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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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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Topex orbit sustenance maneuver design

A trade-off analysis between maneuver period, execution errors, and orbit determination uncertainties is carried out for the Ocean Topography Experiment spacecraft for a given nodal equatorial constraint. Semimajor axis and eccentricity are controlled with minimum impulse using the linear theory of optimal transfer between close coplanar near-circular orbits. Ellipses of equal minimum and average maneuver periods are presented in the (3 execution error, 3 orbit determination uncertainty) space for different nodal equatorial constraints enabling the determination of the appropriate combination of execution errors and orbit determination uncertainties that guarantees a mission required minimum maneuver period for a given nodal deadband.

Kechichian, J. A.↗
DOE OSTI2025

A Portfolio Approach to Massively Parallel Bayesian Optimization

One way to reduce the time of conducting optimization studies is to evaluate designs in parallel rather than just one-at-a-time. For expensive-to-evaluate black-boxes, batch versions of Bayesian optimization have been proposed. They work by building a surrogate model of the black-box to simultaneously select multiple designs via an infill criterion. Still, despite the increased availability of computing resources that enable large-scale parallelism, the strategies that work for selecting a few tens of parallel designs for evaluations become limiting due to the complexity of selecting more designs. It is even more crucial when the black-box is noisy, necessitating more evaluations as well as repeating experiments. Here we propose a scalable strategy that can keep up with massive batching natively, focused on the exploration/exploitation trade-off and a portfolio allocation. We compare the approach with related methods on noisy functions, for mono and multi-objective optimization tasks. These experiments show orders of magnitude speed improvements over existing methods with similar or better performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Optimization of Tensile and Corrosion Properties of Dissimilar Friction Stir Welded AA2024-7075 Joints

In this work, we performed some joining experiments of dissimilar aluminum alloys AA2024-T351 and AA7075-T651 using friction stir welding (FSW) technique with different process parameters (rotational speed, welding speed and plunge depth). Response surface methodology based on a central composite rotatable design was used to establish the mathematical models predicting the tensile properties and corrosion rate of dissimilar FSW joints with some high confidence level. Analysis of variance method was employed to verify the developed models. Besides, the influences of FSW process parameters on tensile and corrosion properties of joints were analyzed. In order to obtain a desirable combination property of the dissimilar FSW joints, the optimum process parameters after experimental verification were proposed as: rotational speed 1495 rev/min, welding speed 187 mm/min and plunge depth 0.03 mm. This verification illustrated that the developed models are appropriate for the modeling and optimization of process.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Beam Line Design and Beam Physics Study of Energy Recovery Linac Free Electron Laser at Peking University

Energy recovering linac (ERL) offers an attractive alternative for generating intense beams of charged particles by approaching the operational efficiency of a storage ring while maintaining the superior beam quality typical of a linear accelerator. In ERLs, the decelerated beam cancels the beam loading effects of the accelerated beam with high repetition rate. Therefore, ERLs can, in principle, accelerate very high average currents with only modest amounts of RF power. So the efficiency of RF power to beam is much higher. Furthermore, the energy of beam to dump is lower, so it will reduce dump radiation. With the successful experiments in large maximum-to-injection energy ratio up to 51:1 and high power FEL up to 14kW, the use of ERL, especially combining with superconducting RF technology, provides a potentially powerful new paradigm for generation of the charged particle beams used in MW FEL, synchrotron radiation sources, high-energy electron cooling devices and so on. The 3+1/2 DC-SC photo injector and two 9cell TESLA superconducting cavity for IR SASE FEL in PKU provides a good platform to achieve high average FEL with Energy Recovery. The work of this thesis is on Beam line design and Beam dynamics study of Energy Recovery Linac Free Electron Laser for Peking University. It is the upgrade of PKU facility, which is under construction. With ERL, this facility can work in CW mode, so it can operate high average beam current without RF power constraint in main linac and generate high average FEL power. Moreover, it provides a test facility to study the key technology in ERL. System parameters are optimized for PKU ERL-FEL. The oscillation FEL output power is studied with different bunch charge, transverse emittance, bunch length and energy spread. The theory of optimal RF power and Q{sub ext} with ERL and without ERL is analyzed and applied to PKU injector and linac including microphonic effect. pace charge effect in the injector and merger is studied for beam energy at ~5MeV. Simulation shows that in the 3+1/2 DC- C injector, there is a region the beam could be over focused by RF electromagnetic field and the transverse emittance in the transport line up to linac will increase instantly due to over focusing. In order to eliminate this effect on beam emittance, several solutions are investigated to avoid over focusing. This result is very important for beam loading experiment for low bunch charge operation. Meanwhile, different merger structures are compared in terms of error sensitivity and emittance increase with space charge effect. In recirculation beam line, a new symmetric 180{degree} arc structure is designed. It fulfills the achromatic condition and adjustable bunch compression. These two parameters are controlled by different Quads knob. With this novel structure, the recirculation lattice can achieve path length adjustment, bunch compression and decompression in a large range. With beamline error, the beam central orbit will deviate from the designed trajectory. An orbit correction system is optimized, which balances between cost and performance of orbit after correction at design level. Different methods are used to estimate its robustness. The BBU instability, especially multi-pass BBU imposed a potentially severe limitation to the average current that can be accelerated in an ERL. Simulation gives the harmful HOMs and predicts that the threshold average current in this machine is much higher than the possible operation current. This work is based on the existing facility in PKU, so it provides guidelines for the facility operation and upgrade in the future. The theoretical analysis of ERL requirement and FEL requirement on beam transport line and beam property paves the way for future ERL research.

