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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Computational simulations of hydrogen circular migration in protonated acetylene induced by circularly polarized light

The hydrogens in protonated acetylene are very mobile and can easily migrate around the C 2 core by moving between classical and non-classical structures of the cation. The lowest energy structure is the T-shaped, non-classical cation with a hydrogen bridging the two carbons. Conversion to the classical H 2 CCH + ion requires only 4 kcal/mol. The effect of circularly polarized light on the migration of hydrogens in oriented C 2 H 3 + has been simulated by Born-Oppenheimer molecular dynamics. Classical trajectory calculations were carried out with the M062X/6-311+G(3df,2pd) level of theory using linearly and circularly polarized 32 cycle 7 μm cosine squared pulses with peak intensity of 5.6 × 10 13 W/cm 2 and 3.15 × 10 13 W/cm 2 , respectively. These linearly and circularly polarized pulses transfer similar amounts of energy and total angular momentum to C 2 H3 + . The average angular momentum vectors of the three hydrogens show opposite directions of rotation for right and left circularly polarized light, but no directional preference for linearly polarized light. This difference results in an appreciable amount of angular displacement of the three hydrogens relative to the C 2 core for circularly polarized light, but only an insignificant amount for linearly polarized light. In conclusion, over the course of the simulation with circularly polarized light, this corresponds to a propeller-like motion of the three hydrogens around the C 2 core of protonated acetylene.

08 HYDROGEN↗
DOE OSTI2012

HIGH-RESOLUTION SIMULATIONS OF CONVECTION PRECEDING IGNITION IN TYPE Ia SUPERNOVAE USING ADAPTIVE MESH REFINEMENT

We extend our previous three-dimensional, full-star simulations of the final hours of convection preceding ignition in Type Ia supernovae to higher resolution using the adaptive mesh refinement capability of our low Mach number code, MAESTRO. We report the statistics of the ignition of the first flame at an effective 4.34 km resolution and general flow field properties at an effective 2.17 km resolution. We find that off-center ignition is likely, with radius of 50 km most favored and a likely range of 40-75 km. This is consistent with our previous coarser (8.68 km resolution) simulations, implying that we have achieved sufficient resolution in our determination of likely ignition radii. The dynamics of the last few hot spots preceding ignition suggest that a multiple ignition scenario is not likely. With improved resolution, we can more clearly see the general flow pattern in the convective region, characterized by a strong outward plume with a lower speed recirculation. We show that the convective core is turbulent with a Kolmogorov spectrum and has a lower turbulent intensity and larger integral length scale than previously thought (on the order of 16 km s{sup -1} and 200 km, respectively), and we discuss the potential consequences for the first flames.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

SIMULATIONS OF EARLY BARYONIC STRUCTURE FORMATION WITH STREAM VELOCITY. I. HALO ABUNDANCE

It has been recently shown that the relative velocity between the dark matter and the baryons (v{sub bc}) at the time of recombination can affect the structure formation in the early universe. We statistically quantify this effect using large cosmological simulations. We use three different high-resolution sets of simulations (with separate transfer functions for baryons and dark matter) that vary in box size, particle number, and the value of the relative velocity between dark matter and baryons. We show that the total number density of halos is suppressed by {approx}20% at z = 25 for v{sub bc} = 1{sigma}{sub vbc}, where {sigma}{sub vbc} is the variance of the relative velocity, while for v{sub bc} = 3.4{sigma}{sub vbc} the relative suppression at the same redshift reaches 50%, remaining at or above the 30% level all the way to z = 11. We also find a high abundance of 'empty halos', i.e., halos that have gas fraction below half of the cosmic mean baryonic fraction f-bar{sub b}. Specifically, we find that for v{sub bc} = 1{sigma}{sub vbc} all halos below 10{sup 5} M{sub Sun} are empty at z {>=} 19. The high abundance of empty halos results in significant delay in the formation of gas-rich minihalos and the first galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

