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At least 127 records · Page 7

Unraveling small-scale defects in irradiated ThO 2 using kinetic Monte Carlo simulations

Point defects and their clusters generated through irradiation can have significant impact on the physical and mechanical properties of materials. However, direct experimental visualization of these small-scale defects using high-resolution scanning transmission electron microscopy remains a challenging task. In this study, using thorium dioxide (ThO 2 ) with the fluorite structure as a model system, we demonstrate the use of ab initio basin-hopping simulations in synergy with object kinetic Monte Carlo simulations as a powerful tool for identifying small defect complexes in irradiated materials. In addition to providing quantitative insights into defect evolution in ThO 2 under irradiation, our study reveals an unexpected role of bound anti-Schottky defect clusters in mediating defect transport. Remarkably, despite their poor thermal stability against dissociation at high temperatures, the transient formation of bound anti-Schottky defects under irradiation and their subsequent migration provide the dominant mechanism for the growth of large interstitial loops that have been experimentally observed in ThO 2 .

36 MATERIALS SCIENCE↗

Reliable and Efficient Machine Learning (Final Technical Report)

Modern scientific experiments generate massive amounts of data at a pace much faster than humans can manually analyze. While machine learning has revolutionized commercial data analysis (such as recommending movies or recognizing faces), applying these tools to complex scientific discovery is challenging because scientific answers must be precise, interpretable, and adhere to physical laws. The research under this project aims to develop new mathematical tools and computer algorithms specifically designed for scientific applications. Major progress has been made in automatically cleaning and deconstructing messy experimental data, analyzing the visual information of physical phenomena, determining the underlying physical variables, and providing rig orous mathematical analysis of interesting algorithms and concepts widely used in machine learning. This project addressed the critical gap between our ability to generate massive scientific data and our ability to extract interpretable information from it. We established mathematical foundations for Scientific Machine Learning (SciML) aimed at effective data analytics and automated discovery. Our work focused on three core objectives: (1) developing reliable feature extraction methods for dynamic high-dimensional data, (2) establishing mathematical foundations for discovering dynamics via neural networks, and (3) creating rigorous optimization techniques for these models. Key outcomes come from two fronts. On the practical side, they include the development of algorithms that significantly enhance the extraction of signals from field data, as well as the capability to handle situations that exhibit smooth variations or physical stretching due to temperature changes. They also include the creation of an automated framework for discovering fundamental state variables from raw experimental data, demonstrating the ability to identify intrinsic physical dimensions without prior knowledge of the governing laws. On the theoretical front, the research results in theoretical advances in Optimal Transport, a widely used notion in SciML, specifically regarding functions with fixed-size nodal sets, provide sharp bounds relevant to uncertainty quantification. Meanwhile, the outcomes also include the establishment of convergence theories for nonlocal gradient descent methods, enabling robust optimization with noisy data in high-dimensional settings commonly encountered in scientific modeling. The project also helps creating opportunities to train the next generation of researchers, equipping them with the necessary technical skills for today’s workplace and preparing them for future advances.

97 MATHEMATICS AND COMPUTING↗

A new approach to mixed H2/H infinity controller synthesis using gradient-based parameter optimization methods

In the past few years, the mixed H(sub 2)/H-infinity control problem has been the object of much research interest since it allows the incorporation of robust stability into the LQG framework. The general mixed H(sub 2)/H-infinity design problem has yet to be solved analytically. Numerous schemes have considered upper bounds for the H(sub 2)-performance criterion and/or imposed restrictive constraints on the class of systems under investigation. Furthermore, many modern control applications rely on dynamic models obtained from finite-element analysis and thus involve high-order plant models. Hence the capability to design low-order (fixed-order) controllers is of great importance. In this research a new design method was developed that optimizes the exact H(sub 2)-norm of a certain subsystem subject to robust stability in terms of H-infinity constraints and a minimal number of system assumptions. The derived algorithm is based on a differentiable scalar time-domain penalty function to represent the H-infinity constraints in the overall optimization. The scheme is capable of handling multiple plant conditions and hence multiple performance criteria and H-infinity constraints and incorporates additional constraints such as fixed-order and/or fixed structure controllers. The defined penalty function is applicable to any constraint that is expressible in form of a real symmetric matrix-inequity.