43 PARTICLE ACCELERATORS↗
NASA NTRS1995

Integrated design and manufacturing for the high speed civil transport (a combined aerodynamics/propulsion optimization study)

This report documents the efforts of a Georgia Tech High Speed Civil Transport (HSCT) aerospace student design team in completing a design methodology demonstration under NASA's Advanced Design Program (ADP). Aerodynamic and propulsion analyses are integrated into the synthesis code FLOPS in order to improve its prediction accuracy. Executing the integrated product and process development (IPPD) methodology proposed at the Aerospace Systems Design Laboratory (ASDL), an improved sizing process is described followed by a combined aero-propulsion optimization, where the objective function, average yield per revenue passenger mile ($/RPM), is constrained by flight stability, noise, approach speed, and field length restrictions. Primary goals include successful demonstration of the application of the response surface methodolgy (RSM) to parameter design, introduction to higher fidelity disciplinary analysis than normally feasible at the conceptual and early preliminary level, and investigations of relationships between aerodynamic and propulsion design parameters and their effect on the objective function, $/RPM. A unique approach to aircraft synthesis is developed in which statistical methods, specifically design of experiments and the RSM, are used to more efficiently search the design space for optimum configurations. In particular, two uses of these techniques are demonstrated. First, response model equations are formed which represent complex analysis in the form of a regression polynomial. Next, a second regression equation is constructed, not for modeling purposes, but instead for the purpose of optimization at the system level. Such an optimization problem with the given tools normally would be difficult due to the need for hard connections between the various complex codes involved. The statistical methodology presents an alternative and is demonstrated via an example of aerodynamic modeling and planform optimization for a HSCT.

Baecher, Juergen↗
DOE OSTI2021

Determining the Structure-Property Relationships of Quasi-Two-Dimensional Semiconductor Nanoplatelets.

We report a theoretical study of CdSe nanoplatelets aimed at identifying the main factors determining their photophysical properties. Using atomic configurations optimized with density functional theory calculations, we computed quasiparticle and exciton binding energies of nanoplatelets with two to seven monolayers. We employed many body perturbation theory at the GW level and solved the Bethe-Salpeter equation to obtain absorption spectra and excitonic properties. Our results, which agree well with recent experiments, were then used to design a model that allows us to disentangle the effects of quantum confinement, strain induced by passivating ligands, and dielectric environment on the electronic properties of nanoplatelets. We found that, for the model to accurately reproduce our first principle results, it is critical to account for surface stress and consider a finite potential barrier and energy-dependent effective masses when describing quantum confinement. Our findings call into question previous assumptions on the validity of an infinite barrier to describe carrier confinement in nanoplatelets, suggesting that it may be possible to optimize interfacial charge transfer and extraction by appropriately choosing passivating ligands. The model developed here is generalizable to core-shell platelets and enables the description of system sizes not yet directly treatable by first-principles calculations.

Greenwood, Arin R.↗
NASA NTRS1981

Some experiences with active control of aeroelastic response

Flight and wind tunnel tests were conducted and multidiscipline computer programs were developed as part of investigations of active control technology conducted at the NASA Langley Research Center. Unsteady aerodynamics approximation, optimal control theory, optimal controller design, and the Delta wing and DC-10 models are described. The drones for aerodynamics and structural testing (DAST program) for evaluating procedures for aerodynamic loads prediction and the design of active control systems on wings with significant aeroelastic effects is described as well as the DAST model used in the wind tunnel tests.

