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DOE OSTI2013

A new viewpoint on the ambipolar diffusion Schottky theory

A modern modification of the Schottky theory is proposed. It enables overcoming some of the difficulties and contradictions of the old theory and extends its capabilities in the analysis of radial distributions of ionized species. This allows us to consider the distributions of positive column plasma in noble gas d.c. discharges within a proper universal framework. The radial distributions of plasma species are basically similar in their nature and are independent of the character and features of plasma reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1980

Analytical and experimental study of mean flow and turbulence characteristics inside the passages of an axial flow inducer

The inviscid and viscid effects existing within the passages of a three bladed axial flow inducer operating at a flow coefficient of 0.065 are investigated. The blade static pressure and blade limiting streamline angle distributions were determined and the three components of mean velocity, turbulence intensities, and turbulence stresses were measured at locations inside the inducer blade passage utilizing a rotating three sensor hotwire probe. Applicable equations were derived for the hotwire data reduction analysis and solved numerically to obtain the appropriate flow parameters. The three dimensional inviscid flow in the inducer was predicted by numerically solving the exact equations of motion, and the three dimensional viscid flow was predicted by incorporating the dominant viscous terms into the exact equations. The analytical results are compared with the experimental measurements and design values where appropriate. Radial velocities are found to be of the same order as axial velocities within the inducer passage, confirming the highly three dimensional characteristic of inducer flow. Total relative velocity distribution indicate a substantial velocity deficiency near the tip at mid-passage which expands significantly as the flow proceeds toward the inducer trailing edge. High turbulence intensities and turbulence stresses are concentrated within this core region. Considerable wake diffusion occurs immediately downstream of the inducer trailing edge to decay this loss core. Evidence of boundary layer interactions, blade blockage effects, radially inward flows, annulus wall effects, and backflows are all found to exist within the long, narrow passages of the inducer.

Gorton, C. A.↗

NASA NTRS1992

The simulated features of heliospheric cosmic-ray modulation with a time-dependent drift model. IV - The role of heliospheric neutral sheet deformation

Previous calculations with a time-dependent drift model revealed the model to be less successful in describing time-dependent modulation during periods of moderate to large solar activity. In this paper, it is argued that a major reason for this is that the previously used wavy heliospheric neutral sheet (HNS) description was based on an idealized HNS not subject to any spatial evolution while propagating radially outward. It is suggested that the deformation and compression of HNS wave peaks will lead to significant increases in the crossfield diffusion across these peaks (short-circuiting). The cosmic rays will effectively experience reduced tilt angles and therefore a reduction in the integrated HNS modulation effect between an observer and the heliospheric boundary. During periods of moderate to large solar activity these HNS deformation processes are progressively more frequent and should lead to a significant reduction in time-dependent modulation as predicted by drift models. Calculations done with radially propagating tilt angles that effectively decrease with radial distance give the expected reduction which improves the general description of modulation from 1987-1988.

Le Roux, J. A.↗

DOE OSTI2022

Experimental validation of the mechanistic scale-up methodology of gas–solid spouted beds using radioactive particle tracking (RPT)

The very high-temperature reactors (VHTRs) are highly ranked among candidates of Generation IV of nuclear reactors due to their high efficiency, safety, the resistance to proliferation, and reliability. The VHTRs are preferentially fueled by Tristructural-isometric (TRISO) coated fuel particles which has fuel kernels of fissile material coated by four coating layers: a porous buffer pyrolysis carbon layer (buffer PyC), an inner dense pyrolysis carbon layer (IPyC), a silicon carbide layer (SiC) and an outer dense pyrolysis carbon layer (OPyC). The heart of the operation and safety of the VHTRs significantly depends on the reliability of the coating layers of TRISO particles to retain metallic and gaseous fission products within the particles. The technique used for coating TRISO particles are gas-solids spouted beds via chemical vapor deposition (CVD). Fabrication of high-quality low-defect TRISO fuel particles fuel at larger scale spouted beds is required to support the commercialization of the VHTRs. In this work, our new developed mechanistic scale-up methodology of gas-solids spouted beds based on matching the radial profile of gas-holdup has been demonstrated and validated using radioactive particle tracking (RPT). Two spouted beds of small and larger scales were used in the study. Three sets of conditions were carried out which include the conditions of the reference case in the large scale, conditions that provide similar gas holdup radial profile to that of the reference case and conditions that provided dissimilar gas holdup radial in the small-scale spouted beds. The results confirm the validation of the scale-up methodology in terms of the dimensionless values of the spout diameter, cumulative probability distribution of the solids particles penetration into the spout, fraction of cycle time in each region of the bed, the radial profiles of the dimensionless values of the root-mean-square particle velocities and solids eddy diffusivity. Finally, the results further advance the knowledge and understanding of the gas-solids spouted beds provide deeper insight into their solids dynamics and presenting important benchmarking data for validating computational fluid dynamics codes and models. At last, procedures are established for the implementation of the new scale-up methodology.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Atomistic Insights into Lithium–Glyme Solvate Ionic Liquids: Effects of Chain Length and Anion Coordination