A FIRST ESTIMATE OF RADIO HALO STATISTICS FROM LARGE-SCALE COSMOLOGICAL SIMULATION

We present a first estimate based on a cosmological gas dynamics simulation of galaxy cluster radio halo counts to be expected in forthcoming low-frequency radio surveys. Our estimate is based on a FLASH simulation of the {Lambda}CDM model for which we have assigned radio power to clusters via a model that relates radio emissivity to cluster magnetic field strength, intracluster turbulence, and density. We vary several free parameters of this model and find that radio halo number counts vary by up to a factor of two for average magnetic fields ranging from 0.2 to 3.1 {mu}G. However, we predict significantly fewer low-frequency radio halos than expected from previous semi-analytic estimates, although this discrepancy could be explained by frequency-dependent radio halo probabilities as predicted in reacceleration models. We find that upcoming surveys will have difficulty in distinguishing models because of large uncertainties and low number counts. Additionally, according to our modeling we find that expected number counts can be degenerate with both reacceleration and hadronic secondary models of cosmic-ray generation. We find that relations between radio power and mass and X-ray luminosity may be used to distinguish models, and by building mock radio sky maps we demonstrate that surveys such as LOFAR may have sufficient resolution and sensitivity to break this model degeneracy by imaging many individual clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

INTERPLAY OF NEUTRINO OPACITIES IN CORE-COLLAPSE SUPERNOVA SIMULATIONS

We have conducted a series of numerical experiments using spherically symmetric, general relativistic, neutrino radiation hydrodynamics with the code Agile-BOLTZTRAN to examine the effects of modern neutrino opacities on the development of supernova simulations. We test the effects of opacities by removing opacities or by undoing opacity improvements for individual opacities and groups of opacities. We find that improvements to electron capture (EC) on nuclei, namely EC on an ensemble of nuclei using modern nuclear structure models rather than the simpler independent-particle approximation (IPA) for EC on a mean nucleus, plays the most important role during core collapse of all tested neutrino opacities. Low-energy neutrinos emitted by modern nuclear EC preferentially escape during collapse without the energy downscattering on electrons required to enhance neutrino escape and deleptonization for the models with IPA nuclear EC. During shock breakout the primary influence on the emergent neutrinos arises from non-isoenergetic scattering (NIS) on electrons. For the accretion phase, NIS on free nucleons and pair emission by e {sup +} e {sup -} annihilation have the largest impact on the neutrino emission and shock evolution. Other opacities evaluated, including nucleon-nucleon bremsstrahlung and especially neutrino-positron scattering, have little measurable impact on neutrino emission or shock dynamics. Modern treatments of nuclear EC, e {sup +} e {sup -}-annihilation pair emission, and NIS on electrons and free nucleons are critical elements of core-collapse simulations of all dimensionality.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Cosmic reionization on computers. I. Design and calibration of simulations

Cosmic Reionization On Computers is a long-term program of numerical simulations of cosmic reionization. Its goal is to model fully self-consistently (albeit not necessarily from the first principles) all relevant physics, from radiative transfer to gas dynamics and star formation, in simulation volumes of up to 100 comoving Mpc, and with spatial resolution approaching 100 pc in physical units. In this method paper, we describe our numerical method, the design of simulations, and the calibration of numerical parameters. Using several sets (ensembles) of simulations in 20 h {sup –1} Mpc and 40 h {sup –1} Mpc boxes with spatial resolution reaching 125 pc at z = 6, we are able to match the observed galaxy UV luminosity functions at all redshifts between 6 and 10, as well as obtain reasonable agreement with the observational measurements of the Gunn-Peterson optical depth at z < 6.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

NUMERICAL SIMULATIONS OF OPTICALLY THICK ACCRETION ONTO A BLACK HOLE. I. SPHERICAL CASE

Modeling the radiation generated by accreting matter is an important step toward realistic simulations of black hole accretion disks, especially at high accretion rates. To this end, we have recently added radiation transport to the existing general relativistic magnetohydrodynamic code, Cosmos++. However, before attempting to model radiative accretion disks, we have tested the new code using a series of shock tube and Bondi (spherical inflow) problems. The four radiative shock tube tests, first presented by Farris et al., have known analytic solutions, allowing us to calculate errors and convergence rates for our code. The Bondi problem only has an analytic solution when radiative processes are ignored, but it is pertinent because it is closer to the physics we ultimately want to study. In our simulations, we include Thomson scattering and thermal bremsstrahlung in the opacity, focusing exclusively on the super-Eddington regime. Unlike accretion onto bodies with solid surfaces, super-Eddington accretion onto black holes does not produce super-Eddington luminosity. In our examples, despite accreting at up to 300 times the Eddington rate, our measured luminosity is always several orders of magnitude below Eddington.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Fully coupled simulation of cosmic reionization. I. numerical methods and tests