Newsom, J. R.↗
DOE OSTI2020

Operation and Optimization of Microwave-Heated Continuous-Flow Microfluidics

Microwave (MW) technology can be powerful for electrification and process intensification but limited fundamental understanding of scalability and design principles hinders its effective use. In this work, we build a continuous-flow microreactor inside a commercial single-mode MW applicator and the corresponding computational fluid dynamics model to simulate the temperature profile. The model is in good agreement with experiments for various microreactor dimensions and operating conditions. The model indicates that MW heating is greatly influenced by reactor geometry as well as the operating parameters. We observe a strong correlation between parameters and develop a gradient boost regression tree model to predict the outlet temperature accurately. This model is then applied to optimize the dimensions and operating conditions to maximize the outlet temperature and energy efficiency, resulting in a Pareto optimal. We demonstrate computationally and experimentally that it is possible to surpass the Pareto optimal and achieve an energy efficiency of ~90% or greater at temperatures relevant for liquid-phase chemistry via salting of the solvent. The present methodology can be applied to other complex MW reactors. Lastly, the combined numerical and experimental approach provides insights into and a framework for scale-up and optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Utilization of Renewable Energy to Meet New National Challenges in Energy and Climate Change

The project aims to design a microgrid system to promote utilization of renewable energy resources such as wind and solar to address the national challenges in energy and climate change. Different optimization techniques and simulation software are used to study the performance of the renewable energy system under study. A series of research works performed under the grant Department of Energy (DOE) is presented. This grant opportunity affords Howard faculty, students, graduates, undergraduates, K-12, postdocs and visiting scholars to benefit state of the art research work. The research work has led to improve or advance understanding of new hardware technologies, software development and engineering optimization methods necessary and sufficient for handling probabilistic models and real-time computation and functions necessary for development of microgrid system. Consistent with State of Project Objective Howard University has partitioned the task into the following integrated activities: 1. Stochastic Model for RER and Load • Development of modeling Renewable Energy Resources (RER) and load which is used to perform distribution power flow study which leads to publication in refereed journals and conferences. The work was also published at the IEEE conference. 2. Stochastic optimization for voltage/Var • The development of voltage VAr optimization based on a review of existing knowledge in optimization led to the use of stochastic program and evolution of programming optimization method for V/VAr optimization. Papers were presented at the North America Power Systems Conference and the IEEE PES general meeting. 3. Modeling RER and Storage • Extending the concept of optimization method an RER with storage, such as the development of microgrid V/VAr and storage is performed. Several papers were published at the North America Power Systems Conference and the IEEE PES general meeting. 4. Power Game • Development of power game experiment using Labvolt to allow for hands on understanding of design and development of microgrid functions is performed. Publication were done by students at the end of their summer program. 5. Designing Microgrid Testbed • Example microgrid test bed is developed. In addition, function of the test bed are developed. The papers were presented at the North America Power Systems Conference and the IEEE general meeting. 6. Outreach Program • From the outreach program, topics from the project have been included in the revision of courses at Howard University, new book called Energy Processing and Smartgrid has being developed. • Hosted masters students from University of Denver to complete their projects with us. • Hosted high school students for early exposure for careers in STEM • Representations made in IEEE conferences to share the lessons learned in the use of micro grid to expose students to STEM education and research.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Release on the Virtual Test Bed of a Molten Salt Reactor Experiment SAM-Pronghorn Coupled Model using the Domain Overlapping Approach

The nuclear industry is taking leaps in innovations with companies seeking a sustainable energy future through advanced nuclear reactors. The Department of Energy (DOE)’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program seeks to substantiate and bolster the deployment of advanced reactors through flexible multifidelity, multiphysics simulations of advanced nuclear reactors. Applications like SAM for one-dimensional systems thermalhydraulics, and Pronghorn for multidimensional coarse mesh thermal-hydraulics, are geared to support innovations in industry by facilitating design, optimization, and licensing of advanced nuclear reactors. Coupling systems thermal-hydraulics and computational fluid dynamics codes can be difficult as the pressure coupling converges slowly; however, it is important to obtain the desired accuracy in each part of the primary loop. The authors of this model created an Overlapping-Domain Coupling (ODC) approach to coupling SAM and Pronghorn. Leveraging this coupling technique, a Molten Salt Reactor Experiment (MSRE) model was developed and released to the NEAMS/National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB). The MSRE was chosen to be modeled because of the wealth of experimental data available and because of the strong physics coupling between the core and primary circuit. This paper contextualizes the history of the MSRE, describes the thermal hydraulics models used, and detail the implementation of multidimensional thermal-hydraulics and system codes based on the ODC method for the MSRE model. Finally, this paper presents how other modelers could apply the SAM Pronghorn ODC for other advanced reactor models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Development and Characterization of Electrodes for Surface-Specific Attenuated Total Reflection Two-Dimensional Infrared Spectroelectrochemistry

