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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Reducing dielectric loss and enhancing electrical insulation for multilayer polymer films by nanoconfined ion transport under high poling electric fields

High temperature polar polymers have demonstrated potential for good thermal stability and high dielectric constant at the same time. However, polarization of contaminated impurity ions in polar polymers, even at the ppm level, can significantly increase the dielectric loss at high temperature and low frequencies. One effective strategy to mitigate this problem is to multilayer them with a high temperature nonpolar dielectric polymer to confine impurity ion transport at the nanometer scale. In this study, confined ion transport in high temperature polycarbonate (HTPC)/poly(vinylidene fluoride) (PVDF) multilayer films under high AC electric fields was studied using a direct analytical simulation method. Different from the ion transport under low fields, the ion diffusion model failed to describe the ion transport under high electric fields. An exponential ion distribution profile, which was observed for the DC poling situation, was employed to implement the direct analytical simulation. Confined impurity ion transport under high AC fields was quantitatively understood. As the AC field increased, the mobile ion concentration decreased whereas the diffusion coefficient increased. The decrease of mobile ion concentration was explained by the blockage of impurity ions by the HTPC layers. This knowledge helped in the determination of optimal conditions to polarize impurity ions from the PVDF layers into the HTPC layers. After cooling below the glass transition temperature of HTPC, polarized impurity ions were locked inside the HTPC layers. As a result, increased discharge efficiency and enhanced electrical insulation (i.e., increased dielectric breakdown strength) were achieved for the polarized multilayer films.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Bayesian soft X-ray tomography using non-stationary Gaussian Processes

In this study, a Bayesian based non-stationary Gaussian Process (GP) method for the inference of soft X-ray emissivity distribution along with its associated uncertainties has been developed. For the investigation of equilibrium condition and fast magnetohydrodynamic behaviors in nuclear fusion plasmas, it is of importance to infer, especially in the plasma center, spatially resolved soft X-ray profiles from a limited number of noisy line integral measurements. For this ill-posed inversion problem, Bayesian probability theory can provide a posterior probability distribution over all possible solutions under given model assumptions. Specifically, the use of a non-stationary GP to model the emission allows the model to adapt to the varying length scales of the underlying diffusion process. In contrast to other conventional methods, the prior regularization is realized in a probability form which enhances the capability of uncertainty analysis, in consequence, scientists who concern the reliability of their results will benefit from it. Under the assumption of normally distributed noise, the posterior distribution evaluated at a discrete number of points becomes a multivariate normal distribution whose mean and covariance are analytically available, making inversions and calculation of uncertainty fast. Additionally, the hyper-parameters embedded in the model assumption can be optimized through a Bayesian Occam's Razor formalism and thereby automatically adjust the model complexity. This method is shown to produce convincing reconstructions and good agreements with independently calculated results from the Maximum Entropy and Equilibrium-Based Iterative Tomography Algorithm methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Enhanced photocurrent density in graphene/Si based solar cell (GSSC) by optimizing active layer thickness

Thickness dependent photocurrent density in active layer of graphene/Si based solar cell has been investigated via analytical – simulation study. This report is a preliminary comparison of experimental and analytical investigation of graphene/Si based solar cell. Graphene sheet was interfaced with Si thin film forming heterojunction solar cell that was treated as a device model for photocurrent generator. Such current can be enhanced by optimizing active layer thickness and involving metal oxide as supporting layer to shift photons absorption. In this case there are two type of devices model with and without TiO{sub 2} in which the silicon thickness varied at 20 – 100 nm. All of them have examined and also compared with each other to obtain an optimum value. From this calculation it found that generated currents almost linear with thickness but there are saturated conditions that no more enhancements will be achieved. Furthermore TiO{sub 2} layer is effectively increases photon absorption but reducing device stability, maximum current is fluctuates enough. This may caused by the disturbance of excitons diffusion and resistivity inside each layer. Finally by controlling active layer thickness, it is quite useful to estimate optimization in order to develop the next solar cell devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Temperature Quenching and Fluorescence Depolarization of Carbon Nanodots Obtained via Paraffin Pyrolysis

