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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Energy resolved actinometry for simultaneous measurement of atomic oxygen densities and local mean electron energies in radio-frequency driven plasmas

A diagnostic method for the simultaneous determination of atomic oxygen densities and mean electron energies is demonstrated for an atmospheric pressure radio-frequency plasma jet. The proposed method is based on phase resolved optical emission measurements of the direct and dissociative electron-impact excitation dynamics of three distinct emission lines, namely, Ar 750.4 nm, O 777.4 nm, and O 844.6 nm. The energy dependence of these lines serves as basis for analysis by taking into account two line ratios. In this frame, the method is highly adaptable with regard to pressure and gas composition. Results are benchmarked against independent numerical simulations and two-photon absorption laser-induced fluorescence experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Looking for Auger signatures in III-nitride light emitters: A full-band Monte Carlo perspective

Recent experiments of electron emission spectroscopy (EES) on III-nitride light-emitting diodes (LEDs) have shown a correlation between droop onset and hot electron emission at the cesiated surface of the LED p-cap. The observed hot electrons have been interpreted as a direct signature of Auger recombination in the LED active region, as highly energetic Auger-excited electrons would be collected in long-lived satellite valleys of the conduction band so that they would not decay on their journey to the surface across the highly doped p-contact layer. We discuss this interpretation by using a full-band Monte Carlo model based on first-principles electronic structure and lattice dynamics calculations. The results of our analysis suggest that Auger-excited electrons cannot be unambiguously detected in the LED structures used in the EES experiments. Additional experimental and simulative work are necessary to unravel the complex physics of GaN cesiated surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Shock wave acceleration of protons in inhomogeneous plasma interacting with ultrashort intense laser pulses

The acceleration of protons, triggered by solitary waves in expanded solid targets is investigated using particle-in-cell simulations. The near-critical density plasma is irradiated by ultrashort high power laser pulses, which generate the solitary wave. The transformation of this soliton into a shock wave during propagation in plasma with exponentially decreasing density profile is described analytically, which allows to obtain a scaling law for the proton energy. The high quality proton bunch with small energy spread is produced by reflection from the shock-front. According to the 2D simulations, the mechanism is stable only if the laser pulse duration is shorter than the characteristic development time of the parasitic Weibel instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

The microscopic Z-pinch process of current-carrying rarefied deuterium plasma shell

For insight into the microscopic mechanism of Z-pinch dynamic processes, a code of two-dimensional particle-in-cell (PIC) simulation has been developed in cylindrical coordinates. In principle, the Z-pinch of current-carrying rarefied deuterium plasma shell has been simulated by means of this code. Many results related to the microscopic processes of the Z-pinch are obtained. They include the spatio-temporal distributions of electromagnetic field, current density, forces experienced by the ions and electrons, positions and energy distributions of particles, and trailing mass and current. In radial direction, the electric and magnetic forces exerted on the electrons are comparable in magnitude, while the forces exerted on the ions are mainly the electric forces. So in the Z-pinch process, the electrons are first accelerated in Z direction and get higher velocities; then, they are driven inwards to the axis at the same time by the radial magnetic forces (i.e., Lorentz forces) of them. That causes the separations between the electrons and ions because the ion mass is much larger than the electron's, and in turn a strong electrostatic field is produced. The produced electrostatic field attracts the ions to move towards the electrons. When the electrons are driven along the radial direction to arrive at the axis, they shortly move inversely due to the static repellency among them and their tiny mass, while the ions continue to move inertially inwards, and later get into stagnation, and finally scatter outwards. Near the stagnation, the energies of the deuterium ions mostly range from 0.3 to 6 keV, while the electron energies are mostly from 5 to 35 keV. The radial components, which can contribute to the pinched plasma temperature, of the most probable energies of electron and ion at the stagnation are comparable to the Bennett equilibrium temperature (about 1 keV), and also to the highest temperatures of electron and ion obtained in one dimensional radiation magnetohydrodynamic simulation of the plasma shell Z-pinch. The trailing mass is about 20% of the total mass of the shell, and the maximum trailing current is about 7% of the driven current under our trailing definition. Our PIC simulation also demonstrates that the plasma shell first experiences a snow-plow like implosion process, which is relatively stable.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Muon neutrino charged current inclusive charged pion (CCπ{sup ±}) production in MINERνA