Here, we describe an extension of the Enzo code to enable fully coupled radiation hydrodynamical simulation of inhomogeneous reionization in large similar to(100 Mpc)(3) cosmological volumes with thousands to millions of point sources. We solve all dynamical, radiative transfer, thermal, and ionization processes self-consistently on the same mesh, as opposed to a postprocessing approach which coarse-grains the radiative transfer. But, we employ a simple subgrid model for star formation which we calibrate to observations. The numerical method presented is a modification of an earlier method presented in Reynolds et al. differing principally in the operator splitting algorithm we use to advance the system of equations. Radiation transport is done in the gray flux-limited diffusion (FLD) approximation, which is solved by implicit time integration split off from the gas energy and ionization equations, which are solved separately. This results in a faster and more robust scheme for cosmological applications compared to the earlier method. The FLD equation is solved using the hypre optimally scalable geometric multigrid solver from LLNL. By treating the ionizing radiation as a grid field as opposed to rays, our method is scalable with respect to the number of ionizing sources, limited only by the parallel scaling properties of the radiation solver. We test the speed and accuracy of our approach on a number of standard verification and validation tests. We show by direct comparison with Enzo's adaptive ray tracing method Moray that the well-known inability of FLD to cast a shadow behind opaque clouds has a minor effect on the evolution of ionized volume and mass fractions in a reionization simulation validation test. Finally, we illustrate an application of our method to the problem of inhomogeneous reionization in a 80 Mpc comoving box resolved with 3200(3) Eulerian grid cells and dark matter particles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Large-Eddy Simulations of Idealized Atmospheric Boundary Layers Using Nalu-Wind

Accurate prediction of wind-plant performance relies, in part, on properly characterizing the turbulent atmospheric boundary layer (ABL) flow in which wind turbines operate. Large-eddy simulation (LES) is a powerful tool for simulating ABLs because it resolves the largest, most energetic scales of three-dimensional turbulent motions. Yet LES predictions are well known to depend on modeling choices such as grid resolution, numerical discretization schemes, and closures for unresolved scales of turbulence. Here, we evaluate how these choices influence predictions of ABL winds using Nalu-Wind, a wind-specific fork of the open-source, generalized, unstructured, massively parallel flow solver NaluCFD/Nalu.

17 WIND ENERGY↗
DOE OSTI2011

Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations

An adapted simulation method is used to systematically study grain boundary motion at velocities and driving forces across more than five orders of magnitude. This analysis reveals that grain boundary migration can occur in two modes, depending upon the temperature ( T ) and applied driving force ( P ). At low P and T , grain boundary motion is diffusional, exhibiting the kinetics of a thermally activated system controlled by grain boundary self-diffusion. At high P and T , grain boundary migration exhibits the characteristic kinetic scaling behavior of a ballistic process. A rather broad transition range in both P and T lies between the regimes of diffusive and ballistic grain boundary motion, and is charted here in detail. In conclusion, the recognition and delineation of these two distinct modes of grain boundary migration also leads to the suggestion that many prior atomistic simulations might have probed a different kinetic regime of grain boundary motion (ballistic) as compared to that revealed in most experimental studies (diffusional).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Guidelines for volume force distributions within actuator line modeling of wind turbines on large-eddy simulation-type grids

The objective of this work is to develop and test a set of general guidelines for choosing parameters to be used in the state-of-the-art actuator line method (ALM) for modeling wind turbine blades in computational fluid dynamics (CFD). The actuator line method is being increasingly used for the computation of wake interactions in large wind farms in which fully blade-resolving simulations are expensive and require complicated rotating meshes. The focus is on actuator line behavior using fairly isotropic grids of low aspect ratio typically used for large-eddy simulation (LES). Forces predicted along the actuator lines need to be projected onto the flow field as body forces, and this is commonly accomplished using a volumetric projection. In this study, particular attention is given to the spanwise distribution of the radius of this projection. A new method is proposed where the projection radius varies along the blade span following an elliptic distribution. The proposed guidelines for actuator line parameters are applied to the National Renewable Energy Laboratory's (NREL's) Phase VI rotor and the NREL 5-MW turbine. Results obtained are compared with available data and the blade-element code XTurb-PSU. As a result, it is found that the new criterion for the projection radius leads to improved prediction of blade tip loads for both blade designs.

