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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Bond breaking in epoxy systems: A combined QM/MM approach

A novel method to combine quantum mechanics (QM) and molecular mechanics has been developed to accurately and efficiently account for covalent bond breaking in polymer systems under high strain without the use of predetermined break locations. Use of this method will provide a better fundamental understanding of the mechano-chemical origins of fracture in thermosets. Since classical force fields cannot accurately account for bond breaking, and QM is too demanding to simulate large systems, a hybrid approach is required. In the method presented here, strain is applied to the system using a classical force field, and all bond lengths are monitored. When a bond is stretched past a threshold value, a zone surrounding the bond is used in a QM energy minimization to determine which, if any, bonds break. The QM results are then used to reconstitute the system to continue the classical simulation at progressively larger strain until another QM calculation is triggered. In this way, a QM calculation is only computed when and where needed, allowing for efficient simulations. A robust QM method for energy minimization has been determined, as well as appropriate values for the QM zone size and the threshold bond length. Compute times do not differ dramatically from classical molecular mechanical simulations.

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

Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene

Pristine single crystal graphene is the strongest known two-dimensional material, and its nonlinear anisotropic mechanical properties are well understood from the atomic length scale up to a continuum description. However, experiments indicate that grain boundaries in the polycrystalline form reduce the mechanical behavior of polycrystalline graphene. Herein, we perform atomistic-scale molecular dynamics simulations of the deformation and fracture of graphene grain boundaries and express the results as continuum cohesive zone models (CZMs) that embed notions of the grain boundary ultimate strength and fracture toughness. To facilitate energy balance, we employ a new methodology that simulates a quasi-static controlled crack propagation which renders the kinetic energy contribution to the total energy negligible. We verify good agreement between Griffith's critical energy release rate and the work of separation of the CZM, and we note that the energy of crack edges and fracture toughness differs by about 35%, which is attributed to the phenomenon of bond trapping. This justifies the implementation of the CZM within the context of the finite element method (FEM). To enhance computational efficiency in the FEM implementation, we discuss the use of scaled traction-separation laws (TSLs) for larger element sizes. As a final result, we have established that the failure characteristics of pristine graphene and high tilt angle bicrystals differ by less than 10%. This result suggests that one could use a unique or a few typical TSLs as a good approximation for the CZMs associated with the mechanical simulations of the polycrystalline graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Bifurcations, chaos and adaptive backstepping sliding mode control of a power system with excitation limitation

The bifurcation and Lyapunov exponent for a single-machine-infinite bus system with excitation model are carried out by varying the mechanical power, generator damping factor and the exciter gain, from which periodic motions, chaos and the divergence of system are observed respectively. From given parameters and different initial conditions, the coexisting motions are developed in power system. The dynamic behaviors in power system may switch freely between the coexisting motions, which will bring huge security menace to protection operation. Especially, the angle divergences due to the break of stable chaotic oscillation are found which causes the instability of power system. Finally, a new adaptive backstepping sliding mode controller is designed which aims to eliminate the angle divergences and make the power system run in stable orbits. Numerical simulations are illustrated to verify the effectivity of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Displacement and localisation of a transparent nanosphere by light-pressure forces in the field of a focused laser beam

We report the results of a numerical simulation of the Langevin equation describing the motion of a transparent nanosphere under the action of a resulting light-pressure force in the field of a continuous focused Gaussian laser beam. The conditions for the localisation of the nanosphere near the focal waist of the beam focused by the lens are determined. An analytical solution of the approximate (truncated) equation of motion is found, which almost exactly coincides with the results of the numerical simulation of the initial equation. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

FIRST INVESTIGATION OF THE COMBINED IMPACT OF IONIZING RADIATION AND MOMENTUM WINDS FROM A MASSIVE STAR ON A SELF-GRAVITATING CORE

Massive stars shape the surrounding interstellar matter (ISM) by emitting ionizing photons and ejecting material through stellar winds. To study the impact of the momentum from the wind of a massive star on the surrounding neutral or ionized material, we implemented a new HEALPix-based momentum-conserving wind scheme in the smoothed particle hydrodynamics (SPH) code SEREN. A qualitative study of the impact of the feedback from an O7.5-like star on a self-gravitating sphere shows that on its own, the transfer of momentum from a wind onto cold surrounding gas has both a compressing and dispersing effect. It mostly affects gas at low and intermediate densities. When combined with a stellar source's ionizing ultraviolet (UV) radiation, we find the momentum-driven wind to have little direct effect on the gas. We conclude that during a massive star's main sequence, the UV ionizing radiation is the main feedback mechanism shaping and compressing the cold gas. Overall, the wind's effects on the dense gas dynamics and on the triggering of star formation are very modest. The structures formed in the ionization-only simulation and in the combined feedback simulation are remarkably similar. However, in the combined feedback case, different SPH particles end up being compressed. This indicates that the microphysics of gas mixing differ between the two feedback simulations and that the winds can contribute to the localized redistribution and reshuffling of gas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