Ly, Uy-Loi↗

On Anomaly Detection for Transactive Energy Systems with Competitive Market

Two anomaly-detection criteria are proposed for transactive energy systems with competitive markets. Participants of transactive energy systems seek an optimal power allocation through hybrid economic-control methods to facilitate the integration of various types of distributed energy resources to power distribution systems. In transactive energy systems, every participant is assumed to be a rational entity, and consumers have diminishing marginal utility and suppliers have increasing marginal cost. With the first proposed anomaly-detection criterion, the monotonicity of marginal cost and marginal utility are examined. The impact of line flow constraints is also taken into consideration. Then, the second anomaly-detection criterion is proposed for TESs with marginal cost and marginal utility which change faster than a certain rate. The second criterion is more accurate than the first one for TES with marginal cost and marginal utility which change faster than a certain rate, but it requires the knowledge of that rate. Neither criteria requires more data than those necessary to find the optimal power allocation and the market-clear price in a transactive energy system. Therefore, the proposed criteria do not disclose any more data than necessary. As the monotonicity of marginal cost and marginal utility in a TES with competitive markets results in convex objective functions in an optimization problem and strongly convex ones when marginal cost and marginal utility changes faster than a certain rate, the two detection criteria are also applicable to anomaly detection of general convex optimization problems. Simulations are carried out to show the efficacy of the proposed criteria to detect anomalies caused by cyberattacks.

Wang, Peng↗

Root Influences on Mobilization and Export of Mineral-bound Soil Organic Matter

Biogeochemical cycles within mountainous watersheds are key regulators of ecosystem carbon storage and downstream nutrient loadings, and they have shown to be particularly vulnerable to climate change impacts. Increasing temperature and persistent droughts have already dramatically changed vegetation cover across the mountainous western US, with unknown consequences for soil carbon and nutrient cycles belowground. What remains elusive is to what extent associated changes in root-soil interactions may mobilize the vast pool of organic matter (OM) that has been stabilized by associations with minerals for centuries or millennia. Although plant root-driven OM mobilization from minerals may be a central control on carbon loss and nutrient export, such mechanisms are currently missing from conceptual and numerical models. The overall objective of this Exploratory Project is to identify the biogeochemical mechanisms by which roots destabilize mineral-associated organic matter (MAOM) and the cumulative impact on carbon and nutrient fate. To accomplish this goal, we integrated well-controlled laboratory experiments with in-field measurements and a scalable modeling approach. First, we conducted model system experiments to assess the vulnerability of MAOM to exudate-mediated mechanisms. Our results show that common root exudates effectively destabilize MAOM not only through direct, ligand-driven mobilization mechanisms, but also indirect, microbially-mediated mechanisms relying on secondary metabolites and enzymes. We further found that OM bound to poorly crystalline Fe and Al (hydr)oxides is more vulnerable to exudate-induced destabilization than OM bound to more crystalline phases, particularly in response to direct, ligand-promoted mechanisms. These findings demonstrate that the stability of MAOM is not just a function of their inherent properties, but also will depend in large parts on the ability of plant roots and microbes to produce exudates capable of triggering suitable mobilization mechanisms. We further employed a well-controlled rhizobox approach, combining advanced microsensor and mass spectrometry techniques, to resolve spatiotemporal variations in the composition and availability of exudates along single growing roots of grasses. Our results show that the composition of functionally relevant exudate compounds varies at extremely short time scales, seemingly shifting from ligands such as aromatic acids around root tips to less reactive metabolites such as amino acids around mature root segments. These results suggest a prevalence of direct MAOM mobilization mechanisms around the root tip, while indirect MAOM mobilization strategies may dominate around more mature root segments. Additionally, we utilized microsensor measurements in rhizoboxes to parameterize a rhizosphere (hydro)biogeochemistry reactive transport model (eSTOMP-ROOTS). The resulting model was used to assess how root exudations affects the stability of MAOM. Model simulations show that diel pulses of root exudation are strong enough to cause oscillations in biogeochemical conditions—particularly in pH, oxygen concentrations, and microbial activity— that repeatedly disrupt MAOM. Finally, we assessed field-scale impacts of root-driven MAOM destabilization over short and long time scales. A combination of in-field incubations and field-based characterizations showed that MAOM may not only be vulnerable to seasonal variations in root activity, but also to root-driven weathering over pedogenic time scales. In sum, results from our Exploratory Award highlight the strong control plant roots exert on MAOM mobilization and, thus, on the potential for carbon and nutrient export from watersheds.

