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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network

Infrared (IR) and Raman spectroscopic features of silicate glasses are usually interpreted based on the analogy with those of smaller molecules, molecular clusters, or crystalline counterparts; this study tests the accuracy and validity of these widely cited peak assignment schemes by comparing vibrational spectral features with bond parameters of the glass network created by molecular dynamics (MD) simulations. A series of sodium silicate glasses with compositions of [Na 2 O] x [Al 2 O 3 ] 2 [SiO 2 ] 98- x with x = 7, 12, 17, and 22 were synthesized and analyzed with IR and Raman. A silica glass substrate and a crystalline quartz were also analyzed for comparison. Glass structures with the same compositions were generated with MD simulations using three types of potentials: fixed partial charge pairwise (Teter), partial diffuse charge potential (MGFF), and bond order-based charge transfer potential (ReaxFF). The comparison of simulated and experimental IR spectra showed that, among these three potentials tested, ReaxFF reproduces the concentration dependence of spectral features closest to the experimentally observed trend. Hence, the bond length and angle distributions as well as Si– Q n species and ring size distributions of silica and sodium silicate glasses were obtained from ReaxFF-MD simulations and further compared with the peak assignment or deconvolution schemes—which have been widely used since 1970s and 1980s—(a) correlation between the IR peak position in the Si–O stretch region (1050-1120 cm -1 ) and the Si–O–Si bond angle; (b) deconvolution of the Raman bands in the Si–O stretch region with the Q n speciation; and (c) assignment of the Raman bands in the 420-600 cm -1 region to the bending modes of (SiO) n rings with different sizes (typically, n = 3-6). The comparisons showed that none of these widely used methods is congruent with the bond parameters or structures of silicate glass networks produced via ReaxFF-MD simulations. This result invokes that the adequacy of these spectral interpretation methods must be questioned. Alternative interpretations are proposed, which are to be tested independently in future studies.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Focused transport of energetic particles along magnetic field lines draped around a coronal mass ejection

Evidence is presented for focused transport of energetic particles along magnetic field lines draped around a coronal mass ejection. This evidence was obtained with the University of Maryland/Max-Planck-Institute experiment on the ISEE-3 spacecraft during the decay phase of the June 6, 1979, solar particle event. During the early portion of the decay phase of this event, interplanetary magnetic field lines were apparently draped around a coronal mass ejection, leading to a small focusing length on the western flank where ISEE 3 was located. A period of very slow decrease of particle intensity was observed, along with large sunward anisotropy in the solar wind frame, which is inconsistent with predictions of the standard Fokker-Planck equation models for diffusive transport. It was found possible to fit the observations, assuming that focused transport dominates and that the particle pitch angle scattering is isotropic.

Tan, L. C.↗
NASA NTRS1995

On the upstream boundary of electron foreshocks in the solar wind

The upstream boundary of electron foreshocks is defined as the path of the fastest electrons reflected by collisionless shocks and moving along the magnetic field in the solar wind. Considerable levels of magnetic fluctuations are found in these regions of the solar wind, and their effect is to create both a broadening and a fine structure of the electron foreshock boundary. The magnetic structure is studied by means of a 3-D numerical simulation of a turbulent magnetic field. Enhanced, anomalous diffusion is found, (Delta x(exp 2)) varies as s(sup alpha), where alpha is greater than 1 for typical values of the parameters (here, Delta x(exp 2) is the mean square width of the tangent magnetic surface and s is the field line length). This corresponds to a Levy flight regime for the magnetic field line random walk, and allows very efficient electron propagation perpendicular to the magnetic field. Implications on the observations of planetary foreshocks and of the termination shock foreshock are considered.

