesting that the solution found by the NN is a smooth function of the local input parameters. This result supports the evidence of a well-de ned, non-stochastic relationship between the input parameters and the experimentally measured transport uxes. Finally, the numerical efficiency of this method, requiring only a few CPU-μs per data point, makes it ideal for scenario development simulations and real-time plasma control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Nonlinear phase field model for electrodeposition in electrochemical systems

A nonlinear phase-field model has been developed for describing the electrodeposition process in electrochemical systems that are highly out of equilibrium. Main thermodynamic driving forces for the electrode-electrolyte interface (EEI) evolution are limited to local variations of overpotential and ion concentration. Application of the model to Li-ion batteries describes the electrode interface motion and morphology change caused by charge mass transfer in the electrolyte, an electrochemical reaction at the EEI and cation deposition on the electrode surface during the charging operation. The Li electrodeposition rate follows the classical Butler-Volmer kinetics with exponentially and linearly depending on local overpotential and cation concentration at the electrode surface, respectively. Simulation results show that the Li deposit forms a fiber-like shape and grows parallel to the electric field direction. The longer and thicker deposits are observed both for higher current density and larger rate constant where the surface reaction rate is expected to be high. The proposed diffuse interface model well captures the metal electrodeposition phenomena in plenty of non-equilibrium electrochemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Numerical studies and metric development for validation of magnetohydrodynamic models on the HIT-SI experiment

We present application of three scalar metrics derived from the Biorthogonal Decomposition (BD) technique to evaluate the level of agreement between macroscopic plasma dynamics in different data sets. BD decomposes large data sets, as produced by distributed diagnostic arrays, into principal mode structures without assumptions on spatial or temporal structure. These metrics have been applied to validation of the Hall-MHD model using experimental data from the Helicity Injected Torus with Steady Inductive helicity injection experiment. Each metric provides a measure of correlation between mode structures extracted from experimental data and simulations for an array of 192 surface-mounted magnetic probes. Numerical validation studies have been performed using the NIMROD code, where the injectors are modeled as boundary conditions on the flux conserver, and the PSI-TET code, where the entire plasma volume is treated. Initial results from a comprehensive validation study of high performance operation with different injector frequencies are presented, illustrating application of the BD method. Using a simplified (constant, uniform density and temperature) Hall-MHD model, simulation results agree with experimental observation for two of the three defined metrics when the injectors are driven with a frequency of 14.5 kHz.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Modeling the effect of lithium-induced pedestal profiles on scrape-off-layer turbulence and the heat flux width

The effect of lithium (Li) wall coatings on scrape-off-layer (SOL) turbulence in the National Spherical Torus Experiment (NSTX) is modeled with the Lodestar SOLT (SOL Turbulence) code. Specifically, the implications for the SOL heat flux width of experimentally observed, Li-induced changes in the pedestal profiles are considered. The SOLT code used in the modeling has been expanded recently to include ion temperature evolution and ion diamagnetic drift effects. This work focuses on two NSTX discharges occurring pre- and with-Li deposition. The simulation density and temperature profiles are constrained, inside the last closed flux surface only, to match those measured in the two experiments, and the resulting drift-interchange-driven turbulence is explored. The effect of Li enters the simulation only through the pedestal profile constraint: Li modifies the experimental density and temperature profiles in the pedestal, and these profiles affect the simulated SOL turbulence. The power entering the SOL measured in the experiments is matched in the simulations by adjusting “free” dissipation parameters (e.g., diffusion coefficients) that are not measured directly in the experiments. With power-matching, (a) the heat flux SOL width is smaller, as observed experimentally by infrared thermography and (b) the simulated density fluctuation amplitudes are reduced with Li, as inferred for the experiments as well from reflectometry analysis. The instabilities and saturation mechanisms that underlie the SOLT model equilibria are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A multichain polymer slip-spring model with fluctuating number of entanglements for linear and nonlinear rheology

A theoretically informed entangled polymer simulation approach is presented for description of the linear and non-linear rheology of entangled polymer melts. The approach relies on a many-chain representation and introduces the topological effects that arise from the non-crossability of molecules through effective fluctuating interactions, mediated by slip-springs, between neighboring pairs of macromolecules. The total number of slip-springs is not preserved but, instead, it is controlled through a chemical potential that determines the average molecular weight between entanglements. The behavior of the model is discussed in the context of a recent theory for description of homogeneous materials, and its relevance is established by comparing its predictions to experimental linear and non-linear rheology data for a series of well-characterized linear polyisoprene melts. The results are shown to be in quantitative agreement with experiment and suggest that the proposed formalism may also be used to describe the dynamics of inhomogeneous systems, such as composites and copolymers. Importantly, the fundamental connection made here between our many-chain model and the well-established, thermodynamically consistent single-chain mean-field models provides a path to systematic coarse-graining for prediction of polymer rheology in structurally homogeneous and heterogeneous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Recommended direct simulation Monte Carlo collision model parameters for modeling ionized air transport processes