Electrochemical interfaces still have remaining mysteries surrounding the interfacial region of the electrical double layer, despite being prevalent throughout the energy and water remediation industries. The electrical double layer is where many important dynamic processes such as catalysis and electron transfer occur. The goal of this work is to study the electrical double layer with two-dimensional infrared (2D IR) spectroscopy to experimentally access the details of the structural dynamics of this complex environment. However, there are several experimental challenges to applying 2D IR spectroscopy to this application, such as assuring the surface specificity of the spectrum, optimizing the signal strength while minimizing spectral distortions from dispersion and Fano line shapes, and selecting electrode materials that are both sufficiently IR compatible and conductive. Here we will discuss various considerations when designing 2D IR experiments of electrode interfaces utilizing several substrates and experimental configurations and demonstrate a robust method for 2D IR experiments of electrode interfaces under applied potential that combines nonconducting Si ATR wafers with conductive ITO and thin nanostructured films of plasmonically active Au functionalized with 3-mercapto-2-butanone (MCB). We show that layered electrodes on thin Si ATR wafers with MCB are sensitive to applied potential and that the distortions in the linear and 2D IR spectra are heavily dependent on the morphology of the Au surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Partnership for Edge Physics Simulation

A major goal of our participation in the Edge Physics Simulation project has been to contribute to the understanding of the self-organization of tokamak turbulence fluctuations resulting in the formation of a staircase structure in the ion temperature. A second important goal is to demonstrate how small scale turbulence in plasmas self-organizes with dynamically driven quasi-stationary flow shear. These goals have been accomplished through the analyses of the statistical properties of XGC1 flux driven Gyrokinetic electrostatic ion temperature gradient (ITG) turbulence simulation data in which neutrals are included. The ITG turbulence data, and in particular fluctuation data, were obtained from a massively parallel flux-driven gyrokinetic full-f particle-in-cell simulation of a DIII-D like equilibrium. Below some the findings are summarized. It was observed that the emergence of staircase structure is related to the variations in the normalized temperature gradient length (R/LT) and the poloidal flow shear. Average turbulence intensity is found to be large in the vicinity of minima in R/LTi, where ITG growth is expected to be lower. The distributions of the occurrences of potential fluctuation are found to be Gaussian away from the staircase-step locations, but they are found to be non-Gaussian in the vicinity of staircase-step locations. The results of analytically derived expressions for the distribution of the occurrences of turbulence intensity and intensity flux were compared with the corresponding quantities computed using XGC1 simulation data and good agreement is found. The derived expressions predicts inward and outward propagation of turbulence intensity flux in an intermittent fashion. The outward propagation of turbulence intensity flux occurs at staircase-step locations and is related to the change in poloidal flow velocity shear and to the change in the ion temperature gradient. The standard deviation, skewness and kurtosis for turbulence quantities were computed and found to be large in the vicinity of the staircase-step structures. Large values of skewness and kurtosis can be explained by a temporary opening and closing of the structure which allows turbulence intensity events to propagate. The staircase patterns may reduce the ion heat transport and a manipulation of these patterns may be used to optimize heat transport in tokamaks. An additional objective of the research in support of the Edge Physics Simulation initiative has been to improve the understanding of scrape-off layer thermal transport. In planning experiments and designing future tokamaks, it is important to understand the physical effects that contribute to divertor heat-load fluxes. The research accomplished will contribute to developing new models for the scrape-off layer region. The XGC0 code was used to compute the heat fluxes and the heat-load width in the outer divertor plates of C-Mod and DIII-D tokamaks. It was observed that the width of the XGC0 neoclassical heat-load was approximately inversely proportional to the total plasma current. Anomalous transport in the H-mode pedestal region of five Alcator C-Mod discharges, representing a collisionality scan, was analyzed. The understanding of anomalous transport in the pedestal region is important for the development of a comprehensive model for the H-mode pedestal slope. It was found that the electron thermal anomalous diffusivities at the pedestal top increase with the electron collisionality. This dependence can point to the DRIBM as the modes that drive the anomalous transport in the plasma edge of highly collisional discharges. The effects of plasma shaping on the H-mode pedestal structure was also investigated. The differences in the predicted H-mode pedestal width and height for the DIII-D discharges with different elongation and triangularities were discussed. For the discharges with higher elongation, it was found that the gradients of the plasma profiles in the H-mode pedestal reach semi-steady states. In these simulations, the pedestal slowly continued to evolve to higher pedestal pressures and bootstrap currents until the peeling ballooning stability conditions were satisfied. The discharges with lower elongation do not reach the semi-steady state, and ELM crashes were triggered at earlier times. The plasma elongation was found to have a stronger stabilizing effect than the plasma triangularity. For the discharges with lower elongation and lower triangularity, the ELM frequency was large, and the H-mode pedestal evolves rapidly. It was found that the temperature of neutrals in the scrape-off-layer region can affect the dynamics of the H-mode pedestal buildup. However, the final pedestal profiles were nearly independent of the neutral temperature. The elongation and triangularity affected the pedestal widths of plasma density and electron temperature profiles differently. This study illustrated a new mechanism for controlling the pedestal bootstrap current and the pedestal stability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Borehole Tool for the Comprehensive Characterization of Hydrate-bearing Sediments