Zimbardo, G.↗
NASA NTRS2009

Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions

A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.

plasma↗
NASA NTRS1974

Unique properties of SBN and their use in a layered optical memory

Holographic storage experiments using crystal Sr(0.75)Ba(0.25)Nb2O6 (SBN 75/25) as a volume-phase holographic medium show that this material is the most sensitive crystalline storage medium yet discovered. An exposure level of 0.003 J/sq cm at 0.488 micron produces a 1% diffraction efficiency in a 5-mm length of crystal. In addition to high recording sensitivity, SBN 75/25 exhibits interesting electric-field induced effects that include electric-field enhanced recording sensitivity and voltage-switchable latent-to-active holographic reconstruction efficiency. These effects are explained in terms of drift and diffusion of photoionized carriers coupled with the nonlinear electrooptic behavior characteristic of this low Curie temperature ferroelectric crystal. A mechanism is proposed that correlates the observed electrically controlled holographic response with the dielectric behavior of the crystal. These interesting effects are used to implement a novel, layered optical memory having no moving parts and having electrical access for writing or reading selected layers.

Thaxter, J. B.↗
NASA NTRS1993

A numerical analysis of high-temperature heat pipe startup from the frozen state

Continuum and rarefied vapor flows co-exist along the heat pipe length for most of the startup period. A two-region model is proposed in which the vapor flow in the continuum region is modeled by the compressible Navier-Stokes equations, and the vapor flow in the rarefied region is simulated by a self-diffusion model. The two vapor regions are linked with appropriate boundary conditions, and heat pipe wail, wick, and vapor flow are solved as a conjugate problem. The numerical solutions for the entire heat pipe startup process from the frozen state are compared with the corresponding experimental data with good agreement.

Cao, Y.↗
NASA NTRS2018

Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices

Advancing beyond current lithium-ion technology is necessary in order to enable energy storage devices for electric airplanes. Electrolyte stability is a key limiting factor, yet the design of improved electrolytes remains a formidable challenge. Molecular dynamics (MD) simulations are a powerful tool for studying electrolytes, since they can be used to evaluate structural, thermodynamic, and transport properties, and can provide molecular-level detail often inaccessible to experimental techniques. Our computational materials groups at the NASA Ames Research Center has developed models and methods to accurately simulate both liquid and polymer electrolytes.We report the results from atomistic MD simulations of several electrolyte materials, with lithium salts dissolved in ionic liquids, dimethoxyethane (DME), and polyethylene oxide (PEO). For improved accuracy, we employ polarizable models, where each atom is given an environment-dependent atomic dipole. The simulations accurately predict bulk transport properties, including viscosity, diffusion, and ionic conductivity, in quantitative agreement with available experimental data. Moreover, the simulations provide important insights into the solvation structure of the lithium ions.We also report the results from coarse-grained MD simulations of polyanion electrolytes. In order to more efficiently capture the longer length- and time-scales of these systems, we employ a generic bead-spring model. These simulations provide important insight into how the polymer chain architecture and ionic interaction strengths affect the ionic aggregation behavior and cation dynamics. Despite the simplicity of the model, the simulations yield qualitative agreement with experimental data for similar systems.