54 ENVIRONMENTAL SCIENCES↗

A normal stress subgrid-scale eddy viscosity model in large eddy simulation

The Smagorinsky subgrid-scale eddy viscosity model (SGS-EVM) is commonly used in large eddy simulations (LES) to represent the effects of the unresolved scales on the resolved scales. This model is known to be limited because its constant must be optimized in different flows, and it must be modified with a damping function to account for near-wall effects. The recent dynamic model is designed to overcome these limitations but is compositionally intensive as compared to the traditional SGS-EVM. In a recent study using direct numerical simulation data, Horiuti has shown that these drawbacks are due mainly to the use of an improper velocity scale in the SGS-EVM. He also proposed the use of the subgrid-scale normal stress as a new velocity scale that was inspired by a high-order anisotropic representation model. The testing of Horiuti, however, was conducted using DNS data from a low Reynolds number channel flow simulation. It was felt that further testing at higher Reynolds numbers and also using different flows (other than wall-bounded shear flows) were necessary steps needed to establish the validity of the new model. This is the primary motivation of the present study. The objective is to test the new model using DNS databases of high Reynolds number channel and fully developed turbulent mixing layer flows. The use of both channel (wall-bounded) and mixing layer flows is important for the development of accurate LES models because these two flows encompass many characteristic features of complex turbulent flows.

Horiuti, K.↗

Pilot Testing of a Highly Efficient Pre-combustion Sorbent-based Carbon Capture System