A systematic approach for calibrating the direct simulation Monte Carlo (DSMC) collision model parameters to achieve consistency in the transport processes is presented. The DSMC collision cross section model parameters are calibrated for high temperature atmospheric conditions by matching the collision integrals from DSMC against ab initio based collision integrals that are currently employed in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and Data Parallel Line Relaxation (DPLR) high temperature computational fluid dynamics solvers. The DSMC parameter values are computed for the widely used Variable Hard Sphere (VHS) and the Variable Soft Sphere (VSS) models using the collision-specific pairing approach. The recommended best-fit VHS/VSS parameter values are provided over a temperature range of 1000-20 000 K for a thirteen-species ionized air mixture. Use of the VSS model is necessary to achieve consistency in transport processes of ionized gases. The agreement of the VSS model transport properties with the transport properties as determined by the ab initio collision integral fits was found to be within 6% in the entire temperature range, regardless of the composition of the mixture. The recommended model parameter values can be readily applied to any gas mixture involving binary collisional interactions between the chemical species presented for the specified temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Modeling surface motion effects in N{sub 2} dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model

Accurately modeling surface temperature and surface motion effects is necessary to study molecule-surface reactions in which the energy dissipation to surface phonons can largely affect the observables of interest. We present here a critical comparison of two methods that allow to model such effects, namely, the ab initio molecular dynamics (AIMD) method and the generalized Langevin oscillator (GLO) model, using the dissociation of N{sub 2} on W(110) as a benchmark. AIMD is highly accurate as the surface atoms are explicitly part of the dynamics, but this advantage comes with a large computational cost. The GLO model is much more computationally convenient, but accounts for lattice motion effects in a very approximate way. Results show that, despite its simplicity, the GLO model is able to capture the physics of the system to a large extent, returning dissociation probabilities which are in better agreement with AIMD than static-surface results. Furthermore, the GLO model and the AIMD method predict very similar energy transfer to the lattice degrees of freedom in the non-reactive events, and similar dissociation dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Measuring and modeling diffuse scattering in protein X-ray crystallography

X-ray diffraction has the potential to provide rich information about the structural dynamics of macromolecules. To realize this potential, both Bragg scattering, which is currently used to derive macromolecular structures, and diffuse scattering, which reports on correlations in charge density variations, must be measured. Until now, measurement of diffuse scattering from protein crystals has been scarce because of the extra effort of collecting diffuse data. Here, we present 3D measurements of diffuse intensity collected from crystals of the enzymes cyclophilin A and trypsin. The measurements were obtained from the same X-ray diffraction images as the Bragg data, using best practices for standard data collection. To model the underlying dynamics in a practical way that could be used during structure refinement, we tested translation–libration–screw (TLS), liquid-like motions (LLM), and coarse-grained normal-modes (NM) models of protein motions. The LLM model provides a global picture of motions and was refined against the diffuse data, whereas the TLS and NM models provide more detailed and distinct descriptions of atom displacements, and only used information from the Bragg data. Whereas different TLS groupings yielded similar Bragg intensities, they yielded different diffuse intensities, none of which agreed well with the data. In contrast, both the LLM and NM models agreed substantially with the diffuse data. In conclusion, these results demonstrate a realistic path to increase the number of diffuse datasets available to the wider biosciences community and indicate that dynamics-inspired NM structural models can simultaneously agree with both Bragg and diffuse scattering.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

The Development of Kinetic and Radiation Hydrodynamics Modeling of Thermonuclear Burn Propagation in Isochoric p - 11 B Through the Support of the INFUSE Program

The report summarizes DOE INFUSE-supported work between HB11 Energy and the University of Rochester’s TriForce Institute to improve computational modeling of advanced fusion fuels, especially proton–boron-11 (p- 11 B). The project extended the TriForce particle-in-cell/Monte Carlo collision code to include physics needed for dense, high-temperature p- 11 B burn studies, including p- 11 B fusion reactions, three-alpha-particle reaction products, relativistic Coulomb collisions, large-angle nuclear scattering, bremsstrahlung radiation, inverse bremsstrahlung absorption, and photon transport. The upgraded models were verified against focused physics tests and against known deuterium–tritium burn behavior. The study then used one-dimensional spherical simulations to estimate the conditions required for thermonuclear burn propagation in isochoric p- 11 B fuel. The calculations found that burn propagation is possible in the model, but only under very extreme hot-spot conditions, such as about 7000 g/cm 3 at 500 keV or 9000 g/cm 3 at 300 keV for a 20-micron hot spot. These conditions are much more demanding than current demonstrated inertial confinement fusion hot spots. The report concludes that the INFUSE collaboration successfully advanced kinetic and radiation modeling capabilities for p- 11 B fusion and provided useful estimates of ignition requirements. However, the simulated fuel gains remain below what would be needed for practical inertial fusion energy, and further work is needed to reconcile differences among kinetic, radiation-hydrodynamic, and analytic models and to identify more achievable target designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