Reservoir characterization and simulation require reliable parameters to anticipate hydrate deposits responses and production rates. The acquisition of the required fundamental properties currently relies on wireline logging, pressure core testing, and/or laboratory observations of synthesized specimens, which are challenged by testing capabilities and innate sampling disturbances. The project reviews hydrate-bearing sediments, properties, and inherent sampling effects, albeit lessen with the developments in pressure core technology, in order to develop robust correlations with index parameters. The resulting information is incorporated into a tool for optimal field characterization and parameter selection with uncertainty analyses. Ultimately, the project develops a borehole tool for the comprehensive characterization of hydrate-bearing sediments at in situ, with the design recognizing past developments and characterization experience and benefited from the inspiration of nature and sensor miniaturization.

03 NATURAL GAS↗
DOE OSTI2023

Abstract for CRADA between National Energy Technology Laboratory and Western Michigan University

NETL will team up with Western Michigan University (WMU) on designing, developing, and testing the integration of enzyme/Deep Eutectic Solvent (DES) treatment with kraft pulping with a focus on optimizing kraft pulp conditions and testing pulp strength, and optical, and barrier properties. NETL will perform pulping experiments by combining Kraft pulping with DES to allow lower temperature, and reduced chemical use thus improved yield. The main purpose of this study is to investigate different heating methods during chlorine dioxide bleaching of kraft pulps. This study also compares the methods with one another with respect to pulp properties and fiber morphologies. In addition, the energy consumption and quality of bleached pulps under different bleaching conditions are going to be analyzed to provide a solid basis for scale up microwave bleaching process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Designing the Neutron Detector for the NEXUS Test Facility

The SuperCDMS dark matter experiment is commissioning a new test facility at Fermilab, NEXUS, capable of testing a new suite of detectors that promise to push to lower dark matter masses than has previously been achieved. These detectors use silicon and germanium, cooled to tens of mK, to measure small vibrations in the crystal lattice caused by very tiny energy deposits. A core capability of NEXUS test facility is to use a commercial neutron generator, coupled to an array of detectors behind the test facility, to calibrate the nuclear recoil energy scale of these detectors through neutron scattering. The response of silicon and germanium to nuclear recoils below 1 keV energy transfer is largely unknown. For dark matter models which are primarily interacting with the nucleus, calibration of this response will completely determine the dark matter sensitivity of the experiment. In this context, the proper design of the neutron tagging detector to be used in the test facility needs to be found. This work will include simulation of the detector behavior and work towards an optimization of the detector geometry based on measurement resolution and detection rate. In addition, prototype scintillators and photodetectors will be studied as candidate detector elements.

