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At least 163 records · Page 9

Computational design of microarchitected porous electrodes for redox flow batteries

Porous electrodes are used as the core reactive component across electrochemical technologies. In flowing systems, controlling the fluid distribution, species transport, and reactive environment is critical to attaining high performance. However, conventional electrode materials like felts and papers provide few opportunities for precise engineering of the electrode and its microstructure. To address these limitations, architected electrodes composed of unit cells with spatially varying geometry determined via computational optimization are proposed. Resolved simulation is employed to develop a homogenized description of the constituent unit cells. These effective properties serve as inputs to a continuum model for the electrode when used in the negative half-cell of a vanadium redox flow battery. Porosity distributions minimizing power loss are then determined via computational design optimization to generate architected porosity electrodes. The architected electrodes are compared to bulk, uniform porosity electrodes and found to lead to increased power efficiency across operating flow rates and currents. The design methodology is further used to generate a scaled-up electrode with comparable power efficiency to the bench-scale systems. Finally, the variable porosity architecture and computational design methodology presented here thus offers a novel pathway for automatically generating spatially engineered electrode structures with improved power performance.

25 ENERGY STORAGE↗

Integrated modeling methodology for ash agglomeration in poly-disperse fluidized beds using particle population framework

This article discusses a unique agglomeration modeling methodology developed based on binary collisions to combine the effects of heterogeneity in ash chemistry and granular physics. A simple population balance is defined to find changes in the particle size distribution (PSD) of a fluidized bed. Thermodynamic equilibrium calculations and a computational fluid dynamics (CFD) code, are used to obtain hydrodynamic parameters. A method to calculate and use a distribution of collision frequencies in fluidized beds, corresponding to a poly-disperse particle size distribution, was developed in order to incorporate the particle level heterogeneities. A distribution of collision frequencies obtained for poly-dispersed particles showed a three orders of magnitude higher collision frequency amongst the smaller particles than the coarser ones, at the initiation of agglomeration. Ash agglomeration occurred when the slag amount (binder) was less than 10 wt% at temperatures <850 °C for Pittsburgh No. 8 coal.

42 ENGINEERING↗

Finite-element solutions for geothermal systems

Vector potential and scalar potential are used to formulate the governing equations for a single-component and single-phase geothermal system. By assuming an initial temperature field, the fluid velocity can be determined which, in turn, is used to calculate the convective heat transfer. The energy equation is then solved by considering convected heat as a distributed source. Using the resulting temperature to compute new source terms, the final results are obtained by iterations of the procedure. Finite-element methods are proposed for modeling of realistic geothermal systems; the advantages of such methods are discussed. The developed methodology is then applied to a sample problem. Favorable agreement is obtained by comparisons with a previous study.

Chen, J. C.↗

Control/structure interaction design methodology

The Control Structure Interaction Program is a technology development program for spacecraft that exhibit interactions between the control system and structural dynamics. The program objectives include development and verification of new design concepts (such as active structure) and new tools (such as a combined structure and control optimization algorithm) and their verification in ground and possibly flight test. The new CSI design methodology is centered around interdisciplinary engineers using new tools that closely integrate structures and controls. Verification is an important CSI theme and analysts will be closely integrated to the CSI Test Bed laboratory. Components, concepts, tools and algorithms will be developed and tested in the lab and in future Shuttle-based flight experiments. The design methodology is summarized in block diagrams depicting the evolution of a spacecraft design and descriptions of analytical capabilities used in the process. The multiyear JPL CSI implementation plan is described along with the essentials of several new tools. A distributed network of computation servers and workstations was designed that will provide a state-of-the-art development base for the CSI technologies.

Briggs, Hugh C.↗

Domain decomposition for aerodynamic and aeroacoustic analyses, and optimization

The overarching theme was the domain decomposition, which intended to improve the numerical solution technique for the partial differential equations at hand; in the present study, those that governed either the fluid flow, or the aeroacoustic wave propagation, or the sensitivity analysis for a gradient-based optimization. The role of the domain decomposition extended beyond the original impetus of discretizing geometrical complex regions or writing modular software for distributed-hardware computers. It induced function-space decompositions and operator decompositions that offered the valuable property of near independence of operator evaluation tasks. The objectives have gravitated about the extensions and implementations of either the previously developed or concurrently being developed methodologies: (1) aerodynamic sensitivity analysis with domain decomposition (SADD); (2) computational aeroacoustics of cavities; and (3) dynamic, multibody computational fluid dynamics using unstructured meshes.