For this study, mixtures of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in diglyme (G2), triglyme (G3) and tetraglyme (G4) at solvate ionic liquid (SIL) concentrations were investigated using classical molecular dynamics (cMD) simulations with a physically motivated force-field specifically developed for modeling these systems. The structural and dynamical properties of the mixtures were computed and analyzed. Lithium solvation shells, radial distribution functions, and X-ray structure factors were studied across the different SIL systems. Translational diffusion and rotational relaxation times were also evaluated, exhibiting similar trends with increasing glyme chain length. The results are consistent with experimental data and in good agreement with previous computational studies on G3 and G4. These findings validate the accuracy of the force field in modeling glyme systems and its use for describing the [Li(G2) 4/3 ][TFSI] mixture. Additionally, the thermal and electrochemical stability of these electrolytes were systematically examined. The thermal stability appears to be governed by cooperative interactions among glyme molecules, while the electrochemical stability is primarily influenced by Li + -anion interactions, which vary significantly with glyme chain length. Overall, the study sheds light on the crucial role of the anion in these glyme-based SILs and offers valuable insights into Li + -glyme systems at SIL concentrations, highlighting their promise as potential Li-ion battery electrolytes.

anions↗

DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Initial RattleSnake Calculations of the Hot Zero Power BEAVRS

The validation of the Idaho National Laboratory's next generation of reactor physics analysis codes is an essential and ongoing task. The validation process requires a large undertaking and includes detailed, realistic models that can accurately predict the behavior of an operational nuclear reactor. Over the past few years the INL has developed the RattleSnake application and supporting tools on the MOOSE framework to perform these reactor physics calculations. RattleSnake solves the linearized Boltzmann transport equation with a variety of solution meth ods. Various traditional reactor physics benchmarks have already been performed, but a more realistic light water reactor comparison was needed to solidify the status of the code and deter mine its fidelity. The INL team decided to use the Benchmark for Evaluation and Validation of Reactor Simulations, which was made available in early 2013. This benchmark is a one of-a-kind document assembled by the Massachusetts Institute of Technology, which includes two cycles of detailed, measured PWR operational data. The results from this initial study of the hot zero power conditions show the current INL analysis procedure with DRAGON4 cross section preparation and using the low order diffusion solver in RattleSnake for the whole core calculations yield very encouraging results for PWR analysis. The radial assembly power distributions, radial detector measurements and control rod worths were computed with good accuracy. The computation of the isothermal temperature coefficients of reactivity require further study.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Multi-scale model based design of membrane reactor/separator processes for intensified hydrogen production through the water gas shift reaction

This paper aims to first quantify the impact of various diffusion models (Maxwell-Stefan, Wilke, Dusty-Gas) on the predictions of a multi-scale membrane reactor/separator mathematical model, and to then demonstrate this model's use for the design and process intensification of membrane reactor/separator systems for hydrogen production. This multi-scale model captures velocity, temperature and species' concentration profiles along the catalyst pellet's radial direction, and along the reactor's axial direction, by solving the momentum, energy, and species transport equations, accounting for convection, conduction, reaction, and diffusion mechanisms. In the first part of work, the effect of pellet-scale design parameters (mean pore diameter, volumetric porosity, tortuosity factor, etc.) and various species' flux models on the model predictions is studied. In the second part, the study focuses on the comparison, in terms of their process intensification characteristics, of various hydrogen production processes. These include a conventional high-temperature shift reactor (HTSR)/low-temperature shift reactor (LTSR) sequence, a novel HTSR/membrane separator (MS)/LTSR/MS sequence, and a process that involves low-temperature shift membrane reactors-LTSMR in a series.

08 HYDROGEN↗

NASA NTRS1989

The origin of the galactic emission in IRAS data

Using the high resolution IRAS data and the radial distribution of gaseous material and those of the interstellar radiation field (ISRF), a model of the Galactic infrared emission was built. The first step consisted of a separation of the diffuse emission in IRAS data from that of the well-defined strong Galactic sources. A well accepted idea is that IR emission comes from dust heated either by the ISRF and/or by internal cloud heating sources. Thus the IR galactic emission was modelled from radial distributions of gas and ISRF and the following three main hypothesis: (1) the dust-to-gas ration is the same in the whole Galaxy; (2) IR emission is proportional to local dust density; and (3) IR emission is also proportional to the local ISRF. The IR emission as modelled was integrated over each line of sight and compared with observed IRAS data. The results show that the IR diffuse component comes from dust associated with H1 and heated by the general ISRF. For the dust embedded in cold H2 component, the heating source is also the general ISRF while the warm component is explained by dust embedded in molecular clouds and heated by high-mass stars born in the close vicinity of the clouds and by disc population ISRF.