Abbott, Lauren J.↗
DOE OSTI2021

Characterization of shale using Helium and Argon at high pressures

In order to estimate the shale gas in place and the eventual recovery during shale gas operations, one of the key requirements is to accurately characterize the shale’s petrophysical and transport properties such as porosity, permeability, diffusivity, and storage capacity. Despite the many efforts reported in the technical literature aiming to provide an improved understanding of the complex pore structures and the associated fluid flow in gas shales, complete characterization of organic-rich shale samples still poses a big challenge. Here, we have characterized mass transfer and sorption in shale at different length scales using Helium (He) and Argon (Ar) as probe gases. Thermogravimetric analysis (TGA) with a shale cube of ~1 cm 3 in size and gas expansion experiments with a full-diameter core (3.5” in diameter) were used to measure sorption kinetics/isotherms and mass transfer, respectively. Both samples are from the same depth/location in the Marcellus shale formation. The TGA steady-state technique was initially used to generate excess sorption isotherms for Ar, while dynamic TGA experiments were used to study its sorption kinetics. The TGA experiments demonstrate that Ar, which has a similar sorption potential as Methane, but is generally assumed to be inert, adsorbs onto the surfaces of the mesoporous and microporous regions of the shale samples according to a Langmuir-type behavior. Helium expansion experiments, on the full-diameter core, were used to measure the overall porosity, on the basis that He is a non-sorbing and inert gas as compared to Ar. The He expansion experiments, furthermore, allow us to delineate the mass transfer of gas across the inherent hierarchy of pore sizes, including macropores (macro- and microcracks), mesopores and micropores. Similar expansion experiments were also performed with Ar to study the combined impact of mass transfer and sorption. A triple-porosity model (TPM) was utilized to interpret the He expansion experiments with the shale core and to extract (estimate) relevant transport parameters. We report and compare here the diffusivities and permeabilities of the whole core for both He and Ar, as calculated from the modeling and fitting of the experimental data. On the premise that the shale cube is representative of the matrix region of the core, the Ar sorption kinetics from the cube experiments were subsequently combined with the transport parameters extracted from the He experiments to predict the behavior of the Ar expansion test with the full-diameter core. An excellent agreement is observed between the model predictions and the experimental data. The experimental observations and their interpretation indicate that one must be cautious when using Ar to estimate the true porosity and permeability of shales. In addition, we demonstrate that He and Ar probe gases, when used in tandem, can be employed effectively as a tool to characterize shales in terms of mass transfer and sorption dynamics across scales.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2022

Dynamics of the gold–silicon eutectic reaction studied at limited length scales using in situ $\mathrm{TEM}$ and $\mathrm{STEM}$

We report the dynamics of the gold–silicon eutectic reaction in limited dimensions were studied using in situ transmission electron microscopy and scanning transmission electron microscopy heating experiments. The phase transformation, viewed in both plan-view and cross-section of the film, occurs through a complex combination of dislocation and grain boundary motion and diffusion of silicon along gold grain boundaries, which results in a dramatic change in the microstructure of the film. The conversion observed in cross-section shows that the eutectic mixture forms at the Au–Si interface and proceeds into the Au film at a discontinuous growth rate. This complex process can lead to a variety of microstructures depending on sample geometry, heating temperature, and the ratio of gold to silicon which was found to have the largest impact on the eutectic microstructure. The eutectic morphology varied from dendrites to hollow rectangular structures to Au–Si eutectic agglomerates with increasing silicon to gold ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An optimization-based approach to parameter learning for fractional type nonlocal models

Nonlocal operators of fractional type are a popular modeling choice for applications that do not adhere to classical diffusive behavior; however, one major challenge in nonlocal simulations is the selection of model parameters. In this study we propose an optimization-based approach to parameter identification for fractional models with an optional truncation radius. We formulate the inference problem as an optimal control problem where the objective is to minimize the discrepancy between observed data and an approximate solution of the model, and the control variables are the fractional order and the truncation length. For the numerical solution of the minimization problem we propose a gradient-based approach, where we enhance the numerical performance by an approximation of the bilinear form of the state equation and its derivative with respect to the fractional order. Several numerical tests in one and two dimensions illustrate the theoretical results and show the robustness and applicability of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

An optimization-based approach to parameter learning for fractional type nonlocal models

Nonlocal operators of fractional type are a popular modeling choice for applications that do not adhere to classical diffusive behavior; however, one major challenge in nonlocal simulations is the selection of model parameters. In this work we propose an optimization-based approach to parameter identification for fractional models with an optional truncation radius. We formulate the inference problem as an optimal control problem where the objective is to minimize the discrepancy between observed data and an approximate solution of the model, and the control variables are the fractional order and the truncation length. For the numerical solution of the minimization problem we propose a gradient-based approach, where we enhance the numerical performance by an approximation of the bilinear form of the state equation and its derivative with respect to the fractional order. Several numerical tests in one and two dimensions illustrate the theoretical results and show the robustness and applicability of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Effective Dielectric Passivation Scheme in Area-Selective Front/Back Poly-Si/SiOx Passivating Contact Solar Cells