A temperature effect on fluorescence intensity and polarization of a colloidal system of carbon nanodots in glycerol under linearly polarized pumping conditions is studied. Nanodots are obtained via pyrolysis of paraffin in nanopores of a mesoporous silica. An increase in temperature leads to quenching of nanodots fluorescence, and activation energy of the quenching process is assessed. An experimental relationship between the linear fluorescence polarization and temperature is described by the Levshin–Perrin equation, which takes into account the rotational diffusion of luminescent particles (fluorophores) in a liquid matrix. The size of fluorophores is noticeably smaller than that of carbon nanodots according to the Levshin–Perrin model. A difference between the dimensions of the fluorophore and the nanodot indicates that the small atomic groups responsible for luminescence of the nanodot possess high segmental mobility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Multischeme transport with upwinding for Rattlesnake code

This report conclude our efforts at INL to make Rattlesnake, the MOOSE-based radiation multigroup transport application, fully support the multischeme transport capability. Specifically, it details all five types of interface condition with upwinding method for coupling eight available discretization schemes within Rattlesnake. These discretization schemes include SN (discrete ordinates method), PN (spherical harmonics expansion method) and diffusion for angular discretization, and continuous finite element method (CFEM) and discontinuous finite element method (DFEM) for spatial discretization. The other type of method based on Lagrange multipliers for coupling schemes based on CFEM has been studied in the past. Besides simple test problems, a more realistic application of multischeme transport for TREAT (transient reactor test facility) experiment modeling are presented. Several enhancements are reviewed at the end which could potentially be useful in the future.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1971

Heat transfer and forces on concave surfaces in free molecule flow.

A Monte Carlo modeling technique is described for mathematically simulating free molecular flows over a concave spherical surface and a concave cylindrical surface of finite length. The half-angle of the surfaces may vary from 0 to 90 degrees, and the incident flow may have an arbitrary speed ratio and an arbitrary angle of attack. Partial diffuse reflection and imperfect energy accommodation for molecules colliding with the surfaces are also considered. Results of heat transfer, drag and lift coefficients are presented for a variety of flow conditions. The present Monte Carlo results are shown to be in very good agreement with certain available theoretical solutions.

Fan, C.↗

NASA NTRS1980

Low speed test of the aft inlet designed for a tandem fan V/STOL nacelle

An approximately .25 scale model of a Tandem Fan nacelle designed for a Type A V/STOL aircraft configuration was tested in a 10-by-10 foot wind tunnel. A 12 inch, tip driven, turbofan simulator was used to provide the suction source for the aft fan inlet. The front fan inlet was faired over for this test entry. Model variables consisted of a long aft inlet cowl, a short aft inlet cowl, a shaft simulator, blow-in door passages and diffuser vortex generators. Inlet pressure recovery, distortion, inlet angle of attack separation limits were evaluated at tunnel velocities from 0 to 240 knots, angles of attack from -10 to 40 degrees and inlet flow rates representative of throat Mach numbers of 0.1 to 0.6. High inlet performance and stable operation was verified at all design forward speed and angle of attack conditions. The short aft inlet configuration provided exceptionally high pressure recovery except at the highest combination of angle of attack and forward speed. The flow quality at the fan face was somewhat degraded by the addition of blow-in door passages to the long aft inlet configuration due to the pressure disturbances generated by the flow entering the diffuser through the auxiliary air passages.

Rhoades, W. W.↗

NASA NTRS1983

Analytical Modeling of Operating Characteristics of Premixing-prevaporizing Fuel-air Mixing Passages

A model for predicting the distribution of liquid fuel droplets and fuel vapor in premixing-prevaporizing fuel-air mixing passages of the direct injection type is described. This model consists of three computer programs: a calculation of the two dimensional or axisymmetric air flow field neglecting the effects of fuel; a calculation of the three dimensional fuel droplet trajectories and evaporation rates in a known, moving air flow; and a calculation of fuel vapor diffusing into a moving three dimensional air flow with source terms dependent on the droplet evaporation rates. The air flow calculation can treat compressible swirling flows in arbitrary ducts with arbitrary distributions of temperature and velocity as initial conditions. The fuel droplets are treated as initial conditions. The fuel droplets are treated as individual particle classes each satisfying Newton's law, a heat transfer, and a mass transfer equation. The vapor diffusion calculation treats three dimensional, gas phase, turbulent diffusion processes with the turbulence level determined by the air flow calculations and the source terms determined by the droplet evaporation rates.