PHOTOMETRIC REDSHIFTS AND QUASAR PROBABILITIES FROM A SINGLE, DATA-DRIVEN GENERATIVE MODEL

We describe a technique for simultaneously classifying and estimating the redshift of quasars. It can separate quasars from stars in arbitrary redshift ranges, estimate full posterior distribution functions for the redshift, and naturally incorporate flux uncertainties, missing data, and multi-wavelength photometry. We build models of quasars in flux-redshift space by applying the extreme deconvolution technique to estimate the underlying density. By integrating this density over redshift, one can obtain quasar flux densities in different redshift ranges. This approach allows for efficient, consistent, and fast classification and photometric redshift estimation. This is achieved by combining the speed obtained by choosing simple analytical forms as the basis of our density model with the flexibility of non-parametric models through the use of many simple components with many parameters. We show that this technique is competitive with the best photometric quasar classification techniques-which are limited to fixed, broad redshift ranges and high signal-to-noise ratio data-and with the best photometric redshift techniques when applied to broadband optical data. We demonstrate that the inclusion of UV and NIR data significantly improves photometric quasar-star separation and essentially resolves all of the redshift degeneracies for quasars inherent to the ugriz filter system, even when included data have a low signal-to-noise ratio. For quasars spectroscopically confirmed by the SDSS 84% and 97% of the objects with Galaxy Evolution Explorer UV and UKIDSS NIR data have photometric redshifts within 0.1 and 0.3, respectively, of the spectroscopic redshift; this amounts to about a factor of three improvement over ugriz-only photometric redshifts. Our code to calculate quasar probabilities and redshift probability distributions is publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

LOW MACH NUMBER MODELING OF CONVECTION IN HELIUM SHELLS ON SUB-CHANDRASEKHAR WHITE DWARFS. I. METHODOLOGY

We assess the robustness of a low Mach number hydrodynamics algorithm for modeling helium shell convection on the surface of a white dwarf in the context of the sub-Chandrasekhar model for Type Ia supernovae. We use the low Mach number stellar hydrodynamics code, MAESTRO, to perform three-dimensional, spatially adaptive simulations of convection leading up to the point of the ignition of a burning front. We show that the low Mach number hydrodynamics model provides a robust description of the system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CARBON DEFLAGRATION IN TYPE Ia SUPERNOVA. I. CENTRALLY IGNITED MODELS

A leading model for Type Ia supernovae (SNe Ia) begins with a white dwarf near the Chandrasekhar mass that ignites a degenerate thermonuclear runaway close to its center and explodes. In a series of papers, we shall explore the consequences of ignition at several locations within such dwarfs. Here we assume central ignition, which has been explored before, but is worth revisiting, if only to validate those previous studies and to further elucidate the relevant physics for future work. A perturbed sphere of hot iron ash with a radius of {approx}100 km is initialized at the middle of the star. The subsequent explosion is followed in several simulations using a thickened flame model in which the flame speed is either fixed-within the range expected from turbulent combustion-or based on the local turbulent intensity. Global results, including the explosion energy and bulk nucleosynthesis (e.g., {sup 56}Ni of 0.48-0.56 M{sub Sun }) turn out to be insensitive to this speed. In all completed runs, the energy released by the nuclear burning is adequate to unbind the star, but not enough to give the energy and brightness of typical SNe Ia. As found previously, the chemical stratification observed in typical events is not reproduced. These models produce a large amount of unburned carbon and oxygen in central low velocity regions, which is inconsistent with spectroscopic observations, and the intermediate mass elements and iron group elements are strongly mixed during the explosion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Time-resolved analysis of Fermi gamma-ray bursts with fast- and slow-cooled synchrotron photon models