Baysal, Oktay↗

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↗

Solving Stochastic Inverse Problems for Property–Structure Linkages Using Data-Consistent Inversion and Machine Learning

Determining process–structure–property linkages is one of the key objectives in material science, and uncertainty quantification plays a critical role in understanding both process–structure and structure–property linkages. In this work, we seek to learn a distribution of microstructure parameters that are consistent in the sense that the forward propagation of this distribution through a crystal plasticity finite element model matches a target distribution on materials properties. This stochastic inversion formulation infers a distribution of acceptable/consistent microstructures, as opposed to a deterministic solution, which expands the range of feasible designs in a probabilistic manner. Furthermore, to solve this stochastic inverse problem, we employ a recently developed uncertainty quantification framework based on push-forward probability measures, which combines techniques from measure theory and Bayes’ rule to define a unique and numerically stable solution. This approach requires making an initial prediction using an initial guess for the distribution on model inputs and solving a stochastic forward problem. To reduce the computational burden in solving both stochastic forward and stochastic inverse problems, we combine this approach with a machine learning Bayesian regression model based on Gaussian processes and demonstrate the proposed methodology on two representative case studies in structure–property linkages.

36 MATERIALS SCIENCE↗

Reduced diffusion and enhanced retention of multiple radionuclides from pore structure characterization of barrier materials for enhanced repository performance

Fluid flow and chemical transport in porous media are the macroscopic consequences of pore structure, which integrates geometry (e.g., pore size and surface area, pore-size distribution) and topology (e.g., pore connectivity). Low-permeability geological media whose pores are poorly interconnected will exhibit the characteristics of anomalous diffusion and sample size-dependent effective porosity, which will strongly impact long-term net diffusion and retention of radionuclides in geological repository settings involving different host rocks and barrier materials. A suite of innovative and complementary experimental approaches is utilized to study the microscopic pore structure and macroscopic fluid flow & chemical transport for a range of host rocks and barrier materials, in addition to standard clay minerals and reference rocks. With a particular focus on quantifying the presence and magnitude of “isolated” pores for a reduced effective porosity in low-permeability geomedia, the integrated methodologies for basic properties and pore structure characterization of these geomedia include X-ray diffraction, thin section petrography, grain size distribution, water immersion porosimetry after vacuum-pulling for full saturation, mercury intrusion porosimetry, nitrogen physisorption, scanning electron microscopy, X-ray computed tomography, and (ultra-)small angle neutron (X-ray) scattering. In addition, custom-designed gas diffusion, tracer recipe involving a range of anionic and cationic chemicals with subsequent analyses by laser ablation and inductively coupled plasma-mass spectrometry, along with batch sorption, column transport, and imbibition tests were conducted for coupled effects of pore structure and chemical retention/transport. From the perspectives of pore structure in conjunction with multiple and complementary approaches to examining a range of sample sizes under different observational scales, we find that the poor pore connectivity is prevalent in low-permeability media (mudstone and crystalline rock) that is related to geological processes (e.g., compaction, diagenesis and thermal maturation). For example, the deep and organic matter-rich mudstones have a much smaller effective porosity than the total porosity (as a result of poor pore connectivity) and associated diffusion coefficient, and the effective porosity & diffusion coefficients are also dependent upon the sample sizes used in the measurement. Similarly, most of the pore space in the shallow mudstone is also controlled by pore-throat diameters in the 5-50 nm range of intergranular pore types from its fine-grained nature, but with an overall good pore connectivity. However, the nm-sized pore space (physically pore-network architecture) and strong sorption capacities (chemical retention from clay minerals) of both shallow and deep mudstones lead to the synergistic retention of cationic radionuclides and their utilities as effective host rocks and barrier materials. Our unique approaches of studying how the micro-scale pore structure affect macro-scale fluid flow, diffusion & retention, and chemical transport produce improved mechanistic understanding, and realistic quantification, of diffusion and retention of typical radionuclides in a range of generic host rocks and barrier materials (clay/shale, salt, crystalline rock, and tuff), with the overall results leading to scientifically-based understanding of enhanced isolation (from both diffusion and retention) of radionuclides and improved confidence on the long-term performance of geological repository to store high-level radioactive wastes. In addition to the training of 25 undergraduates, graduates, and postdocs of UTA, the scientists (organizations) involved in performing this work (e.g., discussion, sample sharing, and operation of SANS and SAXS instruments) include Ed Matteo, Yifeng Wang, and Kristopher Kuhlman (Sandia National Laboratories), Jens Birkholzer, Liange Zheng, Tim Kneafsey, and Sharon Borglin (Lawrence Berkeley National Laboratory), Mavrik Zavarin (Lawrence Livermore National Laboratory), Yukio Tachi and Yuta Fukatsu (Japan Atomic Energy Agency), Mieke de Craen (Euridice, Belgium), Markus Bleuel (NIST), Wei-Ren Chen, Gergely Nagy, Changwoo Do, William Heller, Larry Anovitz, and Kenneth Littrell (ORNL), as well as Jan Illvsky, Ivan Kuzmenko, Ju-Sang Park and Jon Almers (ANL). Key deliverables include a total of 13 peer-reviewed journal articles (nine published and three under review), 23 presentations at scientific conferences (AAPG, AAPG Southwest Section, AGU, Asian Clay Conference, GSA, GSA South-Central Section, IHLRWM, InterPore, International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, International Conference on Coupled Processes in Fractured Geological Media: Observation, Modeling and Application), and academic institutions (UTA, New Mexico State University; University of Poitiers, France; University of Helsinki, Finland; Uppsala University, Sweden; Istanbul Technical University, Turkey) and other organizations (Andra, France; Posiva Oy, Finland).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Task allocation in a distributed computing system