PROBING THE ROLE OF DYNAMICAL FRICTION IN SHAPING THE BSS RADIAL DISTRIBUTION. I. SEMI-ANALYTICAL MODELS AND PRELIMINARY N-BODY SIMULATIONS

We present semi-analytical models and simplified N-body simulations with 10{sup 4} particles aimed at probing the role of dynamical friction (DF) in determining the radial distribution of blue straggler stars (BSSs) in globular clusters. The semi-analytical models show that DF (which is the only evolutionary mechanism at work) is responsible for the formation of a bimodal distribution with a dip progressively moving toward the external regions of the cluster. However, these models fail to reproduce the formation of the long-lived central peak observed in all dynamically evolved clusters. The results of N-body simulations confirm the formation of a sharp central peak, which remains as a stable feature over time regardless of the initial concentration of the system. In spite of noisy behavior, a bimodal distribution forms in many cases, with the size of the dip increasing as a function of time. In the most advanced stages, the distribution becomes monotonic. These results are in agreement with the observations. Also, the shape of the peak and the location of the minimum (which, in most of cases, is within 10 core radii) turn out to be consistent with observational results. For a more detailed and close comparison with observations, including a proper calibration of the timescales of the dynamical processes driving the evolution of the BSS spatial distribution, more realistic simulations will be necessary.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Parametric resonance after hilltop inflation caused by an inhomogeneous inflaton field

We study preheating after hilltop inflation where the inflaton couples to another scalar field, e.g. a right-handed sneutrino, which provides a mechanism for generating the correct initial conditions for inflation and also a decay channel for the inflaton that allows for reheating and non-thermal leptogenesis. In the presence of such a coupling, we find that after the phases of tachyonic preheating and tachyonic oscillations, during which the inflaton field becomes inhomogeneous, there can be a subsequent preheating phase where the fluctuations of the other field get resonantly enhanced, from initial vacuum fluctuations up to amplitudes of the same order (and even larger) as the ones of the inflaton field. This resonant enhancement differs from the usual parametric resonance as the inflaton field is inhomogeneous at the time the enhancement takes place. We study this effect using lattice simulations as well as semi-analytically with a generalized Floquet analysis for inhomogeneous background fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Efficient calculation of cosmological neutrino clustering in the non-linear regime

We study in detail how neutrino perturbations can be followed in linear theory by using only terms up to l =2 in the Boltzmann hierarchy. We provide a new approximation to the third moment and demonstrate that the neutrino power spectrum can be calculated to a precision of better than ∼ 5% for masses up to ∼ 1 eV and k ∼< 10 h /Mpc. The matter power spectrum can be calculated far more precisely and typically at least a factor of a few better than with existing approximations. We then proceed to study how the neutrino power spectrum can be reliably calculated even in the non-linear regime by using the non-linear gravitational potential, sourced by dark matter overdensities, as it is derived from semi-analytic methods based on N -body simulations in the Boltzmann evolution hierarchy. Our results agree extremely well with results derived from N -body simulations that include cold dark matter and neutrinos as independent particles with different properties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

SU-E-T-586: Field Size Dependence of Output Factor for Uniform Scanning Proton Beams: A Comparison of TPS Calculation, Measurement and Monte Carlo Simulation

Purpose: Output dependence on field size for uniform scanning beams, and the accuracy of treatment planning system (TPS) calculation are not well studied. The purpose of this work is to investigate the dependence of output on field size for uniform scanning beams and compare it among TPS calculation, measurements and Monte Carlo simulations. Methods: Field size dependence was studied using various field sizes between 2.5 cm diameter to 10 cm diameter. The field size factor was studied for a number of proton range and modulation combinations based on output at the center of spread out Bragg peak normalized to a 10 cm diameter field. Three methods were used and compared in this study: 1) TPS calculation, 2) ionization chamber measurement, and 3) Monte Carlos simulation. The XiO TPS (Electa, St. Louis) was used to calculate the output factor using a pencil beam algorithm; a pinpoint ionization chamber was used for measurements; and the Fluka code was used for Monte Carlo simulations. Results: The field size factor varied with proton beam parameters, such as range, modulation, and calibration depth, and could decrease over 10% from a 10 cm to 3 cm diameter field for a large range proton beam. The XiO TPS predicted the field size factor relatively well at large field size, but could differ from measurements by 5% or more for small field and large range beams. Monte Carlo simulations predicted the field size factor within 1.5% of measurements. Conclusion: Output factor can vary largely with field size, and needs to be accounted for accurate proton beam delivery. This is especially important for small field beams such as in stereotactic proton therapy, where the field size dependence is large and TPS calculation is inaccurate. Measurements or Monte Carlo simulations are recommended for output determination for such cases.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