Caux, Emanuel↗

NASA NTRS1985

Shock acceleration of diffuse ions at the earth's bow shock Acceleration efficiency and A/Z enhancement

Observations of particle spectra, intensity, and enhancement of alpha particles over protons at diffuse ion events at the quasi-parallel earth bow shock are compared to a Monte Carlo simulation of diffusive shock acceleration. The simulation includes the back reaction of accelerated particles on the shock structure, particle escape at an upstream free escape boundary, and a low energy per nucleon threshold for thermal leakage of downstream, shock-heated particles into the upstream region. The simulation assumes that the same scattering operator that gives rise to shock acceleration can also describe a viscous shock governed by hydrodynamic turbulence. This implies that accelerated ions can be drawn directly from the thermal solar wind with no separate superthermal seed population. Good agreement between the simulation and observations made during nearly radial magnetic field configurations lends support to thermal leakage of downstream, shock-heated ions as the mode of injection for diffusion ion events.

Ellison, D. C.↗

DOE OSTI2020

The Habitable Zone Planet Finder Reveals a High Mass and Low Obliquity for the Young Neptune K2-25b

Using radial velocity data from the Habitable Zone Planet Finder, we have measured the mass of the Neptune-sized planet K2-25b, as well as the obliquity of its M4.5 dwarf host star in the 600–800 Myr Hyades cluster. This is one of the youngest planetary systems for which both of these quantities have been measured and one of the very few M dwarfs with a measured obliquity. Based on a joint analysis of the radial velocity data, time-series photometry from the K2 mission, and new transit light curves obtained with diffuser-assisted photometry, the planet’s radius and mass are 3.44 ± 0.12 R {sub ⊕} and 24.5{sub −5.2}{sup +5.7}M{sub ⊕}. These properties are compatible with a rocky core enshrouded by a thin hydrogen–helium atmosphere (5% by mass). We measure an orbital eccentricity of e = 0.43 ± 0.05. The sky-projected stellar obliquity is λ = 3° ± 16°, compatible with spin–orbit alignment, in contrast to other “hot Neptunes” that have been studied around older stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

All-Atom Molecular Dynamics Simulations of the Temperature Response of Densely Grafted Polyelectrolyte Brushes

Water acts a “good” solvent for most polyelectrolyte (PE) systems due to its high dielectric strength. Theoretical and experimental studies have highlighted some remarkably unconventional properties of strongly water-swollen PE brushes such as a reduction in brush height with increase in temperature. However, an understanding of the atomistic-scale response of the grafted PE chains as well as the local arrangement and organization of the brush-supported counterions and water molecules to changes in temperature is missing. Here, we conduct an all-atom molecular dynamics (MD) study to probe the influence of temperature on the “microstructure” of densely grafted, fully ionized polyacrylic acid (PAA) brushes. The atomistic insights obtained from our study shed light on prior experimental observations and elucidate the key role played by changes in hydrogen bonding network in dictating the hydrophilicity of the brushes. In addition to the temperature-mediated reduction in height of the PE brush layer, we study the influence of temperature on several properties of the brush-supported water molecules such as the number distribution and kinetics of water-water and water-PE hydrogen bonds (HBs), mass density, orientational tetrahedral order parameter, and the activation energy associated with the self-diffusion of water. The effect of temperature on the properties of the brush-trapped counterions is also quantified via changes in their solvation structure, counterion-water radial distribution function (RDF), and the translational mobility. Our findings unravel several hitherto unknown phenomena such as the enhanced propensity for attaining PE brush-induced “water-in-salt”-like scenarios at elevated temperatures, and an increase in the activation energy for the self-diffusion of water with increase in the degree of PE brush-induced nanoconfinement (from ‘bulk water’ to ‘sparsely grafted PE brushes’ to ‘densely grafted PE brushes’). Further, we anticipate that this work will be helpful in improving our predictive capabilities of the temperature response of water-swollen PE brushes, which would be instrumental for better design of several PE brush systems used in a multitude of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

Modulation of low-energy cosmic rays

The relation between the diffusion coefficient of cosmic rays in the solar wind and the power spectrum of interplanetary magnetic field fluctuations, established in recent theories, is tested directly for low energy protons (below 80 MeV). In addition, an attempt is made to determine whether the particles are scattered by magnetic field discontinuities or by fluctuations between discontinuities. Predictions of a perturbation solution of the Fokker-Planck equation are compared with observations of the cosmic ray radial gradient. It is found that at energies between 40 and 80 MeV, galactic cosmic ray protons respond to changes in the predicted diffusion coefficients (i.e., the relationship under consideration holds at these low energies). The relation between changes in the proton flux and modulation parameters is best when the contribution of discontinuities is subtracted, which means that scattering is caused by fluctuations between discontinuities. There appears to be no distinct relation between changes in the modulation parameters and changes in the intensity of 20 to 40 MeV protons.