TDA developed and demonstrated a highly efficient pre-combustion carbon capture system. The overall objective of this work was to develop a new sorbent-based pre-combustion carbon capture technology for Integrated Gasification Combined Cycle (IGCC) power plants. In this project our goal was to demonstrate the techno-economic viability of the new technology by 1) demonstrating it in large-scale slipstream tests, and 2) carrying out a high fidelity engineering and cost analysis. TDA’s process used an advanced physical adsorbent that selectively removes CO 2 from coal-derived synthesis gas above the dew point of the gas at temperatures as high as 300°C. The sorbent consists of a mesoporous carbon whose surface was grafted with functional groups that remove CO 2 via a well-known acid-base interaction. As documented in bench-scale experiments and field tests with actual coal gas, the sorbent achieved a very high capacity for CO 2 at temperatures as high as 300°C. The sorbent bound CO 2 more strongly than common physical adsorbents, providing the chemical potential needed for the high temperature operation. However, because CO 2 does not form a true covalent bond with the surface sites (as is the case with chemical absorbents), the sorbent regeneration could be carried out with only a very small energy input. The heat input to regenerate our sorbent was only 4.9 kcal per mol of CO 2 , which is much lower than that for chemical absorbents (e.g., 29.9 kcal/mol CO 2 for sodium carbonate) and was similar to the requirements of physical solvents (e.g., 4 kcal/mol CO 2 for Selexol TM ). Because the sorbent operates above the dew point of the synthesis gas (unlike the Selexol TM process), a higher power cycle efficiency can be achieved. With previous DOE/NETL funding (Contract No. DE-FE-0000469), we demonstrated the techno-economic viability of the technology in bench-scale tests and slipstream demonstrations at the National Carbon Capture Center (NCCC), Wilsonville, Alabama and Wabash River IGCC plant in Terra Haute, Indiana. We demonstrated a stable working CO 2 capacity for over 11,650 cycles with simulated synthesis gas. We also evaluated its performance with actual synthesis gas in two test campaigns at the Wabash River IGCC Plant, Terre Haute, IN and the National Carbon Capture Center (NCCC), Wilsonville, AL. The slipstream tests clearly showed that the actual coal gas constituents and potential contaminants (e.g. trace metals, halides, tars) had no effect on the sorbent’s ability to remove CO 2 (the same sorbent beds were used in both field tests with no sign of deactivation for 2,000 cycles with over 26,750 SCF of gas treated). As expected, due to the high temperature CO 2 removal capability and low energy needed to regenerate the sorbent, the power cycle efficiency with our process was greater than 34% on a higher heating value (HHV) basis; in comparison, the same IGCC plant equipped with the Selexol TM solvent for carbon capture can only achieve 31.4% HHV efficiency. The capital cost for an IGCC system with TDA’s process is estimated as $2,417/kW e , which is 12% lower than that of the IGCC/ Selexol TM process. The levelized cost for electricity including the transport, storage and monitoring (TS&M) cost for CO 2 was calculated as $\$ $92.9/MWh (lowest reported to our knowledge), which is much better than the $105.2/MWh estimated for the IGCC/ Selexol TM process. In this project (DE-FE0013105), TDA Research, in collaboration with our partners Gas Technology Institute (GTI), Illinois Clean Coal Institute (ICCI), University of California, Irvine (UCI), University of Alberta (UOA), Siemens, NCCC and Sinopec advanced the technical maturity of the technology; scaling it up by a factor of 100. We optimized the reactor design using computational fluid dynamics (CFD); using adsorption modeling we improved the pressure swing adsorption (PSA) cycle sequence. We carried out two field test campaigns with a fully-equipped 0.1 MW e prototype unit (for a total of 844 hours) using actual synthesis gas to prove the viability of the new technology. A successful 30 day (707 hrs) evaluation was completed at NCCC under air blown gasification conditions. We demonstrated 97.3% carbon capture at 1,500 SLPM, 93% carbon capture at 1,800 SLPM, and 90% carbon capture at 2,100 SLPM in the NCCC tests. We also demonstrated the system for 137 hours at a Sinopec petrochemical plant under oxygen blown gasification, demonstrating 86% carbon capture at 2,660 SLPM. In collaboration with University of California, Irvine (UCI), we completed a techno-economic analysis (TEA) for TDA’s warm gas cleanup technology integrated to IGCC power plant. The net plant efficiencies (on a coal HHV basis) for the warm gas cleanup cases were estimated to be 34.0% for E-GasTM gasifier, 34.4% for GE gasifier, 33.4 for the Shell gasifier and 34.2 for the TRIG TM gasifier (Cases 2, 4, 6 and 8 in this study) with a catalytic combustor for CO 2 purification, which are significantly higher than those for the Cold Gas Case, or an increase of as much as 12% in the heat rate for Case 2, 6% for Case 4, 9% for Case 6, and 9% for Case 8. The 1st year cost of electricity with the transport, storage and monitoring (TS&M) costs for the CO 2 included was $\$ $129.2/MWh for the E-GasTM gasifier Warm Gas Cleanup Case, $\$ $131.9/MWh for the GE gasifier Warm Gas Cleanup Case, $\$ $146.8/MWh for the Shell Gasifier Warm Gas Cleanup Case, and $\$ $129.9/MWh for the TRIG TM gasifier Warm Gas Cleanup Case. For comparison, the costs for the baseline Cold Gas CO 2 removal with Selexol for the different gasifiers were: $\$ $146.6/MWh for the E-Gas TM gasifier, $\$ $142.2/MWh for the GE gasifier, $\$ $159.0/MWh for the Shell gasifier and $\$ $144.3/MWh for the TRIG TM gasifier. In summary, the costs for our system were 7 to 12% lower than the corresponding Cold Gas Cleanup cases. The results of this techno-economic analysis suggested that TDA’s high temperature PSA-based Warm Gas Clean-up Technology can make a substantial improvement in the IGCC plant thermal performance for achieving near zero CO 2 emissions for E-Gas TM , GE, Shell and TRIG TM gasifier based IGCC power plants. The capital expenses were estimated to be lower than that of Selexol’s™. Taken together, the higher net plant efficiency and lower capital and operating costs resulted in substantial reduction in the cost of carbon capture for the IGCC plant equipped with TDA’s high temperature PSA-based carbon capture system. Finally, in collaboration with Gas Technology Institute (GTI) we completed the environmental health and safety assessment for TDA’s warm gas carbon capture technology.