TH-C-12A-10: Surface Dose Enhancement Using Novel Hybrid Electron and Photon Low-Z Therapy Beams: Monte Carlo Simulation

Purpose: The introduction of the TrueBeam linac platform provides access to an in-air target assembly making it possible to apply novel treatments using multiple target designs. One such novel treatment uses multiple low-Z targets to enhance surface dose replacing the use of synthetic tissue equivalent material (bolus). This treatment technique will decrease the common dosimetric and set up errors prevalent in using physical treatment accessories like bolus. The groundwork for a novel treatment beam used to enhance surface dose to within 80-100% of the dose at dmax by utilizing low-Z (Carbon) targets of various percent CSDA range thickness operated at 2.5–4 MeV used in conjunction with a clinical 6 MV beam is presented herein. Methods: A standard Monte Carlo model of a Varian Clinac accelerator was developed to manufacturers specifications. Simulations were performed using Be, C, AL, and C, as potential low-Z targets, placed in the secondary target position. The results determined C to be the target material of choice. Simulations of 15, 30 and 60% CSDA range C beams were propagated through slab phantoms. The resulting PDDs were weighted and combined with a standard 6 MV treatment beam. Versions of the experimental targets were installed into a 2100C Clinac and the models were validated. Results: Carbon was shown to be the low-Z material of choice for this project. Using combinations of 15, 30, 60% CSDA beams operated at 2.5 and 4 MeV in combination with a standard 6 MV treatment beam the surface dose was shown to be enhanced to within 80–100% the dose at dmax. Conclusion: The modeled low-Z beams were successfully validated using machined versions of the targets. Water phantom measurements and slab phantom simulations show excellent correlation. Patient simulations are now underway to compare the use of bolus with the proposed novel beams. NSERC.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

SU-E-T-313: Dosimetric Deviation of Misaligned Beams for a 6 MV Photon Linear Accelerator Using Monte Carlo Simulations

Purpose: To quantify the dosimetric variations of misaligned beams for a linear accelerator by using Monte Carlo (MC) simulations. Method and Materials: Misaligned beams of a Varian 21EX Clinac were simulated to estimate the dosimetric effects. All the linac head components for a 6 MV photon beam were implemented in BEAMnrc/EGSnrc system. For incident electron beam parameters, 6 MeV with 0.1 cm full-width-half-max Gaussian beam was used. A phase space file was obtained below the jaw per each misalignment condition of the incident electron beam: (1) The incident electron beams were tilted by 0.5, 1.0 and 1.5 degrees on the x-axis from the central axis. (2) The center of the incident electron beam was off-axially moved toward +x-axis by 0.1, 0.2, and 0.3 cm away from the central axis. Lateral profiles for each misaligned beam condition were acquired at dmax = 1.5 cm and 10 cm depth in a rectangular water phantom. Beam flatness and symmetry were calculated by using the lateral profile data. Results: The lateral profiles were found to be skewed opposite to the angle of the incident beam for the tilted beams. For the displaced beams, similar skewed lateral profiles were obtained with small shifts of penumbra on the +x-axis. The variations of beam flatness were 3.89–11.18% and 4.12–42.57% for the tilted beam and the translated beam, respectively. The beam symmetry was separately found to be 2.95 −9.93% and 2.55–38.06% separately. It was found that the percent increase of the flatness and the symmetry values are approximated 2 to 3% per 0.5 degree tilt or per 1 mm displacement. Conclusion: This study quantified the dosimetric effects of misaligned beams using MC simulations. The results would be useful to understand the magnitude of the dosimetric deviations for the misaligned beams.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Ribbon electron beam formation by a forevacuum plasma electron source

Results of the numerical analysis and experimental research on ribbon electron beam generation based on hollow cathode discharge at forevacuum gas pressure are presented. Geometry of the accelerating gap has modified. It lets us focus the ribbon electron beam and to transport it on a distance of several tens of centimeters in the absence of an axial magnetic field. The results of numerical simulations are confirmed by the experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Study of the development of relativistic plasma bunches in a long mirror trap by optical and X-ray imaging and numerical simulations

The work presents experimental results demonstrating the feasibility of autoresonance acceleration of electrons in a long mirror trap with a reverse magnetic field. It is shown that gyromagnetic autoresonance results in the formation of a plasma bunch with average electron energy of several hundred keV, which is confined for a long time in the trap. The results of computer simulations of the regime of reverse gyromagnetic autoresonance agree well with the experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Multiscale thermal hydraulic coupling methods for boiling water reactor simulation

