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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Final technical report for DE-SC00012633 AToM (Advanced Tokamak Modeling)

This final report for the AToM project documents contributions from University of California, San Diego researchers over the period of 9/1/2014 – 8/31/2017. The primary focus of these efforts was on performing validation studies of core tokamak transport models using the OMFIT framework, including development of OMFIT workflow scripts. Additional work was performed to develop tools for use of the nonlinear magnetohydrodynamics code NIMROD in OMFIT, and its use in the study of runaway electron dynamics in tokamak disruptions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2020

X-ray Spectra of the Fe-L Complex II: Atomic Data Constraints from the EBIT Experiment and X-Ray Grating Observations of Capella

The Hitomi results for the Perseus cluster have shown that accurate atomic models are essential to the success of X-ray spectroscopic missions and just as important as the store of knowledge on instrumental calibration and astrophysical modeling. Preparing the models requires a multifaceted approach, including theoretical calculations, laboratory measurements, and calibration using real observations. In a previous paper, we presented a calculation of the electron impact cross sections on the transitions forming the Fe-L complex. In the present work, we systematically tested the calculation against cross-sections of ions measured in an electron beam ion trap experiment. A two-dimensional analysis in the electron beam energies and X-ray photon energies was utilized to disentangle radiative channels following dielectronic recombination, direct electron-impact excitation, and resonant excitation processes in the experimental data. The data calibrated through laboratory measurements were further fed into a global modeling of the Chandra grating spectrum of Capella. We investigated and compared the fit quality, as well as the sensitivity of the derived physical parameters to the underlying atomic data and the astrophysical plasma modeling. We further list the potential areas of disagreement between the observations and the present calculations, which, in turn, calls for renewed efforts with regard to theoretical calculations and targeted laboratory measurements.

Liyi Gu↗
DOE OSTI2023

Effects of elevated-temperature deposition on the atomic structure of amorphous Ta 2 O 5 films

Brownian thermal noise as a result of mechanical loss in optical coatings will become the dominant source of noise at the most sensitive frequencies of ground-based gravitational-wave detectors. Experiments found, however, that a candidate material, amorphous Ta 2 O 5 , is unable to form an ultrastable glass and, consequently, to yield a film with significantly reduced mechanical loss through elevated-temperature deposition alone. X-ray scattering PDF measurements are carried out on films deposited and subsequently annealed at various temperatures. Inverse atomic modeling is used to analyze the short and medium range features in the atomic structure of these films. Furthermore, in silico deposition simulations of Ta 2 O 5 are carried out at various substrate temperatures and an atomic level analysis of the growth at high temperatures is presented. It is observed that upon elevated-temperature deposition, short range features remain identical, whereas medium range order increases. After annealing, however, both the short and medium range orders of films deposited at different substrate temperatures are nearly identical. A discussion on the surface diffusion and glass transition temperatures indicates that future pursuits of ultrastable low-mechanical-loss films through elevated temperature deposition should focus on materials with a high surface mobility, and/or lower glass transition temperatures in the range of achievable deposition temperatures.

36 MATERIALS SCIENCE↗
NASA NTRS1991

A non-local thermodynamic equilibrium, line-blanketed synthetic spectrum of Iota Herculis - C, Al, and Si lines

A non-LTE line-blanketed model stellar atmosphere is used to compute a model of I Herculis (B3 IV) with a Teff of 17,500 K and a log g of 3.75, following the conclusions of Peters and Polidan (1985). Detailed profiles of a number of lines of C, Al, and Si in the 1200-2000-A region are computed, including the resonance lines of C II, Al II, and Al III. These profiles are compared to observations obtained from the coaddition of eight IUE SWP images, using a technique developed by Leckrone and Adelman (1989). Comparison of carbon lines with a model that is underabundant in carbon by a factor of 2 relative to the sun indicates that the C abundance of Iota Her is at most one-half solar. Non-LTE effects are examined by comparing an LTE model possessing identical atmospheric parameters with the non-LTE model. Substantial differences in the populations of the model atomic states are found, but differences in the temperature structure of the two models often mask the non-LTE effects in the synthetic spectra.