Despite the high efficiencies reached by heavily doped poly-Si/SiO x passivating contact solar cells, challenges like the high front parasitic absorption still limit their performance. Previously, we showed a wet etching technique using self-aligned metal grids to remove the front poly-Si in the non-metallized region. Here, we focus on the effective dielectric passivation on this tunneling oxide/n + in-diffused region. The effect of poly-Si thickness was studied to balance between the passivation quality and the current gain. We then compared various dielectric passivation schemes using SiN x , Al 2 O 3 , and stacks thereof via injection-level dependent lifetime and the transfer length method. We demonstrate a SiN x /Al 2 O 3 stack yielded the best passivation performance within device process limitation and obtained an improved front/back poly-Si/SiO x passivating contact device, with a short circuit current density of 41.8 mA/cm 2 and an efficiency of 21.8%.

anisotropic wet etching↗
NASA NTRS1990

Characteristics of the Martian atmosphere surface layer

Elements of various terrestrial boundary layer models are extended to Mars in order to estimate sensible heat, latent heat, and momentum fluxes within the Martian atmospheric surface ('constant flux') layer. The atmospheric surface layer consists of an interfacial sublayer immediately adjacent to the ground and an overlying fully turbulent surface sublayer where wind-shear production of turbulence dominates buoyancy production. Within the interfacial sublayer, sensible and latent heat are transported by non-steady molecular diffusion into small-scale eddies which intermittently burst through this zone. Both the thickness of the interfacial sublayer and the characteristics of the turbulent eddies penetrating through it depend on whether airflow is aerodynamically smooth or aerodynamically rough, as determined by the Roughness Reynold's number. Within the overlying surface sublayer, similarity theory can be used to express the mean vertical windspeed, temperature, and water vapor profiles in terms of a single parameter, the Monin-Obukhov stability parameter. To estimate the molecular viscosity and thermal conductivity of a CO2-H2O gas mixture under Martian conditions, parameterizations were developed using data from the TPRC Data Series and the first-order Chapman-Cowling expressions; the required collision integrals were approximated using the Lenard-Jones potential. Parameterizations for specific heat and binary diffusivity were also determined. The Brutsart model for sensible and latent heat transport within the interfacial sublayer for both aerodynamically smooth and rough airflow was experimentally tested under similar conditions, validating its application to Martian conditions. For the surface sublayer, the definition of the Monin-Obukhov length was modified to properly account for the buoyancy forces arising from water vapor gradients in the Martian atmospheric boundary layer. It was found that under most Martian conditions, the interfacial and surface sublayers offer roughly comparable resistance to sensible heat and water vapor transport and are thus both important in determining the associated fluxes.

Clow, G. D.↗
NASA NTRS2019

The Solar Clock

The Sun is powered by a very stable source of fusion energy in its core that radiates that energy outward in a constant flow. Yet it has a cycle of magnetic dynamo activity whose strength and duration are variable. This variability, which affects the Earth's ‘space climate', points to temporal changes in the convective and diffusive transport of magnetic flux above the tachocline, where the flux is generated. The longest record we have of this variability is the time series of Sunspot Numbers (SSN). This record suggests that the interior of the Sun follows a clocklike magnetic flux production cycle with a length of close to 11.05 yr. The variations in sunspot cycle duration, as well as the sunspot number rise and fall times, their hemispheric asymmetries, and the maximum sunspot numbers of the individual cycles, are likely produced in the process of the magnetic flux transport. Helioseismology continues to shed more light on the convection zone variabilities, including the ‘torsional oscillations' that seem to have a special connection to the emerging strong magnetic fluxes that produce the sunspots. These new observations may eventually lead to an explanation for the surprisingly good correlation between the rate of sunspot appearance and the maximum sunspot number, and to a better understanding of the relationship between the solar dynamo and the sunspot number cycle. Better understanding of the polar regions awaits long-term monitoring with a polar solar mission. Better predictions of nearterm space weather could be obtained from a permanent L5 monitor.