01 COAL, LIGNITE, AND PEAT↗

Comparing hard and soft prior bounds in geophysical inverse problems

In linear inversion of a finite-dimensional data vector y to estimate a finite-dimensional prediction vector z, prior information about X sub E is essential if y is to supply useful limits for z. The one exception occurs when all the prediction functionals are linear combinations of the data functionals. Two forms of prior information are compared: a soft bound on X sub E is a probability distribution p sub x on X which describeds the observer's opinion about where X sub E is likely to be in X; a hard bound on X sub E is an inequality Q sub x(X sub E, X sub E) is equal to or less than 1, where Q sub x is a positive definite quadratic form on X. A hard bound Q sub x can be softened to many different probability distributions p sub x, but all these p sub x's carry much new information about X sub E which is absent from Q sub x, and some information which contradicts Q sub x. Both stochastic inversion (SI) and Bayesian inference (BI) estimate z from y and a soft prior bound p sub x. If that probability distribution was obtained by softening a hard prior bound Q sub x, rather than by objective statistical inference independent of y, then p sub x contains so much unsupported new information absent from Q sub x that conclusions about z obtained with SI or BI would seen to be suspect.

Backus, George E.↗

Comparing hard and soft prior bounds in geophysical inverse problems

In linear inversion of a finite-dimensional data vector y to estimate a finite-dimensional prediction vector z, prior information about X sub E is essential if y is to supply useful limits for z. The one exception occurs when all the prediction functionals are linear combinations of the data functionals. Two forms of prior information are compared: a soft bound on X sub E is a probability distribution p sub x on X which describes the observer's opinion about where X sub E is likely to be in X; a hard bound on X sub E is an inequality Q sub x(X sub E, X sub E) is equal to or less than 1, where Q sub x is a positive definite quadratic form on X. A hard bound Q sub x can be softened to many different probability distributions p sub x, but all these p sub x's carry much new information about X sub E which is absent from Q sub x, and some information which contradicts Q sub x. Both stochastic inversion (SI) and Bayesian inference (BI) estimate z from y and a soft prior bound p sub x. If that probability distribution was obtained by softening a hard prior bound Q sub x, rather than by objective statistical inference independent of y, then p sub x contains so much unsupported new information absent from Q sub x that conclusions about z obtained with SI or BI would seen to be suspect.

Backus, George E.↗

Benefits of Power and Propulsion Technology for a Piloted Electric Vehicle to an Asteroid

NASA's goal for human spaceflight is to expand permanent human presence beyond low Earth orbit (LEO). NASA is identifying potential missions and technologies needed to achieve this goal. Mission options include crewed destinations to LEO and the International Space Station; high Earth orbit and geosynchronous orbit; cis-lunar space, lunar orbit, and the surface of the Moon; near-Earth objects; and the moons of Mars, Mars orbit, and the surface of Mars. NASA generated a series of design reference missions to drive out required functions and capabilities for these destinations, focusing first on a piloted mission to a near-Earth asteroid. One conclusion from this exercise was that a solar electric propulsion stage could reduce mission cost by reducing the required number of heavy lift launches and could increase mission reliability by providing a robust architecture for the long-duration crewed mission. Similarly, solar electric vehicles were identified as critical for missions to Mars, including orbiting Mars, landing on its surface, and visiting its moons. This paper describes the parameterized assessment of power and propulsion technologies for a piloted solar electric vehicle to a near-Earth asteroid. The objective of the assessment was to determine technology drivers to advance the state of the art of electric propulsion systems for human exploration. Sensitivity analyses on the performance characteristics of the propulsion and power systems were done to determine potential system-level impacts of improved technology. Starting with a "reasonable vehicle configuration" bounded by an assumed launch date, we introduced technology improvements to determine the system-level benefits (if any) that those technologies might provide. The results of this assessment are discussed and recommendations for future work are described.