17 WIND ENERGY↗
DOE OSTI2021

Describing the Mechanism of Instability Suppression Using a Central Pilot Flame With Coupled Experiments and Simulations

Pilot flames are commonly used to extend combustor operability limits and suppress combustion oscillations in low-emissions gas turbines. Combustion oscillations, a coupling between heat release rate oscillations and combustor acoustics, can arise at the operability limits of low-emissions combustors where the flame is more susceptible to perturbations. While the use of pilot flames is common in land-based gas turbine combustors, the mechanism by which they suppress instability is still unclear. In this study, we consider the impact of a central jet pilot on the stability of a swirl-stabilized flame in a variable-length, single-nozzle combustor. Previously, the pilot flame was found to suppress the instability for a range of equivalence ratios and combustor lengths. We hypothesize that combustion oscillation suppression by the pilot occurs because the pilot provides hot gases to the vortex breakdown region of the flow that recirculate and improve the static, and hence dynamic, stability of the main flame. This hypothesis is based on a series of experimental results that show that pilot efficacy is a strong function of pilot equivalence ratio but not pilot flow rate, which would indicate that the temperature of the pilot products as well as the combustion intensity of the pilot flame play more of a role in oscillation stabilization than the length of the pilot flame relative to the main flame. Further, the pilot-flame efficacy increases with pilot-flame equivalence ratio until it matches the main-flame equivalence ratio; at pilot equivalence ratios greater than the main equivalence ratio, the pilot-flame efficacy does not change significantly with pilot equivalence ratio. To understand these results, we use large-eddy simulation (LES) to provide a detailed analysis of the flow in the region of the pilot flame and the transport of radical species in the region between the main flame and pilot flame. Furthermore, the simulation, using a flamelet/progress variable-based chemistry tabulation approach and standard eddy viscosity/diffusivity turbulence closure models, provides detailed information that is inaccessible through experimental measurements.

42 ENGINEERING↗
DOE OSTI2015

FEM design and simulation of a short, 10 MV, S-band Linac with Monte Carlo dose simulations

Purpose: Current commercial 10 MV Linac waveguides are 1.5 m. The authors’ current 6 MV linear accelerator–magnetic resonance imager (Linac–MR) system fits in typical radiotherapy vaults. To allow 10 MV treatments with the Linac–MR and still fit within typical vaults, the authors design a 10 MV Linac with an accelerator waveguide of the same length (27.5 cm) as current 6 MV Linacs. Methods: The first design stage is to design a cavity such that a specific experimental measurement for breakdown is applicable to the cavity. This is accomplished through the use of finite element method (FEM) simulations to match published shunt impedance, Q factor, and ratio of peak to mean-axial electric field strength from an electric breakdown study. A full waveguide is then designed and tuned in FEM simulations based on this cavity design. Electron trajectories are computed through the resulting radio frequency fields, and the waveguide geometry is modified by shifting the first coupling cavity in order to optimize the electron beam properties until the energy spread and mean energy closely match values published for an emulated 10 MV Linac. Finally, Monte Carlo dose simulations are used to compare the resulting photon beam depth dose profile and penumbra with that produced by the emulated 10 MV Linac. Results: The shunt impedance, Q factor, and ratio of peak to mean-axial electric field strength are all matched to within 0.1%. A first coupling cavity shift of 1.45 mm produces an energy spectrum width of 0.347 MeV, very close to the published value for the emulated 10 MV of 0.315 MeV, and a mean energy of 10.53 MeV, nearly identical to the published 10.5 MeV for the emulated 10 MV Linac. The depth dose profile produced by their new Linac is within 1% of that produced by the emulated 10 MV spectrum for all depths greater than 1.5 cm. The penumbra produced is 11% narrower, as measured from 80% to 20% of the central axis dose. Conclusions: The authors have successfully designed and simulated an S-band waveguide of length of 27.5 cm capable of producing a 10 MV photon beam. This waveguide operates well within the breakdown threshold determined for the cavity geometry used. The designed Linac produces depth dose profiles similar to those of the emulated 10 MV Linac (waveguide-length of 1.5 m) but yields a narrower penumbra.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

Improvements in simulation of multiple scattering effects in ATLAS fast simulation