During the last two years, the Virtual Environment for Reactor Applications (VERA) has been extended to simulate boiling water reactors (BWRs). The thermal hydraulic effects present in BWRs are far more complex than those in pressurized water reactors (PWRs). Therefore, the runtime is significantly increase and convergence behavior worse compared to PWRs. Most of the additional runtime is spent during the first few coupled iterations, when the power shape is still rapidly evolving, dramatically affecting the thermal hydraulics (TH). To alleviate the increased computational expense, a multiscale TH coupling approach was developed in VERA in which a highly efficient, simplified TH model is solved for several coupled iterations until the power shape is partially converged. The simplified solution is used to inform the assembly-wise flow distribution in the high-fidelity TH solver CTF, reducing the amount of work required to properly balance the pressure drop in each channel and reducing runtime for the couple calculation. Because the final TH calculations are performed with CTF, there is ultimately no impact on the accuracy of the converged solution. This paper presents the details of this multiscale TH coupling approach, along with results for a 4x4 array of GE-14 fuel bundles and whole-core coupled simulations of the Hatch core. These two cases show that the multiscale approach dramatically reduces the runtime of coupled BWR simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Synchrotron characterization of nanograined UO 2 grain growth

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructure based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2 . The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

THE CARNEGIE HUBBLE PROGRAM: THE DISTANCE AND STRUCTURE OF THE SMC AS REVEALED BY MID-INFRARED OBSERVATIONS OF CEPHEIDS

Using Spitzer observations of classical Cepheids we have measured the true average distance modulus of the Small Magellanic Cloud (SMC) to be 18.96±0.01{sub stat}±0.03{sub sys} mag (corresponding to 62±0.3 kpc), which is 0.48 ± 0.01 mag more distant than the LMC. This is in agreement with previous results from Cepheid observations, as well as with measurements from other indicators such as RR Lyrae stars and the tip of the red giant branch. Utilizing the properties of the mid-infrared Leavitt Law we measured precise distances to individual Cepheids in the SMC, and have confirmed that the galaxy is tilted and elongated such that its eastern side is up to 20 kpc closer than its western side. This is in agreement with the results from red clump stars and dynamical simulations of the Magellanic Clouds and Stream.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

REFLECTION OF PROPAGATING SLOW MAGNETO-ACOUSTIC WAVES IN HOT CORONAL LOOPS: MULTI-INSTRUMENT OBSERVATIONS AND NUMERICAL MODELING

Slow MHD waves are important tools for understanding coronal structures and dynamics. In this paper, we report a number of observations from the X-Ray Telescope (XRT) on board HINODE and Solar Dynamic Observatory /Atmospheric Imaging Assembly (AIA) of reflecting longitudinal waves in hot coronal loops. To our knowledge, this is the first report of this kind as seen from the XRT and simultaneously with the AIA. The wave appears after a micro-flare occurs at one of the footpoints. We estimate the density and temperature of the loop plasma by performing differential emission measure (DEM) analysis on the AIA image sequence. The estimated speed of propagation is comparable to or lower than the local sound speed, suggesting it to be a propagating slow wave. The intensity perturbation amplitude, in every case, falls very rapidly as the perturbation moves along the loop and eventually vanishes after one or more reflections. To check the consistency of such reflection signatures with the obtained loop parameters, we perform a 2.5D MHD simulation, which uses the parameters obtained from our observation as inputs, and perform forward modeling to synthesize AIA 94 Å images. Analyzing the synthesized images, we obtain the same properties of the observables as for the real observation. From the analysis we conclude that a footpoint heating can generate a slow wave which then reflects back and forth in the coronal loop before fading. Our analysis of the simulated data shows that the main agent for this damping is anisotropic thermal conduction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SPATIAL DISTRIBUTION OF PAIR PRODUCTION OVER THE PULSAR POLAR CAP

Using an analytic, axisymmetric approach that includes general relativity, coupled to a condition for pair production deduced from simulations, we derive general results about the spatial distribution of pair-producing field lines over the pulsar polar cap. In particular, we show that pair production on magnetic field lines operates over only a fraction of the polar cap for an aligned rotator for general magnetic field configurations, assuming the magnetic field varies spatially on a scale that is larger than the size of the polar cap. We compare our result to force-free simulations of a pulsar with a dipole surface field and find excellent agreement. Our work has implications for first-principles simulations of pulsar magnetospheres and for explaining observations of pulsed radio and high-energy emission.

79 ASTRONOMY AND ASTROPHYSICS↗