The production of charged pions by neutrinos interacting on nuclei is of great interest in nuclear physics and neutrino oscillation experiments. The MINERνA experiment is working towards releasing the world’s first high statistics neutrino pion production measurements in a few-GeV neutrino beam. We describe MINERνA’s CCπ{sup ±} analysis event selection in both the neutrino and antineutrino beams, noting reconstruction resolutions and kinematic limits. We also show area-normalized data-simulation comparisons of the reconstructed muon and charged pion kinetic energy distributions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The effect of particle size on the morphology and thermodynamics of diblock copolymer/tethered-particle membranes

A combination of self-consistent field theory and density functional theory was used to examine the effect of particle size on the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Particle size was varied between one and four tenths of the radius of gyration of the diblock polymer chain for neutral particles as well as those either favoring or disfavoring segments of the copolymer blocks. Phase diagrams were constructed and analyzed in terms of thermodynamic diagrams to understand the physics associated with the molecular-level self-assembly processes. Typical morphologies were observed, such as lamellar, spheroidal, cylindrical, gyroidal, and perforated lamellar, with the primary concentration region of the tethered particles being influenced heavily by particle size and tethering location, strength of the particle-segment energetic interactions, chain length, and copolymer radius of gyration. The effect of the simulation box size on the observed morphology and system thermodynamics was also investigated, indicating possible effects of confinement upon the system self-assembly processes.

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

Wavelength dependence of femtosecond laser-induced damage threshold of optical materials

An experimental and numerical study of the laser-induced damage of the surface of optical material in the femtosecond regime is presented. The objective of this work is to investigate the different processes involved as a function of the ratio of photon to bandgap energies and compare the results to models based on nonlinear ionization processes. Experimentally, the laser-induced damage threshold of optical materials has been studied in a range of wavelengths from 1030 nm (1.2 eV) to 310 nm (4 eV) with pulse durations of 100 fs with the use of an optical parametric amplifier system. Semi-conductors and dielectrics materials, in bulk or thin film forms, in a range of bandgap from 1 to 10 eV have been tested in order to investigate the scaling of the femtosecond laser damage threshold with the bandgap and photon energy. A model based on the Keldysh photo-ionization theory and the description of impact ionization by a multiple-rate-equation system is used to explain the dependence of laser-breakdown with the photon energy. The calculated damage fluence threshold is found to be consistent with experimental results. From these results, the relative importance of the ionization processes can be derived depending on material properties and irradiation conditions. Moreover, the observed damage morphologies can be described within the framework of the model by taking into account the dynamics of energy deposition with one dimensional propagation simulations in the excited material and thermodynamical considerations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Feasibility study of archaeological structures scanning by muon tomography

One of the main concerns in archaeology is to find of a method to study precisely archaeological structures in the least invasive way possible to avoid damage. The requirement of preserving the structures integrity prevents, in the case of pyramids or tumuli, the study of any internal structure (halls or tombs) which are not reachable by existing corridors. One non-invasive method is the muon tomography. By placing a detector which allows to register the muon direction after the structure, it is possible to have an idea of its composition based on the attenuation of the muon flux, which depends on the material length and density that muons have crossed. This technique, alone or together with other exploration techniques as seismic tomography or electrical resistivity tomography, can provide useful information about the internal structure of the archaeological form that can not be obtained by conventional archaeological methods. In this work, the time measurement necessary to obtain a significant result about the composition of an archaeological structure is estimated. To do that, a Monte Carlo simulation framework based on the MUSIC software, properly tuned for this study, has been developed. The particular case of the Kastas Amfipoli Macedonian tumulus has been considered to perform the simulations.

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

Dichotomous noise models of gene switches

Molecular noise in gene regulatory networks has two intrinsic components, one part being due to fluctuations caused by the birth and death of protein or mRNA molecules which are often present in small numbers and the other part arising from gene state switching, a single molecule event. Stochastic dynamics of gene regulatory circuits appears to be largely responsible for bifurcations into a set of multi-attractor states that encode different cell phenotypes. The interplay of dichotomous single molecule gene noise with the nonlinear architecture of genetic networks generates rich and complex phenomena. In this paper, we elaborate on an approximate framework that leads to simple hybrid multi-scale schemes well suited for the quantitative exploration of the steady state properties of large-scale cellular genetic circuits. Through a path sum based analysis of trajectory statistics, we elucidate the connection of these hybrid schemes to the underlying master equation and provide a rigorous justification for using dichotomous noise based models to study genetic networks. Numerical simulations of circuit models reveal that the contribution of the genetic noise of single molecule origin to the total noise is significant for a wide range of kinetic regimes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Indium tin oxide refractometer in the visible and near infrared via lossy mode and surface plasmon resonances with Kretschmann configuration

