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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Multidimensional Cyclic Voltammetry Simulations of Pseudocapacitive Electrodes with a Conducting Nanorod Scaffold

This paper aims to understand the effect of nanoarchitecture on the performance of pseudocapacitive electrodes consisting of conducting scaffold coated with pseudocapacitive material. To do so, two-dimensional numerical simulations of ordered conducting nanorods coated with a thin film of pseudocapacitive material were performed. The simulations reproduced three-electrode cyclic voltammetry measurements based on a continuum model derived from first principles. Two empirical approaches commonly used experimentally to characterize the contributions of surface-controlled and diffusion-controlled charge storage mechanisms to the total current density with respect to scan rate were theoretically validated for the first time. Moreover, the areal capacitive capacitance, attributed to EDL formation, remained constant and independent of electrode dimensions, at low scan rates. However, at high scan rates, it decreased with decreasing conducting nanorod radius and increasing pseudocapacitive layer thickness due to resistive losses. By contrast, the gravimetric faradaic capacitance, due to reversible faradaic reactions, decreased continuously with increasing scan rate and pseudocapacitive layer thickness but was independent of conducting nanorod radius. Note that the total gravimetric capacitance predicted numerically featured values comparable to experimental measurements. Finally, an optimum pseudocapacitive layer thickness that maximizes total areal capacitance was identified as a function of scan rate and confirmed by scaling analysis.

42 ENGINEERING↗
DOE OSTI2015

Solutal separation in a binary nanofluid due to thermodiffusion

Transport phenomena in porous media have received considerable attention due to an increasing interest in geothermal processes, chemical catalytic reactors, waste storage (especially geological or ocean storage of carbon dioxide), etc. Among others, oil industry has shown an increasing interest in studying diffusion phenomenon. Nanofluid is a term used to describe the suspension of low concentration of metallic and non-metallic nanoparticles in a base fluid. The size of a nanoparticle ranges from 10 to 100nm, and the conventional fluids used are water, ethylene glycol (C{sub 2}H{sub 6}O{sub 2}) or engine oil. Various studies have proven that nanoparticles improve the heat transfer of a base fluid. However, using various nanofluids it has been shown that the results could vary depending on different initial concentrations. The main objective of this paper is to study the diffusion and the thermodiffusion effect in a nanofluid for different fluid/porous media configurations. In this configuration, a liquid layer surrounds a porous layer. The full Brinkman equation coupled with the heat and mass transfer equations have been solved numerically for the porous layer using the finite element technique. The full Navier stokes equation coupled with heat and mass transfer equations have been solved for the liquid layer using the finite element method. A constraint between the liquid and porous layer has been applied to ensure heat flow and mass transfer continuity is maintained. A square cavity filled with hydrocarbon nanofluid of a mixture of fullerene-toluene with varying concentration of fullerene has been subject to different heating conditions. The entire cavity has been considered to be fully wetted with nanofluid. Results have confirmed that in the presence of a nanofluid a heat transfer enhancement is present up to certain initial concentration of the fullerene. The heat convection coefficient has been found to be 16% higher when a nanofluid is used as the working fluid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Discontinuous diffusion synthetic acceleration for S{sub n} transport on 2D arbitrary polygonal meshes

In this paper, a Diffusion Synthetic Acceleration (DSA) technique applied to the S{sub n} radiation transport equation is developed using Piece-Wise Linear Discontinuous (PWLD) finite elements on arbitrary polygonal grids. The discretization of the DSA equations employs an Interior Penalty technique, as is classically done for the stabilization of the diffusion equation using discontinuous finite element approximations. The penalty method yields a system of linear equations that is Symmetric Positive Definite (SPD). Thus, solution techniques such as Preconditioned Conjugate Gradient (PCG) can be effectively employed. Algebraic MultiGrid (AMG) and Symmetric Gauss–Seidel (SGS) are employed as conjugate gradient preconditioners for the DSA system. AMG is shown to be significantly more efficient than SGS. Fourier analyses are carried out and we show that this discontinuous finite element DSA scheme is always stable and effective at reducing the spectral radius for iterative transport solves, even for grids with high-aspect ratio cells. Numerical results are presented for different grid types: quadrilateral, hexagonal, and polygonal grids as well as grids with local mesh adaptivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2016

A mathematical and numerical framework for the analysis of compressible thermal convection in gases at very high temperatures