Grigsby, James A.↗
NASA NTRS1993

Numerical simulation of three-dimensional self-gravitating flow

The three-dimensional flow of a self-gravitating fluid is numerically simulated using a Fourier pseudospectral method with a logarithmic variable formulation. Two cases with zero total angular momentum are studied in detail, a 323 simulation (Run B). Other than the grid size, the primary difference between the two cases are that Run A modeled atomic hydrogen and had considerably more compressible motion initially than Run B, which modeled molecular hydrogen. The numerical results indicate that gravitational collapse can proceed in a variety of ways. In the Run A, collapse led to an elongated tube-like structure, while in the Run B, collapse led to a flatter, disklike structure.

Shebalin, John V.↗
NASA NTRS1994

Numerical simulation of three-dimensional self-gravitating flow

The three-dimensional flow of a self-gravitating fluid is numerically simulated using a Fourier pseudospectral method with a logarithmic variable formulation. Two cases with zero total angular momentum are studied in detail, a 32(exp 3) simulation (Run A) and a 64(exp 3) simulation (Run B). Other than the grid size, the primary differences between the two cases are that Run A modeled atomic hydrogen and had considerably more compressible motion initially than Run B, which modeled molecular hydrogen. ('Compressible motion' is that part of the velocity which has zero curl, but non-zero divergence). The numerical results indicate that gravitational collapse can proceed in a variety of ways. In Run A, collapse led to an elongated tube-like structure, while in Run B, collapse led to a flatter, disk-like structure.

Shebalin, J. V.↗
DOE OSTI2018

Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network

Orientation effects on the specific resistance of copper grain boundaries are studied systematically with two different atomistic tight-binding methods. A methodology is developed to model the specific resistance of grain boundaries in the ballistic limit using the embedded atom model, tight- binding methods, and nonequilibrium Green’s functions. The methodology is validated against first-principles calculations for thin films with a single coincident grain boundary, with 6.4% deviation in the specific resistance. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of specific resistances is close to normal. Finally, a compact model for grain-boundary-specific resistance is constructed based on a neural network.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Fluorescence and absorption spectroscopy for warm dense matter studies and ICF plasma diagnostics

The burning core of an inertial confinement fusion (ICF) plasma produces bright x-rays at stagnation that can directly diagnose core conditions essential for comparison to simulations and understanding fusion yields. These x-rays also backlight the surrounding shell of warm, dense matter, whose properties are critical to understanding the efficacy of the inertial confinement and global morphology. In this work, we show that the absorption and fluorescence spectra of mid-Z impurities or dopants in the warm dense shell can reveal the optical depth, temperature, and density of the shell and help constrain models of warm, dense matter. This is illustrated by the example of a high-resolution spectrum collected from an ICF plasma with a beryllium shell containing native iron impurities. Lastly, analysis of the iron K-edge provides model-independent diagnostics of the shell density (2.3 × 10 24 e/cm 3 ) and temperature (10 eV), while a 12-eV red shift in Kβ and 5-eV blue shift in the K-edge discriminate among models of warm dense matter: Both shifts are well described by a self-consistent field model based on density functional theory but are not fully consistent with isolated-atom models using ad-hoc density effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1976

The Mg II h and k lines. II - Comparison with synthesized profiles and Ca II K

Measured high-dispersion center and limb profiles of the solar Mg II h and k resonance lines are compared with synthetic spectra computed with a partial-redistribution formalism and based on several upper-photosphere and lower-chromosphere temperature distributions. Profiles of the analogously formed Ca II K resonance line are also synthesized for the same atmospheric models. The spectrum-synthesis approach is outlined, and the collisional and fixed radiative rates appropriate to the adopted model atoms and solar atmosphere are discussed. It is found that the HSRA and VAL models predict systematically lower intensities in the h, k, and K inner wings than observed and that models with a somewhat higher minimum temperature (about 4450 K) can reproduce the measured inner wings and limb darkening. A 'Ca II' solar model with a minimum temperature of 4450 K is proposed as an alternative to the class of models based on continuum observations.