47 OTHER INSTRUMENTATION↗
NASA NTRS1984

Future ultraviolet experiments, including FUSE/COLUMBUS

Several new facilities for ultraviolet astronomy are under construction or study for launch within the coming decade. These include the Hubble Space Telescope to be launched in 1986 with instruments for spectroscopy, imaging, and photopolarimetry in the ultraviolet; the ASTRO Spacelab payload, also to be launched in 1986 with a similar range of instrumentation; STARLAB, a combined Canadian, Australian and U.S. mission concentrating primarily on imagery; and the Far Ultraviolet Spectroscopic Explorer (FUSE), which was renamed COLUMBUS. COLUMBUS is currently under study by NASA and ESA as a future joint mission for spectroscopic studies of astrophysical plasmas covering a temperature range from approximately 10 to the 3rd power to approximately 10 to the 7th power k. In order to achieve this objective, the optics should be optimized for wavelengths below 1200 Angstroms, with a total wavelength range from approximately 2000 to approximately 100 Angstroms. The operational concept will be based on experience with IUE, but changes in communications techniques since IUE was designed suggest some interesting new approaches to observing.

Boggess, A.↗
NASA NTRS1997

Heterogeneous Combustion of Porous Graphite Particles in Microgravity

Recent theoretical investigations on graphite particle combustion have employed several levels of heterogeneous reaction models, ranging from global to elementary models, to describe the oxidation of carbon to gaseous products. Unlike the counterpart homogeneous reaction models, these heterogeneous reaction models are not well developed because of the difficulties associated with decoupling the physical characteristics of the solid (e.g. surface area taking part in combustion) from the chemical kinetic data. This is certainly true for porous graphite particle combustion, where heterogeneous and homogeneous reactions occur within the pores and play an important role in the overall oxidation process. As a result, there are considerable uncertainties of physical phenomena predicted using different heterogeneous kinetic models available in the literature. A good example, discussed later in this paper, is the predicted critical particle size below which the mass burning rate becomes exponentially small. The main goal of this study is to understand the basic mechanism controlling such rapid changes in burning rates, by developing a model where physical contributions are decoupled from chemical rate constants in a consistent manner. Another important goal of the proposed study is to develop a truly intrinsic, detailed heterogeneous reaction model for porous graphite combustion at high-temperatures, and to derive a systematically reduced heterogeneous reaction model in terms of the elementary reaction rate constants of the detailed model. The validation of chemical kinetic models describing the heterogeneous and homogeneous combustion in and around a spherically symmetric porous graphite particle can be considerably simplified by experimental measurements obtained under microgravity conditions. A vital component of this study is to conduct such supporting experiments on particle burning rate and surface temperature using NASA microgravity facilities, in close coordination with the theoretical effort. The basic understanding obtained and models developed as part of this project will be useful for optimal design of coal combustion devices. These models can also be extended to investigate the role of heterogeneous chemistry on pollutant formation pathways in combustion devices. The theoretical approach developed here, with pore diffusion effects decoupled from the chemical effects, can also be extended to understand the heterogeneous combustion of other porous fuels, for example, combustion of magnesium in a CO2 environment for propulsion in the Martian atmosphere.

Chelliah, Harsha K.↗
DOE OSTI2015

A new surrogate modeling technique combining Kriging and polynomial chaos expansions – Application to uncertainty analysis in computational dosimetry

In numerical dosimetry, the recent advances in high performance computing led to a strong reduction of the required computational time to assess the specific absorption rate (SAR) characterizing the human exposure to electromagnetic waves. However, this procedure remains time-consuming and a single simulation can request several hours. As a consequence, the influence of uncertain input parameters on the SAR cannot be analyzed using crude Monte Carlo simulation. The solution presented here to perform such an analysis is surrogate modeling. This paper proposes a novel approach to build such a surrogate model from a design of experiments. Considering a sparse representation of the polynomial chaos expansions using least-angle regression as a selection algorithm to retain the most influential polynomials, this paper proposes to use the selected polynomials as regression functions for the universal Kriging model. The leave-one-out cross validation is used to select the optimal number of polynomials in the deterministic part of the Kriging model. The proposed approach, called LARS-Kriging-PC modeling, is applied to three benchmark examples and then to a full-scale metamodeling problem involving the exposure of a numerical fetus model to a femtocell device. The performances of the LARS-Kriging-PC are compared to an ordinary Kriging model and to a classical sparse polynomial chaos expansion. The LARS-Kriging-PC appears to have better performances than the two other approaches. A significant accuracy improvement is observed compared to the ordinary Kriging or to the sparse polynomial chaos depending on the studied case. This approach seems to be an optimal solution between the two other classical approaches. A global sensitivity analysis is finally performed on the LARS-Kriging-PC model of the fetus exposure problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