A conceptual framework is examined for task allocation in distributed systems. Application and computing system parameters critical to task allocation decision processes are discussed. Task allocation techniques are addressed which focus on achieving a balance in the load distribution among the system's processors. Equalization of computing load among the processing elements is the goal. Examples of system performance are presented for specific applications. Both static and dynamic allocation of tasks are considered and system performance is evaluated using different task allocation methodologies.

Seward, Walter D.↗

Reliability and Confidence Interval Analysis of a CMC Turbine Stator Vane

High temperature ceramic matrix composites (CMC) are being explored as viable candidate materials for hot section gas turbine components. These advanced composites can potentially lead to reduced weight, enable higher operating temperatures requiring less cooling and thus leading to increased engine efficiencies. However, these materials are brittle and show degradation with time at high operating temperatures due to creep as well as cyclic mechanical and thermal loads. In addition, these materials are heterogeneous in their make-up and various factors affect their properties in a specific design environment. Most of these advanced composites involve two- and three-dimensional fiber architectures and require a complex multi-step high temperature processing. Since there are uncertainties associated with each of these in addition to the variability in the constituent material properties, the observed behavior of composite materials exhibits scatter. Traditional material failure analyses employing a deterministic approach, where failure is assumed to occur when some allowable stress level or equivalent stress is exceeded, are not adequate for brittle material component design. Such phenomenological failure theories are reasonably successful when applied to ductile materials such as metals. Analysis of failure in structural components is governed by the observed scatter in strength, stiffness and loading conditions. In such situations, statistical design approaches must be used. Accounting for these phenomena requires a change in philosophy on the design engineer s part that leads to a reduced focus on the use of safety factors in favor of reliability analyses. The reliability approach demands that the design engineer must tolerate a finite risk of unacceptable performance. This risk of unacceptable performance is identified as a component's probability of failure (or alternatively, component reliability). The primary concern of the engineer is minimizing this risk in an economical manner. The methods to accurately determine the service life of an engine component with associated variability have become increasingly difficult. This results, in part, from the complex missions which are now routinely considered during the design process. These missions include large variations of multi-axial stresses and temperatures experienced by critical engine parts. There is a need for a convenient design tool that can accommodate various loading conditions induced by engine operating environments, and material data with their associated uncertainties to estimate the minimum predicted life of a structural component. A probabilistic composite micromechanics technique in combination with woven composite micromechanics, structural analysis and Fast Probability Integration (FPI) techniques has been used to evaluate the maximum stress and its probabilistic distribution in a CMC turbine stator vane. Furthermore, input variables causing scatter are identified and ranked based upon their sensitivity magnitude. Since the measured data for the ceramic matrix composite properties is very limited, obtaining a probabilistic distribution with their corresponding parameters is difficult. In case of limited data, confidence bounds are essential to quantify the uncertainty associated with the distribution. Usually 90 and 95% confidence intervals are computed for material properties. Failure properties are then computed with the confidence bounds. Best estimates and the confidence bounds on the best estimate of the cumulative probability function for R-S (strength - stress) are plotted. The methodologies and the results from these analyses will be discussed in the presentation.