Ayres, T. R.↗
NASA NTRS2005

Atom Resonance Lines for Modeling Atmosphere: Studies of Pressure-Broadening of Alkali Atom Resonance Lines for Modeling Atmospheres of Extrasolar Giant Planets and Brown Dwarfs

We report on progress made in a joint program of theoretical and experimental research to study the line-broadening of alkali atom resonance lines due to collisions with species such as helium and molecular hydrogen. Accurate knowledge of the line profiles of Na and K as a function of temperature and pressure will allow such lines to serve as valuable diagnostics of the atmospheres of brown dwarfs and extra-solar giant planets. A new experimental apparatus has been designed, built and tested over the past year, and we are poised to begin collecting data on the first system of interest, the potassium resonance lines perturbed by collisions with helium. On the theoretical front, calculations of line-broadening due to sodium collisions with helium are nearly complete, using accurate molecular potential energy curves and transition moments just recently computed for this system. In addition we have completed calculations of the three relevant potential energy curves and associated transition moments for K - He, using the MOLPRO quantum chemistry codes. Currently, calculations of the potential surfaces describing K-H2 are in progress.

Hasan, Hashima↗
DOE OSTI2019

Change in the Thermodynamic Properties of a Si–Ge Solid Solution at a Decrease of the Nanocrystal Size

The equation of state and the thermodynamic properties of the substitutional solid solution Si{sub 0.5}‒Ge{sub 0.5} are calculated in the framework of the “ medium atom” model. The changes in the equation of state and the thermodynamic properties upon the transition from a macrocrystal to a nanocrystal of 222 atoms with the geometric Gibbs surface are calculated using the RP-model of nanocrystal. The calculations have been performed along isotherms T = 100, 300, and 1000 K in the pressure range –1< P < 7 GPa. The changes in the properties is studied at the isochoric and also isobaric (P = 0) decrease of the number of atoms in the nanocrystal. It is shown that, at the isobaric (P = 0) decrease in the size, the specific volume of the Si{sub 0.5}–Ge{sub 0.5} nanocrystal increases the more significantly, the higher the nanocrystal temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Accounting for nonuniformity of bulk‐solvent: A mosaic model

Abstract A flat mask‐based model is almost universally used in macromolecular crystallography to account for disordered (bulk) solvent. This model assumes any voxel of the crystal unit cell that is not occupied by the atomic model is occupied by the solvent. The properties of this solvent are assumed to be exactly the same across the whole volume of the unit cell. While this is a reasonable approximation in practice, there are a number of scenarios where this model becomes suboptimal. In this work, we enumerate several of these scenarios and describe a new generalized approach to modeling the bulk‐solvent which we refer to as mosaic bulk‐solvent model. The mosaic bulk‐solvent model allows nonuniform features of the solvent in the crystal to be accounted for in a computationally efficient way. It is implemented in the computational crystallography toolbox and the Phenix software.

Afonine, Pavel V.↗
DOE OSTI2015

EMRinger: side chain–directed model and map validation for 3D cryo-electron microscopy

Advances in high-resolution cryo-electron microscopy (cryo-EM) require the development of validation metrics to independently assess map quality and model geometry. We report that EMRinger is a tool that assesses the precise fitting of an atomic model into the map during refinement and shows how radiation damage alters scattering from negatively charged amino acids. EMRinger (https://github.com/fraser-lab/EMRinger) will be useful for monitoring progress in resolving and modeling high-resolution features in cryo-EM.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective

The principal intent of this Perspective is to review the mechanisms that are responsible for the shifts of binding energies, ΔBE, observed in x-ray photoelectron spectroscopy (XPS) measurements and so to relate the shifts to the electronic structure and the chemical bonding in the systems studied. To achieve this goal, several theoretical considerations are necessary beyond just the calculation of XPS BEs. Though briefly discussed here, we are not primarily interested in absolute values of BE or quantitation using relative intensities. Within the molecular orbital (MO) theory framework, it is shown that the analysis of orbital properties is critical for the correct interpretation of XPS. In particular, rigorous definitions are given for the initial state and final state contributions to BEs and to BE shifts, ΔBE. It is first shown how the BEs of core levels are related to the electronic structure by consideration of the BEs for a model atomic system to establish the origins and magnitudes of BE shifts. The mechanisms established for the model system are then applied to a review of XPS measurements and MO theory on a set of real examples. An important focus of the paper is to demonstrate that, in many cases, initial state mechanisms allow for a definitive interpretation of the XPS BE shifts and that an important role of theory is to provide qualitative explanations rather than quantitative agreement with XPS measurements. The mechanisms established are a guide to the interpretation of XPS measurements and consideration of these mechanisms may suggest additional calculations that would be useful. It is concluded that there is still a bright future for the coupling of ab initio MO theory with XPS measurements.