Anderson, O. L.↗

NASA NTRS1983

Electrodynamic coupling in magnetically confined X-ray plasmas of astrophysical origin

Explicitly magnetic field-independent relationships that quantitatively connect the thermodynamic state of the confined beta-less-than-one X-ray plasma to the confining magnetic loop characteristics and the stressing velocity at beta greater than about one are presented. The derived relations fall into two categories: (1) diffuse heating resulting from efficient transport of energy throughout the magnetic loop volume, and (2) isolated heating within the electrodynamic dissipation shell. For each of these cases the Joule dissipation, shear viscous dissipation, and compressional dissipation are considered. Each of these models is characterized by three thermodynamic scalings that are parametrized by the magnetic loop properties and by the stressing velocity. Eliminating the magnetic field intermediary from these relations and normalizing the inverse aspect ratio and the magnetic expansion factor with respect to solar conditions results in a single, unique velocity scaling law for each model.

Ionson, J. A.↗

NASA NTRS1993

Simulations of diffusion-reaction equations with implications to turbulent combustion modeling

An enhanced diffusion-reaction reaction system (DRS) is proposed as a statistical model for the evolution of multiple scalars undergoing mixing and reaction in an isotropic turbulence field. The DRS model is close enough to the scalar equations in a reacting flow that other statistical models of turbulent mixing that decouple the velocity field from scalar mixing and reaction (e.g. mapping closure model, assumed-pdf models) cannot distinguish the model equations from the original equations. Numerical simulations of DRS are performed for three scalars evolving from non-premixed initial conditions. A simple one-step reversible reaction is considered. The data from the simulations are used (1) to study the effect of chemical conversion on the evolution of scalar statistics, and (2) to evaluate other models (mapping-closure model, assumed multivariate beta-pdf model).

Girimaji, Sharath S.↗

DOE OSTI2012

Identifying and Understanding Environment-Induced Crack propagation Behavior in Ni-Based Superalloy

The nickel-based superalloy INCONEL 617 is a candidate material for heat exchanger applications in the next-generation nuclear plant (NGNP) system. This project will study the crack propagation process of alloy 617 at temperatures of 650°C-950°C in air under static/cyclic loading conditions. The goal is to identify the environmental and mechanical damage components and to understand in-depth the failure mechanism. Researchers will measure the fatigue crack propagation (FCP) rate (da/dn) under cyclic and hold-time fatigue conditions, and sustained crack growth rates (da/dt) at elevated temperatures. The independent FCP process will be identified and the rate-controlled sustained loading crack process will be correlated with the thermal activation equation to estimate the oxygen thermal activation energy. The FCP-dependent model indicates that if the sustained loading crack growth rate, da/dt, can be correlated with the FCP rate, da/dn, at the full time dependent stage, researchers can confirm stress-accelerated grain-boundary oxygen embrittlement (SAGBOE) as a predominate effect. Following the crack propagation tests, the research team will examine the fracture surface of materials in various cracking stages using a scanning electron microscope (SEM) and an optical microscope. In particular, the microstructure of the crack tip region will be analyzed in depth using high resolution transmission electron microscopy (TEM) and electron energy loss spectrum (EELS) mapping techniques to identify oxygen penetration along the grain boundary and to examine the diffused oxygen distribution profile around the crack tip. The cracked sample will be prepared by focused ion beam nanofabrication technology, allowing researchers to accurately fabricate the TEM samples from the crack tip while minimizing artifacts. Researchers will use these microscopic and spectroscopic results to interpret the crack propagation process, as well as distinguish and understand the environment or SAGBOE damage process under hold-time fatigue and sustained loading conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Extending the radial diffusion model of Falthammar to non-dipole background field