Sari, J. W.↗

DOE OSTI2012

Radiation Hydrodynamics Test Problems with Linear Velocity Profiles

As an extension of the works of Coggeshall and Ramsey, a class of analytic solutions to the radiation hydrodynamics equations is derived for code verification purposes. These solutions are valid under assumptions including diffusive radiation transport, a polytropic gas equation of state, constant conductivity, separable flow velocity proportional to the curvilinear radial coordinate, and divergence-free heat flux. In accordance with these assumptions, the derived solution class is mathematically invariant with respect to the presence of radiative heat conduction, and thus represents a solution to the compressible flow (Euler) equations with or without conduction terms included. With this solution class, a quantitative code verification study (using spatial convergence rates) is performed for the cell-centered, finite volume, Eulerian compressible flow code xRAGE developed at Los Alamos National Laboratory. Simulation results show near second order spatial convergence in all physical variables when using the hydrodynamics solver only, consistent with that solver's underlying order of accuracy. However, contrary to the mathematical properties of the solution class, when heat conduction algorithms are enabled the calculation does not converge to the analytic solution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Transport-reaction model for defect and carrier behavior within displacement cascades in gallium arsenide

A model is presented for recombination of charge carriers at displacement damage in gallium arsenide, which includes clustering of the defects in atomic displacement cascades produced by neutron or ion irradiation. The carrier recombination model is based on an atomistic description of capture and emission of carriers by the defects with time evolution resulting from the migration and reaction of the defects. The physics and equations on which the model is based are presented, along with details of the numerical methods used for their solution. The model uses a continuum description of diffusion, field-drift and reaction of carriers and defects within a representative spherically symmetric cluster. The initial radial defect profiles within the cluster were chosen through pair-correlation-function analysis of the spatial distribution of defects obtained from the binary-collision code MARLOWE, using recoil energies for fission neutrons. Charging of the defects can produce high electric fields within the cluster which may influence transport and reaction of carriers and defects, and which may enhance carrier recombination through band-to-trap tunneling. Properties of the defects are discussed and values for their parameters are given, many of which were obtained from density functional theory. The model provides a basis for predicting the transient response of III-V heterojunction bipolar transistors to pulsed neutron irradiation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1978

Experimental clean combustor program: Phase 3: Turbulence measurement addendum

Airflow turbulence parameters were measured in the high pressure, high temperature flow stream leaving the compressor of an operating gas turbine engine. A water cooled hot film turbulence probe was used to determine the turbulence intensity and length scale in the compressor exit flow stream of the CF6-50 engine. Data were obtained only at idle operating conditions. At engine power levels above idle conditions, durability problems and erratic data readings were encountered with the turbulence measurement probes. Turbulence measurements were made at three radial immersions at a point 15.5 cm downstream of the compressor outlet guide vanes in the compressor exit diffuser. The passage height at this point is 5.54 cm. Data reduction was accomplished with a time-data fast Fourier transform (FFT) system. This system finds the power spectral density distribution (PSD) of a large number of data samples using a direct Fourier transform algorithm and finds the autocorrelation parameter for these data by doing an FFT analysis of the PSD curves for a series of time delay intervals.

Taylor, J. R.↗

NASA NTRS1986

The global evolution of the primordial solar nebula

Complete radial, time-dependent calculations of the structure and evolution of the primordial solar nebula during the viscous diffusion stage are presented. The viscous stress is derived from analytic one-zone models of the vertical nebular structure based on detailed grain opacities. Comparisons with full numerical integrations indicate that the effective viscous alpha parameter is about 0.01. The evolution time of a minimum mass nebula is one-million yr or less. The flow pattern of fluid elements in the disk is examined and the implications the results have on the theory of the formation of the solar system are discussed.

Ruden, S. P.↗

NASA NTRS1989

Effect of the theta-alpha-Al2O3 transformation on the oxidation behavior of beta-NiAl+Zr

Isothermal oxidation of NiAl+Zr has been performed over the temperature range of 800-1200 C and studied by TGA, XRD, and SEM. A discontinuous decrease in growth rate of two orders of magnitude was observed at 1000 C due to the formation of alpha-Al2O3 from theta-Al2O3. This transformation also resulted in a dramatic change in the surface morphology of the scales, as a whisker topography was changed into a weblike network of oxide ridges and radial transformation cracks. It is believed that the ridges are evidence for a short-circuit outward aluminum diffusion growth mechanism that has been documented in a number of O-18 tracer studies.

Rybicki, George C.↗