The relevance of non-equilibrium phenomena, nonlinear behavior, gravitational effects and fluid compressibility in a wide range of problems related to high-temperature gas-dynamics, especially in thermal, mechanical and nuclear engineering, calls for a concerted approach using the tools of the kinetic theory of gases, statistical physics, quantum mechanics, thermodynamics and mathematical modeling in synergy with advanced numerical strategies for the solution of the Navier–Stokes equations. The reason behind such a need is that in many instances of relevance in this field one witnesses a departure from canonical models and the resulting inadequacy of standard CFD approaches, especially those traditionally used to deal with thermal (buoyancy) convection problems. Starting from microscopic considerations and typical concepts of molecular dynamics, passing through the Boltzmann equation and its known solutions, we show how it is possible to remove past assumptions and elaborate an algorithm capable of targeting the broadest range of applications. Moving beyond the Boussinesq approximation, the Sutherland law and the principle of energy equipartition, the resulting method allows most of the fluid properties (density, viscosity, thermal conductivity, heat capacity and diffusivity, etc.) to be derived in a rational and natural way while keeping empirical contamination to the minimum. Special attention is deserved as well to the well-known pressure issue. With the application of the socalled multiple pressure variables concept and a projection-like numerical approach, difficulties with such a term in the momentum equation are circumvented by allowing the hydrodynamic pressure to decouple from its thermodynamic counterpart. The final result is a flexible and modular framework that on the one hand is able to account for all the molecule (translational, rotational and vibrational) degrees of freedom and their effective excitation, and on the other hand can guarantee adequate interplay between molecular and macroscopic-level entities and processes. Performances are demonstrated by computing some incompressible and compressible benchmark test cases for thermal (gravitational) convection, which are then extended to the high-temperature regime taking advantage of the newly developed features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Investigation of the possibility to use a fine-mesh solver for resolving coupled neutronics and thermal-hydraulics

The development of a fine-mesh coupled neutronic/thermal-hydraulic solver is touched upon in this paper. The reported work investigates the feasibility of using finite volume techniques to discretize a set of conservation equations modeling neutron transport, fluid dynamics, and heat transfer within a single numerical tool. With the long-term objective of developing fine-mesh computing capabilities for a few selected fuel assemblies in a nuclear core, this preliminary study considers an infinite array of a single fuel assembly having a finite height. Thermal-hydraulic conditions close to the ones existing in PWRs are taken as a first test case. The neutronic modeling relies on the diffusion approximation in a multi-energy group formalism, with cross-sections pre-calculated and tabulated at the sub-pin level using a Monte Carlo technique. The thermal-hydraulics is based on the Navier-Stokes equations, complemented by an energy conservation equation. The non-linear coupling terms between the different conservation equations are fully resolved using classical iteration techniques. Early tests demonstrate that the numerical tool provides an unprecedented level of details of the coupled solution estimated within the same numerical tool and thus avoiding any external data transfer, using fully consistent models between the neutronics and the thermal-hydraulics. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Numerical analysis of flows of rarefied gases in long channels with octagonal cross section shapes

Isothermal, pressure driven rarefied gas flows through long channels with octagonal cross section shapes are analyzed computationally. The capillary is between inlet and outlet reservoirs. The cross section is constant along the axial direction. The boundary condition at the solid-gas interface is assumed to be diffuse reflection. Since the channel is long, the gaseous velocity is small compared to the average molecular speed. Consequently, a linearized description can be used. The flow is described by the linearized Bhatnagar-Gross-Krook kinetic model. The solution of the problem is divided into two stages. First, the local flow field is determined by assuming the local pressure gradient. Secondly, the global flow behavior is deduced by the consideration of the conservation of the mass along the axis of the capillary. The kinetic equation is solved by the discrete velocity method on the cross section. Both spatial and velocity spaces are discretized. A body fitted rectangular grid is used for the spatial space. Near the boundary, first-order, while in the interior part of the flow domain, second-order finite-differences are applied to approximate the spatial derivatives. This combination results into an efficient and straightforward numerical treatment. The velocity space is represented by a Gauss-Legendre quadrature. The kinetic equation is solved in an iterative manner. The local dimensionless flow rate is calculated and tabulated for a wide range of the gaseous rarefaction for octagonal cross sections with various geometrical parameters. It exhibits the Knudsen minimum phenomenon. The flow rates in the octagonal channel are compared to those through capillaries with circular and square cross sections. Typical velocity profiles are also shown. The mass flow rate and the distribution of the pressure are determined and presented for global pressure driven flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Collisional transport across the magnetic field in drift-fluid models