Mercer, Carolyn R.↗

Benefits of Power and Propulsion Technology for a Piloted Electric Vehicle to an Asteroid

NASA s goal for human spaceflight is to expand permanent human presence beyond low Earth orbit (LEO). NASA is identifying potential missions and technologies needed to achieve this goal. Mission options include crewed destinations to LEO and the International Space Station; high Earth orbit and geosynchronous orbit; cis-lunar space, lunar orbit, and the surface of the Moon; near-Earth objects; and the moons of Mars, Mars orbit, and the surface of Mars. NASA generated a series of design reference missions to drive out required functions and capabilities for these destinations, focusing first on a piloted mission to a near-Earth asteroid. One conclusion from this exercise was that a solar electric propulsion stage could reduce mission cost by reducing the required number of heavy lift launches and could increase mission reliability by providing a robust architecture for the long-duration crewed mission. Similarly, solar electric vehicles were identified as critical for missions to Mars, including orbiting Mars, landing on its surface, and visiting its moons. This paper describes the parameterized assessment of power and propulsion technologies for a piloted solar electric vehicle to a near-Earth asteroid. The objective of the assessment was to determine technology drivers to advance the state of the art of electric propulsion systems for human exploration. Sensitivity analyses on the performance characteristics of the propulsion and power systems were done to determine potential system-level impacts of improved technology. Starting with a "reasonable vehicle configuration" bounded by an assumed launch date, we introduced technology improvements to determine the system-level benefits (if any) that those technologies might provide. The results of this assessment are discussed and recommendations for future work are described.

Mercer, Carolyn R.↗

Mars Data Analysis Program

Grant NAGS12158 addressed a major NASA objective concerning the possibility of a palm ocean or large lake in the northern lowlands of Mars. Our overall approach for this study was an analysis of the graben-bounded giant polygons of Utopia Planitia, but specifically those grabens that define circles rather than open polygons. These circular grabens overlie buried impact craters, and the grabens form because of differential compaction of the overlying material over crater rims and floors. Several years ago, I predicted that the graben circles would bound depressions, and that the depths of these depressions would scale with the diameters of the graben circles. These predictions have been verified by earlier analysis. During this one-year grant (with one-year no-cost extension) we greatly increased the sample size and validated the earlier research robustly. What remained unexplained was why most of the graben circles in Utopia Planitia were double. A new model, involving volumetric compaction rather than simply 2-D compaction, satisfactorily explains the double rings and also provides a measure of relative thickness of the cover material burying the craters as a function of radial distance from the center of the Utopia Basin. Only two materials are likely candidates for the compacting cover material: volcanic ash, or wet sediment. The water in the wet sediment is largely responsible for the volumetric compaction; dry ash will compact vertically but experiences very limited lateral shrinkage. Thus the depressions within the circular grabens and the model explaining the double rings strongly favor wet sediment and thus provide evidence in favor of a past body of standing water in the northern lowlands. Publications supported entirely or in part by this grant are listed below.

McGill, George E.↗

An adaptive learning control system for large flexible structures

The objective of the research has been to study the design of adaptive/learning control systems for the control of large flexible structures. In the first activity an adaptive/learning control methodology for flexible space structures was investigated. The approach was based on using a modal model of the flexible structure dynamics and an output-error identification scheme to identify modal parameters. In the second activity, a least-squares identification scheme was proposed for estimating both modal parameters and modal-to-actuator and modal-to-sensor shape functions. The technique was applied to experimental data obtained from the NASA Langley beam experiment. In the third activity, a separable nonlinear least-squares approach was developed for estimating the number of excited modes, shape functions, modal parameters, and modal amplitude and velocity time functions for a flexible structure. In the final research activity, a dual-adaptive control strategy was developed for regulating the modal dynamics and identifying modal parameters of a flexible structure. A min-max approach was used for finding an input to provide modal parameter identification while not exceeding reasonable bounds on modal displacement.