An indium tin oxide (ITO) refractometer based on the generation of lossy mode resonances (LMRs) and surface plasmon resonances (SPRs) is presented. Both LMRs and SPRs are excited, in a single setup, under grazing angle incidence with Kretschmann configuration in an ITO thin-film deposited on a glass slide. The sensing capabilities of the device are demonstrated using several solutions of glycerin and water with refractive indices ranging from 1.33 to 1.47. LMRs are excited in the visible range, from 617 nm to 682 nm under TE polarization and from 533 nm to 637 nm under TM polarization, with a maximum sensitivity of 700 nm/RIU and 1200 nm/RIU, respectively. For the SPRs, a sensing range between 1375 nm and 2494 nm with a maximum sensitivity of 8300 nm/RIU is measured under TM polarization. Experimental results are supported with numerical simulations based on a modification of the plane-wave method for a one-dimensional multilayer waveguide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials

A key element in the density functional embedding theory (DFET) is the embedding potential. We discuss two major issues related to the embedding potential: (1) its non-uniqueness and (2) the numerical difficulty for solving for it, especially for the spin-polarized systems. To resolve the first issue, we extend DFET to finite temperature: all quantities, such as the subsystem densities and the total system’s density, are calculated at a finite temperature. This is a physical extension since materials work at finite temperatures. We show that the embedding potential is strictly unique at T > 0. To resolve the second issue, we introduce an efficient iterative embedding potential solver. We discuss how to relax the magnetic moments in subsystems and how to equilibrate the chemical potentials across subsystems. The solver is robust and efficient for several non-trivial examples, in all of which good quality spin-polarized embedding potentials were obtained. We also demonstrate the solver on an extended periodic system: iron body-centered cubic (110) surface, which is related to the modeling of the heterogeneous catalysis involving iron, such as the Fischer-Tropsch and the Haber processes. This work would make it efficient and accurate to perform embedding simulations of some challenging material problems, such as the heterogeneous catalysis and the defects of complicated spin configurations in electronic materials.

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

Density functional theory based simulations of silicon nanowire field effect transistors

First-principles density functional theory (DFT) based, atomistic, self-consistent device simulations are performed for realistically sized Si nanowire field effect transistors (NW FETs) having tens of thousands of atoms. Through mode space transformation, DFT Hamiltonian and overlap matrices are reduced in size from a few thousands to around one hundred. Ultra-efficient quantum-mechanical transport calculations in the non-equilibrium Green's function formalism in a non-orthogonal basis are therefore made possible. The n-type and p-type Si NW FETs are simulated and found to exhibit similar device performance in the nanoscale regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O{sub 2} + O system

Quasi-classical trajectory (QCT) calculations are used to study state-specific ro-vibrational energy exchange and dissociation in the O{sub 2} + O system. Atom-diatom collisions with energy between 0.1 and 20 eV are calculated with a double many body expansion potential energy surface by Varandas and Pais [Mol. Phys. 65, 843 (1988)]. Inelastic collisions favor mono-quantum vibrational transitions at translational energies above 1.3 eV although multi-quantum transitions are also important. Post-collision vibrational favoring decreases first exponentially and then linearly as Δv increases. Vibrationally elastic collisions (Δv = 0) favor small ΔJ transitions while vibrationally inelastic collisions have equilibrium post-collision rotational distributions. Dissociation exhibits both vibrational and rotational favoring. New vibrational-translational (VT), vibrational-rotational-translational (VRT) energy exchange, and dissociation models are developed based on QCT observations and maximum entropy considerations. Full set of parameters for state-to-state modeling of oxygen is presented. The VT energy exchange model describes 22 000 state-to-state vibrational cross sections using 11 parameters and reproduces vibrational relaxation rates within 30% in the 2500–20 000 K temperature range. The VRT model captures 80 × 10{sup 6} state-to-state ro-vibrational cross sections using 19 parameters and reproduces vibrational relaxation rates within 60% in the 5000–15 000 K temperature range. The developed dissociation model reproduces state-specific and equilibrium dissociation rates within 25% using just 48 parameters. The maximum entropy framework makes it feasible to upscale ab initio simulation to full nonequilibrium flow calculations.