Drift ordered fluid models are widely applied in studies of low-frequency turbulence in the edge and scrape-off layer regions of magnetically confined plasmas. Here, we show how collisional transport across the magnetic field is self-consistently incorporated into drift-fluid models without altering the drift-fluid energy integral. We demonstrate that the inclusion of collisional transport in drift-fluid models gives rise to diffusion of particle density, momentum, and pressures in drift-fluid turbulence models and, thereby, obviates the customary use of artificial diffusion in turbulence simulations. We further derive a computationally efficient, two-dimensional model, which can be time integrated for several turbulence de-correlation times using only limited computational resources. The model describes interchange turbulence in a two-dimensional plane perpendicular to the magnetic field located at the outboard midplane of a tokamak. The model domain has two regions modeling open and closed field lines. The model employs a computational expedient model for collisional transport. Numerical simulations show good agreement between the full and the simplified model for collisional transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

On the Ill-Posed Nature of Inverse Problems: An Exactly Solvable Paradigm Inverse Neutron Diffusion Problem Illustrating the Solution's Non-Computability - Paper 48

In general, a physical system and/or the result of an indirect experimental measurement are modeled mathematically in terms of: (a) A system of linear and/or nonlinear equations that relate the system's independent variables and parameters to the system's state (i.e., dependent) variables; (b) Probability distributions, moments thereof, inequality and/or equality constraints that define the range of variations of the system's parameters; (c) One or several quantities, customarily referred to as system responses (or objective functions, or indices of performance), which are computed using the mathematical model. The 'direct problem' solves the 'parameter-to-output' mapping that describes the 'cause-to-effect' relationship in the respective physical process. In practice, the model parameters and/or responses are experimentally measured quantities and are therefore subject to uncertainties. Many measurement problems are 'inverse' to the direct problem in that they seek to determine the properties of the medium (i.e., various cross sections), or the properties of the source, and/or the size of the medium on its boundaries from measurements of quantities that depend on the neutron flux (or from direct measurements of the neutron flux). In general, two problems are called inverses of one another if the formulation of each involves all or part of the solution of the other. Some authors further group such inverse problems into 'invasive', when the interior flux is accessible for measurements as opposed to 'non-invasive', in which only fluxes on the boundary of (or exterior to) the medium can be measured. Examples of inverse radiative transfer problems have been reviewed by McCormick, while examples of inverse source problems for neutron transport have been provided by Sanchez and McCormick. More recently, Bledsoe et al., have presented two methods (the Levenberg-Marquard, and 'differential evolution method') for addressing numerically inverse transport problems. However, although these works (as well as other works cited therein) mentioned the detrimental effects of 'small perturbations in the input data', none of the works published thus far on inverse problems for particle transport or diffusion actually showed explicitly the effects that uncertainties in the measured responses (e.g., detector measurements) would actually have on the 'inverse' deduction (from such measurements) of the underlying medium's properties, sources, etc. This work highlights explicitly the nature of the difficulties encountered in so-called 'inverse problems' by presenting a paradigm inverse neutron diffusion problem admitting an exact solution, in which the 'inverse problem' is to determine the medium's diffusion coefficient from flux measurements. It will be shown explicitly (analytically) that this is not possible to achieve in a unique manner, even in the absence of measurement uncertainties, unless additional error-free information is provided about the quantity to be determined (in this case, the medium's diffusion coefficient). It if further shown that, even if this additional error-free information about the diffusion coefficient to be determined is available, the unavoidable experimental measurements errors, albeit it vanishingly small, in the measured flux render the 'exact solution' useless for computational purposes, since the exact solution turns out to be a divergent series. As discussed in this paper's ENDNOTES section, the paradigm problem presented in this work also underscores the need for 'regularization', which is a qualifier indicating that the inverse problem is to be solved in some approximate manner. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2013

Higher-order compositional modeling of three-phase flow in 3D fractured porous media based on cross-flow equilibrium

Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a compositional numerical simulator for three-phase flow in fractured media has not appeared in the literature, to the best of our knowledge. In this work, we present a three-phase fully compositional simulator for fractured media, based on higher-order finite element methods. To achieve computational efficiency, we invoke the cross-flow equilibrium (CFE) concept between discrete fractures and a small neighborhood in the matrix blocks. We adopt the mixed hybrid finite element (MHFE) method to approximate convective Darcy fluxes and the pressure equation. This approach is the most natural choice for flow in fractured media. The mass balance equations are discretized by the discontinuous Galerkin (DG) method, which is perhaps the most efficient approach to capture physical discontinuities in phase properties at the matrix-fracture interfaces and at phase boundaries. In this work, we account for gravity and Fickian diffusion. The modeling of capillary effects is discussed in a separate paper. We present the mathematical framework, using the implicit-pressure-explicit-composition (IMPEC) scheme, which facilitates rigorous thermodynamic stability analyses and the computation of phase behavior effects to account for transfer of species between the phases. A deceptively simple CFL condition is implemented to improve numerical stability and accuracy. We provide six numerical examples at both small and larger scales and in two and three dimensions, to demonstrate powerful features of the formulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A First-Passage Kinetic Monte Carlo method for reaction–drift–diffusion processes

Stochastic reaction–diffusion models are now a popular tool for studying physical systems in which both the explicit diffusion of molecules and noise in the chemical reaction process play important roles. The Smoluchowski diffusion-limited reaction model (SDLR) is one of several that have been used to study biological systems. Exact realizations of the underlying stochastic processes described by the SDLR model can be generated by the recently proposed First-Passage Kinetic Monte Carlo (FPKMC) method. This exactness relies on sampling analytical solutions to one and two-body diffusion equations in simplified protective domains. In this work we extend the FPKMC to allow for drift arising from fixed, background potentials. As the corresponding Fokker–Planck equations that describe the motion of each molecule can no longer be solved analytically, we develop a hybrid method that discretizes the protective domains. The discretization is chosen so that the drift–diffusion of each molecule within its protective domain is approximated by a continuous-time random walk on a lattice. New lattices are defined dynamically as the protective domains are updated, hence we will refer to our method as Dynamic Lattice FPKMC or DL-FPKMC. We focus primarily on the one-dimensional case in this manuscript, and demonstrate the numerical convergence and accuracy of our method in this case for both smooth and discontinuous potentials. We also present applications of our method, which illustrate the impact of drift on reaction kinetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Self-consistent modeling of electrochemical strain microscopy of solid electrolytes

Electrochemical strain microscopy (ESM) employs a strong electromechanical coupling in solid ionic conductors to map ionic transport and electrochemical processes with nanometer-scale spatial resolution. To elucidate the mechanisms of the ESM image formation, we performed self-consistent numerical modeling of the electromechanical response in solid electrolytes under the probe tip in a linear, small-signal regime using the Boltzmann–Planck–Nernst–Einstein theory and Vegard's law while taking account of the electromigration and diffusion. We identified the characteristic time scales involved in the formation of the ESM response and found that the dynamics of the charge carriers in the tip-electrolyte system with blocking interfaces can be described as charging of the diffuse layer at the tip-electrolyte interface through the tip contact spreading resistance. At the high frequencies used in the detection regime, the distribution of the charge carriers under the tip is governed by evanescent concentration waves generated at the tip-electrolyte interface. The ion drift length in the electric field produced by the tip determines the ESM response at high frequencies, which follows a 1/f asymptotic law. The electronic conductivity, as well as the electron transport through the electrode-electrolyte interface, do not have a significant effect on the ESM signal in the detection regime. The results indicate, however, that for typical solid electrolytes at room temperature, the ESM response originates at and contains information about the very surface layer of a sample, and the properties of the one-unit-cell-thick surface layer may significantly contribute to the ESM response, implying a high surface sensitivity and a high lateral resolution of the technique. On the other hand, it follows that a rigorous analysis of the ESM signals requires techniques that account for the discrete nature of a solid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Analytical closure to the spatially-filtered Euler equations for shock-dominated flows

To ensure numerical stability in the vicinity of shocks, a variety of methods have been used, including shock-capturing schemes such as weighted essentially non-oscillatory schemes, as well as the addition of artificial diffusivities to the governing equations. Centered finite difference schemes are often avoided near discontinuities due to the tendency for significant oscillations. However, such schemes have desirable conservation properties compared to many shock-capturing schemes. The objective of this work is to derive all necessary viscous/diffusion terms from first principles and then demonstrate the performance of these analytical terms within a centered differencing framework. The physical Euler equations are spatially-filtered with a Gaussian-like filter. Sub-filter scale (SFS) terms arise in the momentum and energy equations. Analytical closure is provided for each of them by leveraging the jump conditions for a shock. No SFS terms are present in the continuity or species equations. Here, this approach is tested for several problems involving shocks in one and two dimensions. Implemented within a centered difference code, the SFS terms perform well for a range of flow conditions without introducing excessive diffusion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Withaferin A disrupts ubiquitin-based NEMO reorganization induced by canonical NF-κB signaling

