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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Hybrid simulation of toroidal Alfvén eigenmode on the National Spherical Torus Experiment

Energetic particle modes and Alfvén eigenmodes driven by super-Alfvénic fast ions are routinely observed in neutral beam heated plasmas on the National Spherical Torus eXperiment (NSTX). These modes can significantly impact fast ion transport and thus cause fast ion redistribution or loss. Self-consistent linear simulations of Toroidal Alfvén Eigenmodes (TAEs) in NSTX plasmas have been carried out with the kinetic/magnetohydrodynamic hybrid code M3D-K using experimental plasma parameters and profiles including plasma toroidal rotation. The simulations show that unstable TAEs with n=3,4, or 5 can be excited by the fast ions from neutral beam injection. The simulated mode frequency, mode radial structure, and phase shift are consistent with measurements from a multi-channel microwave reflectometer diagnostic. A sensitivity study on plasma toroidal rotation, safety factor q profile, and initial fast ion distribution is performed. The simulations show that rotation can have a significant destabilizing effect when the rotation is comparable or larger than the experimental level. The mode growth rate is sensitive to q profile and fast ion distribution. Although mode structure and peak position depend somewhat on q profile and plasma rotation, the variation of synthetic reflectometer response is within experimental uncertainty and it is not sensitive enough to see the difference clearly.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Three-dimensional simulations of National Ignition Facility implosions: Insight into experimental observables

We simulate in 3D both the hydrodynamics and, simultaneously, the X-ray and neutron diagnostic signatures of National Ignition Facility (NIF) implosions. We apply asymmetric radiation drive to study the impact of low mode asymmetry on diagnostic observables. We examine X-ray and neutron images as well as neutron spectra for these perturbed implosions. The X-ray images show hot spot evolution on small length scales and short time scales, reflecting the incomplete stagnation seen in the simulation. The neutron images show surprising differences from the X-ray images. The neutron spectra provide additional measures of implosion asymmetry. Flow in the hot spot alters the neutron spectral peak, namely, the peak location and width. The changes in the width lead to a variation in the apparent temperature with viewing angle that signals underlying hot spot asymmetry. We compare our new expectations based on the simulated data with NIF data. We find that some recent cryogenic layered experiments show appreciable temperature anisotropy indicating residual flow in the hot spot. We also find some trends in the data that do not reflect our simulation and theoretical understanding.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

High-performance finite-difference time-domain simulations of C-Mod and ITER RF antennas

Finite-difference time-domain methods have, in recent years, developed powerful capabilities for modeling realistic ICRF behavior in fusion plasmas [1, 2, 3, 4]. When coupled with the power of modern high-performance computing platforms, such techniques allow the behavior of antenna near and far fields, and the flow of RF power, to be studied in realistic experimental scenarios at previously inaccessible levels of resolution. In this talk, we present results and 3D animations from high-performance FDTD simulations on the Titan Cray XK7 supercomputer, modeling both Alcator C-Mod’s field-aligned ICRF antenna and the ITER antenna module. Much of this work focuses on scans over edge density, and tailored edge density profiles, to study dispersion and the physics of slow wave excitation in the immediate vicinity of the antenna hardware and SOL. An understanding of the role of the lower-hybrid resonance in low-density scenarios is emerging, and possible implications of this for the NSTX launcher and power balance are also discussed. In addition, we discuss ongoing work centered on using these simulations to estimate sputtering and impurity production, as driven by the self-consistent sheath potentials at antenna surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Direct drive: Simulations and results from the National Ignition Facility

Direct-drive implosion physics is being investigated at the National Ignition Facility. The primary goal of the experiments is twofold: to validate modeling related to implosion velocity and to estimate the magnitude of hot-electron preheat. Implosion experiments indicate that the energetics is well-modeled when cross-beam energy transfer (CBET) is included in the simulation and an overall multiplier to the CBET gain factor is employed; time-resolved scattered light and scattered-light spectra display the correct trends. Trajectories from backlit images are well modeled, although those from measured self-emission images indicate increased shell thickness and reduced shell density relative to simulations. Sensitivity analyses indicate that the most likely cause for the density reduction is nonuniformity growth seeded by laser imprint and not laser-energy coupling. Hot-electron preheat is at tolerable levels in the ongoing experiments, although it is expected to increase after the mitigation of CBET. Future work will include continued model validation, imprint measurements, and mitigation of CBET and hot-electron preheat.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Gyrokinetic particle simulation of fast-electron driven beta-induced Aflvén eigenmode