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

Energy deposition evaluation for ultra-low energy electron beam irradiation systems using calibrated thin radiochromic film and Monte Carlo simulations

For evaluation of on-site dosimetry and process design in industrial use of ultra-low energy electron beam (ULEB) processes, we evaluate the energy deposition using a thin radiochromic film and a Monte Carlo simulation. The response of film dosimeter was calibrated using a high energy electron beam with an acceleration voltage of 2 MV and alanine dosimeters with uncertainty of 11% at coverage factor 2. Using this response function, the results of absorbed dose measurements for ULEB were evaluated from 10 kGy to 100 kGy as a relative dose. The deviation between the responses of deposit energy on the films and Monte Carlo simulations was within 15%. As far as this limitation, relative dose estimation using thin film dosimeters with response function obtained by high energy electron irradiation and simulation results is effective for ULEB irradiation processes management.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

EQUATION OF STATE AND NEUTRON STAR PROPERTIES CONSTRAINED BY NUCLEAR PHYSICS AND OBSERVATION

Microscopic calculations of neutron matter based on nuclear interactions derived from chiral effective field theory, combined with the recent observation of a 1.97 {+-} 0.04 M{sub Sun} neutron star, constrain the equation of state of neutron-rich matter at sub- and supranuclear densities. We discuss in detail the allowed equations of state and the impact of our results on the structure of neutron stars, the crust-core transition density, and the nuclear symmetry energy. In particular, we show that the predicted range for neutron star radii is robust. For use in astrophysical simulations, we provide detailed numerical tables for a representative set of equations of state consistent with these constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

GLOBAL NON-SPHERICAL OSCILLATIONS IN THREE-DIMENSIONAL 4π SIMULATIONS OF THE H-INGESTION FLASH

We performed three-dimensional simulations of proton-rich material entrainment into {sup 12}C-rich He-shell flash convection and the subsequent H-ingestion flash that took place in the post-asymptotic giant branch star Sakurai's object. Observations of the transient nature and anomalous abundance features are available to validate our method and assumptions, with the aim of applying them to very low-metallicity stars in the future. We include nuclear energy feedback from H burning and cover the full 4π geometry of the shell. Runs on 768{sup 3} and 1536{sup 3} grids agree well with each other and have been followed for 1500 minutes and 1200 minutes. After an 850 minute long quiescent entrainment phase, the simulations enter into a global non-spherical oscillation that is launched and sustained by individual ignition events of H-rich fluid pockets. Fast circumferential flows collide at the antipode and cause the formation and localized ignition of the next H-overabundant pocket. The cycle repeats for more than a dozen times while its amplitude decreases. During the global oscillation, the entrainment rate increases temporarily by a factor of ≈100. Entrained entropy quenches convective motions in the upper layer until the burning of entrained H establishes a separate convection zone. The lower-resolution run hints at the possibility that another global oscillation, perhaps even more violent, will follow. The location of the H-burning convection zone agrees with a one-dimensional model in which the mixing efficiency is calibrated to reproduce the light curve. The simulations have been performed at the NSF Blue Waters supercomputer at NCSA.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Experimental evaluation and numerical modelling of timber-framed walls

Timber-framed wall buildings are seen all over Europe, especially in seismic regions, given its adequacy to resist earthquakes. The pombaline buildings, developed after the big 1755 earthquake that destroyed Lisbon, constitute one of the best examples of ancient seismic-resistant structures based on timber-framed masonry walls. But in addition to suffering natural degradation and frequent inadequate interventions, these buildings were not prepared to resist the severe seismic actions envisaged by today’s structural codes. In this context, they increasingly have to undergo rehabilitation and reinforcing works. The success of these projects strongly depends on the accuracy of the structural modelling, which in turn depends on knowledge of the behaviour of the existing structure. Aiming at providing reliable data to be used in structural design, a series of tests was carried out on the base element that constitutes the timber-framed masonry walls: the Saint Andrew’s cross. The experimental tests were numerically simulated in order to determine the parameters that lead to the most accurate results when using linear-elastic models.

42 ENGINEERING↗
DOE OSTI2015

X-Ray Detector Simulations - Oral Presentation

The free-electron laser at LCLS produces X-Rays that are used in several facilities. This light source is so bright and quick that we are capable of producing movies of objects like proteins. But making these movies would not be possible without a device that can detect the X-Rays and produce images. We need X-Ray cameras. The challenges LCLS faces include the X-Rays’ high repetition rate of 120 Hz, short pulses that can reach 200 femto-seconds, and extreme peak brightness. We need detectors that are compatible with this light source, but before they can be used in the facilities, they must first be characterized. My project was to do just that, by making a computer simulation program. My presentation discusses the individual detectors I simulated, the details of my program, and how my project will help determine which detector is most useful for a specific experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