A model for radial diffusion caused by electromagnetic disturbances was published by Falthammar (1965) using a two-parameter model of the disturbance perturbing a background dipole magnetic field. Schulz and Lanzerotti (1974) extended this model by recognizing the two parameter perturbation as the leading (non--dipole) terms of the Mead Williams magnetic field model. They emphasized that the magnetic perturbation in such a model induces an electric ield that can be calculated from the motion of field lines on which the particles are ‘frozen’. Roederer and Zhang (2014) describe how the field lines on which the particles are frozen can be calculated by tracing the unperturbed field lines from the minimum-B location to the ionospheric footpoint, and then tracing the perturbed field (which shares the same ionospheric footpoint due to the frozen -in condition) from the ionospheric footpoint back to a perturbed minimum B location. The instantaneous change n Roederer L*, dL*/dt, can then be computed as the product (dL*/dphi)*(dphi/dt). dL*/Dphi is linearly dependent on the perturbation parameters (to first order) and is obtained by computing the drift across L*-labeled perturbed field lines, while dphi/dt is related to the bounce-averaged gradient-curvature drift velocity. The advantage of assuming a dipole background magnetic field, as in these previous studies, is that the instantaneous dL*/dt can be computed analytically (with some approximations), as can the DLL that results from integrating dL*/dt over time and computing the expected value of (dL*)^2. The approach can also be applied to complex background magnetic field models like T89 or TS04, on top of which the small perturbations are added, but an analytical solution is not possible and so a numerical solution must be implemented. In this talk, I discuss our progress in implementing a numerical solution to the calculation of DL*L* using arbitrary background field models with simple electromagnetic perturbations.

58 GEOSCIENCES↗

DOE OSTI2022

Trajectory design via unsupervised probabilistic learning on optimal manifolds

Abstract This article illustrates the use of unsupervised probabilistic learning techniques for the analysis of planetary reentry trajectories. A three-degree-of-freedom model was employed to generate optimal trajectories that comprise the training datasets. The algorithm first extracts the intrinsic structure in the data via a diffusion map approach. We find that data resides on manifolds of much lower dimensionality compared to the high-dimensional state space that describes each trajectory. Using the diffusion coordinates on the graph of training samples, the probabilistic framework subsequently augments the original data with samples that are statistically consistent with the original set. The augmented samples are then used to construct conditional statistics that are ultimately assembled in a path planning algorithm. In this framework, the controls are determined stage by stage during the flight to adapt to changing mission objectives in real-time.

42 ENGINEERING↗

DOE OSTI2020

Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions

This article reviews recent molecular simulation studies of "collective" properties of aqueous electrolyte solutions, specifically free energies and activity coefficients, solubilities, nucleation rates of crystals, and transport coefficients. These are important fundamental properties for biology and geoscience, but also relevant for many technological applications. Their determination from molecular-scale calculations requires large systems and long sampling times, as well as specialized sampling algorithms. As a result, such properties have not typically been taken into account during optimization of force field parameters; thus, they provide stringent tests for the transferability and range of applicability of proposed molecular models. There has been significant progress on simulation algorithms to enable the determination of these properties with good statistical uncertainties. Comparisons of simulation results to experimental data reveal deficiencies shared by many commonly used models. Moreover, there appear to exist specific tradeoffs within existing modeling frameworks, so that good prediction of some properties is linked to poor prediction for specific other properties. For example, non-polarizable models that utilize full charges on the ions generally fail to predict accurately both activity coefficients and solubilities; the concentration dependence of viscosity and diffusivity for these models is also incorrect. Scaled-charge models improve the dynamic properties and could also perform well for solubilities, but fail in the prediction of nucleation rates. Even models that do well at room temperature for some properties generally fail to capture their experimentally observed temperature dependence. Finally, the main conclusion from the present review is that qualitatively new physics will need to be incorporated in future models of electrolyte solutions to allow description of collective properties for broad ranges of concentrations, temperatures, and solvent conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Chemical heterogeneity and imperfect mixing in the solar nebula