Time-resolved spectroscopy is performed on eight bright, long gamma-ray bursts (GRBs) dominated by single emission pulses that were observed with the Fermi Gamma-Ray Space Telescope. Fitting the prompt radiation of GRBs by empirical spectral forms such as the Band function leads to ambiguous conclusions about the physical model for the prompt radiation. Moreover, the Band function is often inadequate to fit the data. The GRB spectrum is therefore modeled with two emission components consisting of optically thin non-thermal synchrotron radiation from relativistic electrons and, when significant, thermal emission from a jet photosphere, which is represented by a blackbody spectrum. To produce an acceptable fit, the addition of a blackbody component is required in five out of the eight cases. We also find that the low-energy spectral index α is consistent with a synchrotron component with α = –0.81 ± 0.1. This value lies between the limiting values of α = –2/3 and α = –3/2 for electrons in the slow- and fast-cooling regimes, respectively, suggesting ongoing acceleration at the emission site. The blackbody component can be more significant when using a physical synchrotron model instead of the Band function, illustrating that the Band function does not serve as a good proxy for a non-thermal synchrotron emission component. The temperature and characteristic emission-region size of the blackbody component are found to, respectively, decrease and increase as power laws with time during the prompt phase. In addition, we find that the blackbody and non-thermal components have separate temporal behaviors as far as their respective flux and spectral evolutions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Toward a better understanding of the GRB phenomenon: A new model for GRB PROMPT emission and its effects on the new L{sub i}{sup NT}– E{sub peak,i}{sup rest,NT} relation

Gamma-ray burst (GRB) prompt emission spectra in the keV–MeV energy range are usually considered to be adequately fitted with the empirical Band function. Recent observations with the Fermi Gamma-ray Space Telescope (Fermi) revealed deviations from the Band function, sometimes in the form of an additional blackbody (BB) component, while on other occasions in the form of an additional power law (PL) component extending to high energies. In this article we investigate the possibility that the three components may be present simultaneously in the prompt emission spectra of two very bright GRBs (080916C and 090926A) observed with Fermi, and how the three components may affect the overall shape of the spectra. While the two GRBs are very different when fitted to a single Band function, they look like “twins” in the three-component scenario. Through fine-time spectroscopy down to the 100 ms timescale, we follow the evolution of the various components. We succeed in reducing the number of free parameters in the three-component model, which results in a new semi-empirical model—but with physical motivations—to be competitive with the Band function in terms of number of degrees of freedom. From this analysis using multiple components, the Band function is globally the most intense component, although the additional PL can overpower the others in sharp time structures. The Band function and the BB component are the most intense at early times and globally fade across the burst duration. The additional PL is the most intense component at late time and may be correlated with the extended high-energy emission observed thousands of seconds after the burst with Fermi/Large Area Telescope. Unexpectedly, this analysis also shows that the additional PL may be present from the very beginning of the burst, where it may even overpower the other components at low energy. We investigate the effect of the three components on the new time-resolved luminosity–hardness relation in both the observer and rest frames and show that a strong correlation exists between the flux of the non-thermal Band function and its E{sub peak} only when the three components are fitted simultaneously to the data (i.e., F{sub i}{sup NT}–E{sub peak,i}{sup NT} relation). In addition, this result points toward a universal relation between those two quantities when transposed to the central engine rest frame for all GRBs (i.e., L{sub i}{sup NT}–E{sub peak,i}{sup rest,NT} relation). We discuss a possible theoretical interpretation of the three spectral components within this new empirical model. We suggest that (i) the BB component may be interpreted as the photosphere emission of a magnetized relativistic outflow, (ii) the Band component has synchrotron radiation in an optically thin region above the photosphere, either from internal shocks or magnetic field dissipation, and (iii) the extra PL component extending to high energies likely has an inverse Compton origin of some sort, even though its extension to a much lower energy remains a mystery.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

QUASI-STATIC MODEL OF MAGNETICALLY COLLIMATED JETS AND RADIO LOBES. II. JET STRUCTURE AND STABILITY

This is the second in a series of companion papers showing that when an efficient dynamo can be maintained by accretion disks around supermassive black holes in active galactic nuclei, it can lead to the formation of a powerful, magnetically driven, and mediated helix that could explain both the observed radio jet/lobe structures and ultimately the enormous power inferred from the observed ultrahigh-energy cosmic rays. In the first paper, we showed self-consistently that minimizing viscous dissipation in the disk naturally leads to jets of maximum power with boundary conditions known to yield jets as a low-density, magnetically collimated tower, consistent with observational constraints of wire-like currents at distances far from the black hole. In this paper we show that these magnetic towers remain collimated as they grow in length at nonrelativistic velocities. Differences with relativistic jet models are explained by three-dimensional magnetic structures derived from a detailed examination of stability properties of the tower model, including a broad diffuse pinch with current profiles predicted by a detailed jet solution outside the collimated central column treated as an electric circuit. We justify our model in part by the derived jet dimensions in reasonable agreement with observations. Using these jet properties, we also discuss the implications for relativistic particle acceleration in nonrelativistically moving jets. The appendices justify the low jet densities yielding our results and speculate how to reconcile our nonrelativistic treatment with general relativistic MHD simulations.

79 ASTRONOMY AND ASTROPHYSICS↗