Materials Science↗
DOE OSTI2017

LAMMPS Project Report for the Trinity KNL Open Science Period.

LAMMPS is a classical molecular dynamics code (lammps.sandia.gov) used to model materials science problems at Sandia National Laboratories and around the world. LAMMPS was one of three Sandia codes selected to participate in the Trinity KNL (TR2) Open Science period. During this period, three different problems of interest were investigated using LAMMPS. The first was benchmarking KNL performance using different force field models. The second was simulating void collapse in shocked HNS energetic material using an all-atom model. The third was simulating shock propagation through poly-crystalline RDX energetic material using a coarse-grain model, the results of which were used in an ACM Gordon Bell Prize submission. This report describes the results of these simulations, lessons learned, and some hardware issues found on Trinity KNL as part of this work.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Detailed non-LTE calculations of the iron emission from NGC 1068

The X-ray iron line emission from NGC 1068 observed by the Ginga satellite is modeled using the new multiline, multilevel, non-LTE radiative transport code ALTAIR and a detailed atomic model for Ne-like through stripped iron. The parameter space of the obscured type 1 Seyfert nucleus model for this object is studied. The equivalent width is greater than previously predicted. It is found that detailed radiative transfer can have a significant effect on the observed line flux both for the K alpha line and for the L-shell emission. The ionization of the iron increases with temperature. Therefore the K alpha equivalent width and energy is a function not only of the ionization parameter, but also of the column depth and temperature. For a likely model of NGC 1068 it is found that the iron abundance is about twice solar, but that modifications of this model may permit a smaller abundance.

Band, David L.↗
NASA NTRS1994

Effect of dispersion forces on squeezing with Rydberg atoms

We report exact results concerning the effect of dipole-dipole interaction (dispersion forces) on dynamic and steady-state characteristics of squeezing in the emitted fluorescent field from two identical coherently driven two-level atoms. The atomic system is subjected to three different damping baths in particular the normal vacuum, a broad band thermal field and a broad band squeezed vacuum. The atomic model is the Dicke model, hence possible experiments are most likely to agree with theory when performed on systems of Rydberg atoms making microwave transitions. The presence of dipole-dipole interaction can enhance squeezing for realizable values of the various parameters involved.

Ng, S. K.↗
NASA NTRS1998

Quantum Computation Using Optically Coupled Quantum Dot Arrays

A solid state model for quantum computation has potential advantages in terms of the ease of fabrication, characterization, and integration. The fundamental requirements for a quantum computer involve the realization of basic processing units (qubits), and a scheme for controlled switching and coupling among the qubits, which enables one to perform controlled operations on qubits. We propose a model for quantum computation based on optically coupled quantum dot arrays, which is computationally similar to the atomic model proposed by Cirac and Zoller. In this model, individual qubits are comprised of two coupled quantum dots, and an array of these basic units is placed in an optical cavity. Switching among the states of the individual units is done by controlled laser pulses via near field interaction using the NSOM technology. Controlled rotations involving two or more qubits are performed via common cavity mode photon. We have calculated critical times, including the spontaneous emission and switching times, and show that they are comparable to the best times projected for other proposed models of quantum computation. We have also shown the feasibility of accessing individual quantum dots using the NSOM technology by calculating the photon density at the tip, and estimating the power necessary to perform the basic controlled operations. We are currently in the process of estimating the decoherence times for this system; however, we have formulated initial arguments which seem to indicate that the decoherence times will be comparable, if not longer, than many other proposed models.

Pradhan, Prabhakar↗