C T Russell↗
DOE OSTI2021

Alpha-decay induced shortening of fission tracks simulated by in situ ion irradiation

The diffusion of defects (e.g., vacancies and interstitials) and elements used for dating (e.g., He and Pb) in a mineral structure is a thermal process: This is the primary assumption used to determine the age and thermal history of minerals. For instance, thermal history reconstruction, through the number and length distribution of tracks produced by spontaneous fission of 238 U, is obtained by assuming a thermal event to be the only energy source for shortening of fission tracks. Here, we report a new, non-thermal energy source that induces additional shortening of fission tracks by the irradiation of alpha-recoils from the alpha-decay of 238 U and 232 Th. We simulate alpha-decay induced track-shortening by combining ion accelerator irradiations with transmission electron microscopy. This allows for the first observation of track-shrinkage during in situ ion irradiation. We show that rather than alpha-particles, alpha-recoils induce a significant shortening of fission tracks by nuclear-collisions. The shortening of track-length can be quantified as a function of alpha-decay event dose. However, apatite is less sensitive than zircon to this non-thermal process. Furthermore, the findings exemplify the interactions among different types of self-irradiation from alpha-particles, alpha-recoils and fission-fragment nuclei in single mineral grains and have important implications for the use of zircon and apatite for radiometric dating and thermochronology.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1976

Particle and flow field measurements by laser holography

Holograms make transmission recordings of aerodynamic events which are real-illuminated with ground-glass light diffusers and with no requirements for precision. The three-dimensional interferograms can be recorded by stored-beam, double-exposure, and double-plate techniques. Weak traveling shock waves, generated by rotating blade rows of an aircraft fan compressor, can be visualized by rapid double-exposure holograms recorded with a ruby laser. The same laser technique can also determine flow velocities from holograms of small flow-entrained particles. Particles larger than one-quarter millimeter are recorded under rear diffuse illumination conditions. Smaller particles can be recorded by their own forward scattering of laser light through the sensitivity of the holographic process for weak signals. Since the holographic apparatus can be path-matched, both particle and flow interferograms can be recorded with lasers of short coherence length.

Wuerker, R. F.↗
NASA NTRS1983

Constant-output atomizer

A constant-output atomizer includes a body which has a generally frustoconical expansion nozzle for producing an air jet when a supply of pressurized air is connected to the nozzle upstream of the throat of the nozzle. A liquid feed line supplies liquid to be atomized by the air jet, and the body includes a groove which opens into the diffuser section of the nozzle downstream of the throat for conducting liquid from the feed line to the nozzle. The groove which extends in a direction perpendicular to the axis of the nozzle, and radially with respect to it, has a depth approximately equal to half the axial length of the nozzle. Liquid, conducted by capillary action in the groove to the nozzle, is atomized into a fine mist by the air jet in the nozzle; and the groove eliminates fluctuations in spray order.

Dea, J. Y.↗
NASA NTRS1991

The computation of standard solar models

Procedures for calculating standard solar models with the usual simplifying approximations of spherical symmetry, no mixing except in the surface convection zone, no mass loss or gain during the solar lifetime, and no separation of elements by diffusion are described. The standard network of nuclear reactions among the light elements is discussed including rates, energy production and abundance changes. Several of the equation of state and opacity formulations required for the basic equations of mass, momentum and energy conservation are presented. The usual mixing-length convection theory is used for these results. Numerical procedures for calculating the solar evolution, and current evolution and oscillation frequency results for the present sun by some recent authors are given.

Ulrich, Roger K.↗