The fast-electron driven beta-induced Alfvén eigenmode (e-BAE) in toroidal plasmas is investigated for the first time using global gyrokinetic particle simulations, where the fast electron is described by the drift kinetic equation. The simulation shows that the e-BAE propagates in the fast electron diamagnetic direction and its polarization is close to an ideal MHD mode. The phase space structure shows that only the fast electron processional resonance is responsible for the e-BAE excitations while fast-ion driven BAE can be excited through all the channels, including transit, bounce, and processional resonance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

Palladium is an attractive material for hydrogen and hydrogen-isotope storage applications due to its properties of large storage density and high diffusion of lattice hydrogen. When considering tritium storage, the material’s structural and mechanical integrity is threatened by both the embrittlement effect of hydrogen and the creation and evolution of additional crystal defects (e.g., dislocations, stacking faults) caused by the formation and growth of helium-3 bubbles. Using recently developed inter-atomic potentials for the palladium-silver-hydrogen system, we perform large-scale atomistic simulations to examine the defect-mediated mechanisms that govern helium bubble growth. Our simulations show the evolution of a distribution of material defects, and we compare the material behavior displayed with expectations from experiment and theory. We also present density functional theory calculations to characterize ideal tensile and shear strengths for these materials, which enable the understanding of how and why our developed potentials either meet or confound these expectations.

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

Understanding nucleic acid structural changes by comparing wide-angle x-ray scattering (WAXS) experiments to molecular dynamics simulations

Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known complement, small angle x-ray scattering (SAXS), WAXS targets higher scattering angles and can enhance structural studies of molecules by accessing finer details of solution structures. Although the extension from SAXS to WAXS is easy to implement experimentally, the computational tools required to fully harness the power of WAXS are still under development. Currently, WAXS is employed to study structural changes and ligand binding in proteins; however, the methods are not as fully developed for nucleic acids. Here, we show how WAXS can qualitatively characterize nucleic acid structures as well as the small but significant structural changes driven by the addition of multivalent ions. We show the potential of WAXS to test all-atom molecular dynamics (MD) simulations and to provide insight into understanding how the trivalent ion cobalt(III) hexammine (CoHex) affects the structure of RNA and DNA helices. We find that MD simulations capture the RNA structural change that occurs due to addition of CoHex.

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

A Trotter-Suzuki approximation for Lie groups with applications to Hamiltonian simulation

We present a product formula to approximate the exponential of a skew-Hermitian operator that is a sum of generators of a Lie algebra. The number of terms in the product depends on the structure factors. When the generators have large norm with respect to the dimension of the Lie algebra, or when the norm of the effective operator resulting from nested commutators is less than the product of the norms, the number of terms in the product is significantly less than that obtained from well-known results. We apply our results to construct product formulas useful for the quantum simulation of some continuous-variable and bosonic physical systems, including systems whose potential is not quadratic. For many of these systems, we show that the number of terms in the product can be sublinear or even subpolynomial in the dimension of the relevant local Hilbert spaces, where such a dimension is usually determined by the energy scale of the problem. Our results emphasize the power of quantum computers for the simulation of various quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Temperature dependent simulation of diamond depleted Schottky PIN diodes

Diamond is considered as an ideal material for high field and high power devices due to its high breakdown field, high lightly doped carrier mobility, and high thermal conductivity. The modeling and simulation of diamond devices are therefore important to predict the performances of diamond based devices. In this context, we use Silvaco{sup ®} Atlas, a drift-diffusion based commercial software, to model diamond based power devices. The models used in Atlas were modified to account for both variable range and nearest neighbor hopping transport in the impurity bands associated with high activation energies for boron doped and phosphorus doped diamond. The models were fit to experimentally reported resistivity data over a wide range of doping concentrations and temperatures. We compare to recent data on depleted diamond Schottky PIN diodes demonstrating low turn-on voltages and high reverse breakdown voltages, which could be useful for high power rectifying applications due to the low turn-on voltage enabling high forward current densities. Three dimensional simulations of the depleted Schottky PIN diamond devices were performed and the results are verified with experimental data at different operating temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Plasma electron hole kinematics. II. Hole tracking Particle-In-Cell simulation

The kinematics of a 1-D electron hole is studied using a novel Particle-In-Cell simulation code. A hole tracking technique enables us to follow the trajectory of a fast-moving solitary hole and study quantitatively hole acceleration and coupling to ions. We observe a transient at the initial stage of hole formation when the hole accelerates to several times the cold-ion sound speed. Artificially imposing slow ion speed changes on a fully formed hole causes its velocity to change even when the ion stream speed in the hole frame greatly exceeds the ion thermal speed, so there are no reflected ions. The behavior that we observe in numerical simulations agrees very well with our analytic theory of hole momentum conservation and the effects of “jetting.”.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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

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 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 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↗