Murthy, Pappu L. N.↗

Update on Controlling Herds of Cooperative Robots

A document presents further information on the subject matter of "Controlling Herds of Cooperative Robots". The document describes the results of the computational simulations of a one-blimp, three-surface-sonde herd in various operational scenarios, including sensitivity studies as a function of distributed communication and processing delays between the sondes and the blimp. From results of the simulations, it is concluded that the methodology is feasible, even if there are significant uncertainties in the dynamical models.

Quadrelli, Marco↗

Baseline Computational Fluid Dynamics Methodology for Longitudinal-Mode Liquid-Propellant Rocket Combustion Instability

A computational method for the analysis of longitudinal-mode liquid rocket combustion instability has been developed based on the unsteady, quasi-one-dimensional Euler equations where the combustion process source terms were introduced through the incorporation of a two-zone, linearized representation: (1) A two-parameter collapsed combustion zone at the injector face, and (2) a two-parameter distributed combustion zone based on a Lagrangian treatment of the propellant spray. The unsteady Euler equations in inhomogeneous form retain full hyperbolicity and are integrated implicitly in time using second-order, high-resolution, characteristic-based, flux-differencing spatial discretization with Roe-averaging of the Jacobian matrix. This method was initially validated against an analytical solution for nonreacting, isentropic duct acoustics with specified admittances at the inflow and outflow boundaries. For small amplitude perturbations, numerical predictions for the amplification coefficient and oscillation period were found to compare favorably with predictions from linearized small-disturbance theory as long as the grid exceeded a critical density (100 nodes/wavelength). The numerical methodology was then exercised on a generic combustor configuration using both collapsed and distributed combustion zone models with a short nozzle admittance approximation for the outflow boundary. In these cases, the response parameters were varied to determine stability limits defining resonant coupling onset.

Litchford, R. J.↗

A mathematical framework for ejecta cloud dynamics with application to source models and piezoelectric mass measurements

We present a mathematical framework for describing the dynamical evolution of an ejecta cloud generated by a generic ejecta source model. We consider a piezoelectric sensor fielded in the path of an ejecta cloud, for experimental configurations in which the ejecta are created at a singly shocked planar surface and fly ballistically through vacuum to the stationary sensor. To do so, we introduce the concept of a time- and velocity-dependent ejecta “areal mass function.” We derive expressions for the analytic (“true”) accumulated ejecta areal mass at the sensor and the measured (“inferred”) value obtained via the standard method for analyzing piezoelectric voltages. In this way, we derive an exact expression and upper bound for the error imposed upon a piezoelectric ejecta mass measurement (in a perfect system) by the assumption of instantaneous creation, which is commonly required for momentum diagnostic analyses. This error term is zero for truly instantaneous source models; otherwise, the standard piezoelectric analysis is guaranteed to overestimate the true mass. When combined with a piezoelectric dataset, this framework provides a unique solution for the ejecta particle velocity distribution, subject to the assumptions inherent in the data analysis. The framework also leads to strong boundary conditions that any ejecta source model must satisfy in order to be consistent with apparently global properties of piezoelectric measurements from a wide range of experiments. We demonstrate this methodology by applying it to the Richtmyer–Meshkov instability+self-similar velocity distribution ejecta source model currently under development at Los Alamos National Laboratory.

97 MATHEMATICS AND COMPUTING↗

An Euler code prediction of near field to midfield sonic boom pressure signatures

A new approach is presented for computing sonic boom pressure signatures in the near field to midfield that utilizes a fully three-dimensional Euler finite volume code capable of analyzing complex geometries. Both linear and nonlinear sonic boom methodologies exist but for the most part rely primarily on equivalent area distributions for the prediction of far field pressure signatures. This is due to the absence of a flexible nonlinear methodology that can predict near field pressure signatures generated by three-dimensional aircraft geometries. It is the intention of the present study to present a nonlinear Euler method than can fill this gap and supply the needed near field signature data for many of the existing sonic boom codes.