Fast ATLAS Tracking Simulation (Fatras) package was verified on single layer geometry with respect to full simulation with GEANT4. Fatras hadronic interactions and multiple scattering simulation were studied in comparison with GEANT4. Disagreement was found in multiple scattering distributions of primary charged particles (μ, π, e). A new model for multiple scattering simulation was implemented in Fatras. The model was based on R. Frühwirth’s mixture models. New model was tested on single layer geometry and a good agreement with GEANT4 was achieved. Also a comparison of reconstructed tracks’ parameters was performed for Inner Detector geometry, and Fatras with new multiple scattering model proved to have better agreement with GEANT4. New model of multiple scattering was added as a part of Fatras package in the development release of ATLAS software—ATHENA.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Large-Eddy Simulation of Shallow Cumulus over Land: A Composite Case Based on ARM Long-Term Observations at Its Southern Great Plains Site

Based on long-term observations by the Atmospheric Radiation Measurement program at its Southern Great Plains site, a new composite case of continental shallow cumulus (ShCu) convection is constructed for large-eddy simulations (LES) and single-column models. The case represents a typical daytime nonprecipitating ShCu whose formation and dissipation are driven by the local atmospheric conditions and land surface forcing and are not influenced by synoptic weather events. The case includes early morning initial profiles of temperature and moisture with a residual layer; diurnally varying sensible and latent heat fluxes, which represent a domain average over different land surface types; simplified large-scale horizontal advective tendencies and subsidence; and horizontal winds with prevailing direction and average speed. Observed composite cloud statistics are provided for model evaluation. The observed diurnal cycle is well reproduced by LES; however, the cloud amount, liquid water path, and shortwave radiative effect are generally underestimated. LES are compared between simulations with an all-or-nothing bulk microphysics and a spectral bin microphysics. The latter shows improved agreement with observations in the total cloud cover and the amount of clouds with depths greater than 300 m. When compared with radar retrievals of in-cloud air motion, LES produce comparable downdraft vertical velocities, but a larger updraft area, velocity, and updraft mass flux. Both observations and LES show a significantly larger in-cloud downdraft fraction and downdraft mass flux than marine ShCu.

58 GEOSCIENCES↗
DOE OSTI2020

EQSIM—A multidisciplinary framework for fault-to-structure earthquake simulations on exascale computers, part II: Regional simulations of building response

The existing observational database of the regional-scale distribution of strong ground motions and measured building response for major earthquakes continues to be quite sparse. As a result, details of the regional variability and spatial distribution of ground motions, and the corresponding distribution of risk to buildings and other infrastructure, are not comprehensively understood. Utilizing high-performance computing platforms, emerging high-resolution, physics-based ground motion simulations can now resolve frequencies of engineering interest and provide detailed synthetic ground motions at high spatial density. This provides an opportunity for new insight into the distribution of infrastructure seismic demands and risk. In the work presented herein, the EQSIM fault-to-structure computational framework described in a companion paper, McCallen et al., is employed to investigate the regional-scale response of buildings to large earthquakes. A representative M = 7.0 strike-slip event is used to explore the distribution and amplitude of building demand, and comparisons are made between building response computed with fault-to-structure simulations and building response computed with existing measured near-fault earthquake records. New information on the distribution and variability of building response from high-performance parallel simulations is described and analyzed, and favorable first comparisons between building response predicted with both fault-to-structure simulations and real ground motions records are presented.

58 GEOSCIENCES↗
DOE OSTI2012

Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps

This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Inverse Load Calculation of Wind Turbine Support Structures - A Numerical Verification Using the Comprehensive Simulation Code FAST: Preprint (Revised)

Physically measuring the dynamic responses of wind turbine support structures enables the calculation of the applied loads using an inverse procedure. In this process, inverse means deriving the inputs/forces from the outputs/responses. This paper presents results of a numerical verification of such an inverse load calculation. For this verification, the comprehensive simulation code FAST is used. FAST accounts for the coupled dynamics of wind inflow, aerodynamics, elasticity and turbine controls. Simulations are run using a 5-MW onshore wind turbine model with a tubular tower. Both the applied loads due to the instantaneous wind field and the resulting system responses are known from the simulations. Using the system responses as inputs to the inverse calculation, the applied loads arecalculated, which in this case are the rotor thrust forces. These forces are compared to the rotor thrust forces known from the FAST simulations. The results of these comparisons are presented to assess the accuracy of the inverse calculation. To study the influences of turbine controls, load cases in normal operation between cut-in and rated wind speed, near rated wind speed and between ratedand cut-out wind speed are chosen. The presented study shows that the inverse load calculation is capable of computing very good estimates of the rotor thrust. The accuracy of the inverse calculation does not depend on the control activity of the wind turbine.

17 WIND ENERGY↗