Thau, F. E.↗

Robust detection, isolation and accommodation for sensor failures

The objective is to extend the recent advances in robust control system design of multivariable systems to sensor failure detection, isolation, and accommodation (DIA), and estimator design. This effort provides analysis tools to quantify the trade-off between performance robustness and DIA sensitivity, which are to be used to achieve higher levels of performance robustness for given levels of DIA sensitivity. An innovations-based DIA scheme is used. Estimators, which depend upon a model of the process and process inputs and outputs, are used to generate these innovations. Thresholds used to determine failure detection are computed based on bounds on modeling errors, noise properties, and the class of failures. The applicability of the newly developed tools are demonstrated on a multivariable aircraft turbojet engine example. A new concept call the threshold selector was developed. It represents a significant and innovative tool for the analysis and synthesis of DiA algorithms. The estimators were made robust by introduction of an internal model and by frequency shaping. The internal mode provides asymptotically unbiased filter estimates.The incorporation of frequency shaping of the Linear Quadratic Gaussian cost functional modifies the estimator design to make it suitable for sensor failure DIA. The results are compared with previous studies which used thresholds that were selcted empirically. Comparison of these two techniques on a nonlinear dynamic engine simulation shows improved performance of the new method compared to previous techniques

Emami-Naeini, A.↗

Faint Object Camera imaging and spectroscopy of NGC 4151

We describe ultraviolet and optical imaging and spectroscopy within the central few arcseconds of the Seyfert galaxy NGC 4151, obtained with the Faint Object Camera on the Hubble Space Telescope. A narrowband image including (O III) lambda(5007) shows a bright nucleus centered on a complex biconical structure having apparent opening angle approximately 65 deg and axis at a position angle along 65 deg-245 deg; images in bands including Lyman-alpha and C IV lambda(1550) and in the optical continuum near 5500 A, show only the bright nucleus. In an off-nuclear optical long-slit spectrum we find a high and a low radial velocity component within the narrow emission lines. We identify the low-velocity component with the bright, extended, knotty structure within the cones, and the high-velocity component with more confined diffuse emission. Also present are strong continuum emission and broad Balmer emission line components, which we attribute to the extended point spread function arising from the intense nuclear emission. Adopting the geometry pointed out by Pedlar et al. (1993) to explain the observed misalignment of the radio jets and the main optical structure we model an ionizing radiation bicone, originating within a galactic disk, with apex at the active nucleus and axis centered on the extended radio jets. We confirm that through density bounding the gross spatial structure of the emission line region can be reproduced with a wide opening angle that includes the line of sight, consistent with the presence of a simple opaque torus allowing direct view of the nucleus. In particular, our modelling reproduces the observed decrease in position angle with distance from the nucleus, progressing initially from the direction of the extended radio jet, through our optical structure, and on to the extended narrow-line region. We explore the kinematics of the narrow-line low- and high-velocity components on the basis of our spectroscopy and adopted model structure.