Siclari, M. J.↗

Modeling the effects of hydrogen and dose rate sensitivity in CMOS and bipolar technologies

Low dose rate (LDR) and high dose rate (HDR) experiments on field-oxide-field-effect-transistors (FOXFETs) and gated lateral pnp (GLPNP) bipolar transistors indicate that there is a dose rate enhancement factor (EF) associated with radiation-induced degradation. This EF is also affect by the presence of hydrogen in the oxide. In this work, we developed a one dimensional (1-D) numerical calculations code to investigate the key mechanisms that describe the dose rate sensitivity and the effect of hydrogen on dose rate effects. We used a finite-difference methodology for the numerical calculations that allow for computing solutions for the densities of the mobile species as well as for the electrostatic potential at nodes contained within a mesh superimposed on the solution domain. Results from calculations of damage EF indicate that oxide thickness, distribution of hole traps and hole capture cross-section affect dose rate sensitivity. In addition, calculations show that molecular hydrogen cracking at positively charged defects may be a key reaction relating hydrogen and dose rate response. Comparison to experimental data on bipolar and CMOS devices results in good agreement with the dose rate calculations of interface trap buildup

Barnaby, Hugh↗

Performance and economic risk evaluation of dispersed solar thermal power systems by Monte Carlo simulation

A preliminary comparative evaluation of dispersed solar thermal power plants utilizing advanced technologies available in 1985-2000 time frame is under way at JPL. The solar power plants of 50 KWe to 10 MWe size are equipped with two axis tracking parabolic dish concentrator systems operating at temperatures in excess of 1000 F. The energy conversion schemes under consideration include advanced steam, open and closed cycle gas turbines, stirling, and combined cycle. The energy storage systems include advanced batteries, liquid metal, and chemical. This paper outlines a simple methodology for a probabilistic assessment of such systems. Sources of uncertainty in the development of advanced systems are identified, and a computer Monte Carlo simulation is exercised to permit an analysis of the tradeoffs of the risk of failure versus the potential for large gains. Frequency distribution of energy cost for several alternatives are presented.

Manvi, R.↗

Studies of electron collisions with polyatomic molecules using distributed-memory parallel computers

Elastic electron scattering cross sections from 5-30 eV are reported for the molecules C2H4, C2H6, C3H8, Si2H6, and GeH4, obtained using an implementation of the Schwinger multichannel method for distributed-memory parallel computer architectures. These results, obtained within the static-exchange approximation, are in generally good agreement with the available experimental data. These calculations demonstrate the potential of highly parallel computation in the study of collisions between low-energy electrons and polyatomic gases. The computational methodology discussed is also directly applicable to the calculation of elastic cross sections at higher levels of approximation (target polarization) and of electronic excitation cross sections.

Winstead, C.↗

Scalable Approaches to Selecting Key Entities in Large Networked Infrastructure Systems

This work aims at bringing advances in discrete optimization algorithms to solving practical engineering problems at scale. Often times, in many engineering design problems, there is a need to select a small set of influential or representative elements from a large ground set of entities in an optimal fashion. Submodular optimization provides for a formal way to solve such problems. Common examples with infrastructure systems involve sensor placement and identification of key entities with certain objectives. However, scaling these approaches to large infrastructure systems can be challenging because of the high computational complexity of the overall framework that include the optimization algorithms as well as high-complexity compute-oracles that provide the necessary objective function values. In this work, we explore a well-studied and widely-applicable paradigm, namely leader-selection in a multi-agent networked setting in the context of scalable methodologies. We demonstrate novel frameworks that utilize variations of accelerated submodular optimization algorithms along with linear-algebraic methods that can help accelerate the oracle computations. We further explore this combination in conjunction with graph partitioning paradigms to take advantage of the accelerated algorithms in a distributed setting. Finally we demonstrate the key findings on a practical problem in an operational setting. For this, we leverage an example road network with approximately 18k nodes and 27k edges in a traffic control application, where we seek a limited number of k=200 key intersections. This problem can be solved in a serial setting in just under 5 hours providing more than 2 orders of magnitude speed-up over methods that do not consider acceleration techniques.

Visweswara Sathanur, Arun↗