The NF-κB family of transcription factors regulates numerous cellular processes, including cell proliferation and survival responses. The constitutive activation of NF-κB has also emerged as an important oncogenic driver in many malignancies, such as activated B-cell like diffuse large B cell lymphoma, among others. In this study, we investigated the impact and mechanisms of action of Withaferin A, a naturally produced steroidal lactone, against both signal-inducible as well as constitutive NF-κB activities. We found that Withaferin A is a robust inhibitor of canonical and constitutive NF-κB activities, leading to apoptosis of certain lymphoma lines. In the canonical pathway induced by TNF, Withaferin A did not disrupt RIP1 polyubiquitination or NEMO–IKKβ interaction and was a poor direct IKKβ inhibitor, but prevented the formation of TNF-induced NEMO foci which colocalized with TNF ligand. While GFP-NEMO efficiently formed TNF-induced foci, a GFP-NEMO{sup Y308S} mutant that is defective in binding to polyubiquitin chains did not form foci. Our study reveals that Withaferin A is a novel type of IKK inhibitor which acts by disrupting NEMO reorganization into ubiquitin-based signaling structures in vivo. - Highlights: • Withaferin A, a NF-κB inhibitor, disrupts signaling induced NEMO localization, a novel point of inhibition. • NEMO can be localized to distinct signaling foci after treatment with TNF. • ABC-type DLCBL cells can be sensitized to apoptosis after treatment with Withaferin A.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Transport enhancement and suppression in turbulent magnetic reconnection: A self-consistent turbulence model

Through the enhancement of transport, turbulence is expected to contribute to the fast reconnection. However, the effects of turbulence are not so straightforward. In addition to the enhancement of transport, turbulence under some environment shows effects that suppress the transport. In the presence of turbulent cross helicity, such dynamic balance between the transport enhancement and suppression occurs. As this result of dynamic balance, the region of effective enhanced magnetic diffusivity is confined to a narrow region, leading to the fast reconnection. In order to confirm this idea, a self-consistent turbulence model for the magnetic reconnection is proposed. With the aid of numerical simulations where turbulence effects are incorporated in a consistent manner through the turbulence model, the dynamic balance in the turbulence magnetic reconnection is confirmed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Anodizing of High Electrically Stressed Components

Anodizing creates an aluminum oxide coating that penetrates into the surface as well as builds above the surface of aluminum creating a very hard ceramic-type coating with good dielectric properties. Over time and use, the electrical carrying components (or spools in this case) experience electrical breakdown, yielding undesirable x-ray dosages or failure. The spool is located in the high vacuum region of a rod pinch diode section of an x-ray producing machine. Machine operators have recorded decreases in x-ray dosages over numerous shots using the reusable spool component, and re-anodizing the interior surface of the spool does not provide the expected improvement. A machine operation subject matter expert coated the anodized surface with diffusion pump oil to eliminate electrical breakdown as a temporary fix. It is known that an anodized surface is very porous, and it is because of this porosity that the surface may trap air that becomes a catalyst for electrical breakdown. In this paper we present a solution of mitigating electrical breakdown by oiling. We will also present results of surface anodizing improvements achieved by surface finish preparation and surface sealing. We conclude that oiling the anodized surface and using anodized hot dip sealing processes will have similar results.

Anodizing, sealing, dielectric strength, surface q↗
DOE OSTI2017

Multilevel Sequential Monte Carlo Samplers for Normalizing Constants

This article considers the sequential Monte Carlo (SMC) approximation of ratios of normalizing constants associated to posterior distributions which in principle rely on continuum models. Therefore, the Monte Carlo estimation error and the discrete approximation error must be balanced. A multilevel strategy is utilized to substantially reduce the cost to obtain a given error level in the approximation as compared to standard estimators. Two estimators are considered and relative variance bounds are given. The theoretical results are numerically illustrated for two Bayesian inverse problems arising from elliptic partial differential equations (PDEs). The examples involve the inversion of observations of the solution of (i) a 1-dimensional Poisson equation to infer the diffusion coefficient, and (ii) a 2-dimensional Poisson equation to infer the external forcing.

97 MATHEMATICS AND COMPUTING↗