Boksenberg, A.↗

Recursive Branching Simulated Annealing Algorithm

This innovation is a variation of a simulated-annealing optimization algorithm that uses a recursive-branching structure to parallelize the search of a parameter space for the globally optimal solution to an objective. The algorithm has been demonstrated to be more effective at searching a parameter space than traditional simulated-annealing methods for a particular problem of interest, and it can readily be applied to a wide variety of optimization problems, including those with a parameter space having both discrete-value parameters (combinatorial) and continuous-variable parameters. It can take the place of a conventional simulated- annealing, Monte-Carlo, or random- walk algorithm. In a conventional simulated-annealing (SA) algorithm, a starting configuration is randomly selected within the parameter space. The algorithm randomly selects another configuration from the parameter space and evaluates the objective function for that configuration. If the objective function value is better than the previous value, the new configuration is adopted as the new point of interest in the parameter space. If the objective function value is worse than the previous value, the new configuration may be adopted, with a probability determined by a temperature parameter, used in analogy to annealing in metals. As the optimization continues, the region of the parameter space from which new configurations can be selected shrinks, and in conjunction with lowering the annealing temperature (and thus lowering the probability for adopting configurations in parameter space with worse objective functions), the algorithm can converge on the globally optimal configuration. The Recursive Branching Simulated Annealing (RBSA) algorithm shares some features with the SA algorithm, notably including the basic principles that a starting configuration is randomly selected from within the parameter space, the algorithm tests other configurations with the goal of finding the globally optimal solution, and the region from which new configurations can be selected shrinks as the search continues. The key difference between these algorithms is that in the SA algorithm, a single path, or trajectory, is taken in parameter space, from the starting point to the globally optimal solution, while in the RBSA algorithm, many trajectories are taken; by exploring multiple regions of the parameter space simultaneously, the algorithm has been shown to converge on the globally optimal solution about an order of magnitude faster than when using conventional algorithms. Novel features of the RBSA algorithm include: 1. More efficient searching of the parameter space due to the branching structure, in which multiple random configurations are generated and multiple promising regions of the parameter space are explored; 2. The implementation of a trust region for each parameter in the parameter space, which provides a natural way of enforcing upper- and lower-bound constraints on the parameters; and 3. The optional use of a constrained gradient- search optimization, performed on the continuous variables around each branch s configuration in parameter space to improve search efficiency by allowing for fast fine-tuning of the continuous variables within the trust region at that configuration point.

Bolcar, Matthew↗

Main Geomagnetic Field Models from Oersted and Magsat Data Via a Rigorous General Inverse Theory with Error Bounds

The purpose of the grant was to study how prior information about the geomagnetic field can be used to interpret surface and satellite magnetic measurements, to generate quantitative descriptions of prior information that might be so used, and to use this prior information to obtain from satellite data a model of the core field with statistically justifiable error estimates. The need for prior information in geophysical inversion has long been recognized. Data sets are finite, and faithful descriptions of aspects of the earth almost always require infinite-dimensional model spaces. By themselves, the data can confine the correct earth model only to an infinite-dimensional subset of the model space. Earth properties other than direct functions of the observed data cannot be estimated from those data without prior information about the earth. Prior information is based on what the observer already knows before the data become available. Such information can be "hard" or "soft". Hard information is a belief that the real earth must lie in some known region of model space. For example, the total ohmic dissipation in the core is probably less that the total observed geothermal heat flow out of the earth's surface. (In principle, ohmic heat in the core can be recaptured to help drive the dynamo, but this effect is probably small.) "Soft" information is a probability distribution on the model space, a distribution that the observer accepts as a quantitative description of her/his beliefs about the earth. The probability distribution can be a subjective prior in the sense of Bayes or the objective result of a statistical study of previous data or relevant theories.

Backus, George E.↗

The compositional structure and the effects of exothermicity in an unpremixed planar jet flame

Results are presented of direct numerical simulations (DNS) of a randomly perturbed compressible, spatially developing planar jet under the influence of a finite rate Arrhenius chemical reaction of the type F + O yields Product + Heat. The objectives of the simulations are to assess the compositional structure of the flame and to determine the influence of reaction exothermicity by means of statistical sampling of the data generated by DNS. It is shown that even with this idealized kinetics model, the simulated results exhibit features in accordance with experimental data. These results indicate that the Damkoehler number is an important parameter in determining the statistical composition of the reacting field, and that the results are insensitive to the mechanism by which this parameter is varied. It is demonstrated that as the intensity of mixing is increased and the effect of finite rate chemistry is more pronounced, the magnitudes of the ensemble mean and rms of the product mass fraction decrease, and those of the reactants mass fraction increase. Also, at higher mixing rates the joint probability density functions of the reactants' mass fractions shift towards higher values within the composition domain indicating a lower reactedness. These trends are consistent with those observed experimentally and are very useful in portraying the statistical structure of non-equilibrium diffusion flames. The DNS generated data are also utilized to examine the applicability of the 'laminar diffusion flamelet model' in predicting the rate of the reactant conversion with finite rate chemistry. This examination indicates that the bounds of the product formation scale reasonably well with those obtained by the flamelet model. However, in the range of the relatively low values of the Damkoehler numbers considered, the scatter of the results is substantially more than that to be completely determined by the closure.

Steinberger, C. J.↗