The 'standard' accretion-disk model of the solar nebula is examined together with its basic equations, which are solved for the steady-state case. It is shown that, for this model of the solar nebula, the efficiency of mixing the products of thermochemical processing from small to large disk radii depends not on the magnitude of the eddy diffusivity but only on the ratio k between the eddy diffusivity and the eddy viscosity. In most cases, this ratio k is probably of order of unity or less, implying that most of the solar nebula was not contaminated by the consequences of thermochemical equilibria that were established at 'small' disk radii. It is noted that, while this condition is almost certainly satisfied if the physical process responsible for viscosity is thermal convection or waves, it has uncertain validity during the early phases of disk evolution where accretion-induced shear instabilities may dominate.

Stevenson, David J.↗

NASA NTRS1998

Analysis and Modeling of a Two-Phase Jet Pump of a Thermal Management System for Aerospace Applications

Jet pumps are devices capable of pumping fluids to a higher pressure by inducing the motion of a secondary fluid employing a high speed primary fluid. The main components of a jet pump are a primary nozzle, secondary fluid injectors, a mixing chamber, a throat, and a diffuser. The work described in this paper models the flow of a two-phase primary fluid inducing a secondary liquid (saturated or subcooled) injected into the jet pump mixing chamber. The model is capable of accounting for phase transformations due to compression, expansion, and mixing. The model is also capable of incorporating the effects of the temperature and pressure dependency in the analysis. The approach adopted utilizes an isentropic constant pressure mixing in the mixing chamber and at times employs iterative techniques to determine the flow conditions in the different parts of the jet pump.

Sherif, S.A.↗

NASA NTRS1977

Comparisons among second-order, fourth-order, and pseudospectral advection techniques in a mesoscale numerical model

The reported investigation is concerned with mesoscale squall-line simulation utilizing numerical techniques. Particular attention is given to fourth-order results and their implications for the dynamical evolution of mesoscale squall-line systems which contain severe local storms. An adiabatic inviscid set of prognostic equations is utilized in a z coordinate system for the fundamental experiment. The fourth-order advection is employed for all time-dependent equations. The Euler-backward time marching scheme is utilized with a 60 second time step. The horizontal mesh length is 42 km. Horizontal diffusion is accomplished by utilizing a smoother-desmoother. Lateral boundary conditions are designed to reduce the development of strong gradients in dependent variables near the boundaries by bringing interior values from the grid to the boundaries.

Kaplan, M.↗

DOE OSTI2017

Flow, Transport, and Reaction in Porous Media: Percolation Scaling, Critical‐Path Analysis, and Effective Medium Approximation

Abstract We describe the most important developments in the application of three theoretical tools to modeling of the morphology of porous media and flow and transport processes in them. One tool is percolation theory. Although it was over 40 years ago that the possibility of using percolation theory to describe flow and transport processes in porous media was first raised, new models and concepts, as well as new variants of the original percolation model are still being developed for various applications to flow phenomena in porous media. The other two approaches, closely related to percolation theory, are the critical‐path analysis, which is applicable when porous media are highly heterogeneous, and the effective medium approximation— poor man's percolation —that provide a simple and, under certain conditions, quantitatively correct description of transport in porous media in which percolation‐type disorder is relevant. Applications to topics in geosciences include predictions of the hydraulic conductivity and air permeability, solute and gas diffusion that are particularly important in ecohydrological applications and land‐surface interactions, and multiphase flow in porous media, as well as non‐Gaussian solute transport, and flow morphologies associated with imbibition into unsaturated fractures. We describe new applications of percolation theory of solute transport to chemical weathering and soil formation, geomorphology, and elemental cycling through the terrestrial Earth surface. Wherever quantitatively accurate predictions of such quantities are relevant, so are the techniques presented here. Whenever possible, the theoretical predictions are compared with the relevant experimental data. In practically all the cases, the agreement between the theoretical predictions and the data is excellent. Also discussed are possible future directions in the application of such concepts to many other phenomena in geosciences.

Hunt, Allen G.↗