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At least 37 records · Page 2

Residuals-based distributionally robust optimization with covariate information

We consider data-driven approaches that integrate a machine learning prediction model within distributionally robust optimization (DRO) given limited joint observations of uncertain parameters and covariates. Our framework is flexible in the sense that it can accommodate a variety of regression setups and DRO ambiguity sets. We investigate asymptotic and finite sample properties of solutions obtained using Wasserstein, sample robust optimization, and phi-divergence-based ambiguity sets within our DRO formulations, and explore cross-validation approaches for sizing these ambiguity sets. Through numerical experiments, we validate our theoretical results, study the effectiveness of our approaches for sizing ambiguity sets, and illustrate the benefits of our DRO formulations in the limited data regime even when the prediction model is misspecified.

97 MATHEMATICS AND COMPUTING↗

Minimizing Timing Jitter’s Impact on Ground-Penetrating Radar Array Coupling Signals

This article presents a novel investigation into the effect of receiver timing jitter on the quality of imaging of ground-penetrating radar systems. We explicitly show the impact of timing jitter throughout an entire example processing pipeline. The process of coupling removal in systems whose receivers have a random Gaussian-distributed jitter with a high standard deviation leaves randomly distributed residue in the radar image. This residue, called jitter-induced coupling noise, extends even into the expected target domain which may cause false alarms. This residue approximately follows a sum of Gaussian and Gamma distributions based on the higher order derivatives of the coupling signal. Once migrated to create an image, the coupling residue is best described by a Weibull distribution. We show that simple filtering does not remove enough residue and propose two preventative design specifications called the linear slope and migrated probability specifications. Antenna and system designers should use these specifications to assess the true severity of coupling signals in a given jitter environment.

47 OTHER INSTRUMENTATION↗

First-Order Hyperbolic System Method for Time-Dependent Advection-Diffusion Problems

A time-dependent extension of the first-order hyperbolic system method for advection-diffusion problems is introduced. Diffusive/viscous terms are written and discretized as a hyperbolic system, which recovers the original equation in the steady state. The resulting scheme offers advantages over traditional schemes: a dramatic simplification in the discretization, high-order accuracy in the solution gradients, and orders-of-magnitude convergence acceleration. The hyperbolic advection-diffusion system is discretized by the second-order upwind residual-distribution scheme in a unified manner, and the system of implicit-residual-equations is solved by Newton's method over every physical time step. The numerical results are presented for linear and nonlinear advection-diffusion problems, demonstrating solutions and gradients produced to the same order of accuracy, with rapid convergence over each physical time step, typically less than five Newton iterations.

Mazaheri, Alireza↗

Design principles for site-selective hydroxylation by a Rieske oxygenase

Rieske oxygenases exploit the reactivity of iron to perform chemically challenging C–H bond functionalization reactions. Thus far, only a handful of Rieske oxygenases have been structurally characterized and remarkably little information exists regarding how these enzymes use a common architecture and set of metallocenters to facilitate a diverse range of reactions. Herein, we detail how two Rieske oxygenases SxtT and GxtA use different protein regions to influence the site-selectivity of their catalyzed monohydroxylation reactions. We present high resolution crystal structures of SxtT and GxtA with the native β-saxitoxinol and saxitoxin substrates bound in addition to a Xenon-pressurized structure of GxtA that reveals the location of a substrate access tunnel to the active site. Ultimately, this structural information allowed for the identification of six residues distributed between three regions of SxtT that together control the selectivity of the C–H hydroxylation event. Substitution of these residues produces a SxtT variant that is fully adapted to exhibit the non-native site-selectivity and substrate scope of GxtA. Importantly, we also found that these selectivity regions are conserved in other structurally characterized Rieske oxygenases, providing a framework for predictively repurposing and manipulating Rieske oxygenases as biocatalysts.

59 BASIC BIOLOGICAL SCIENCES↗

Multiscale and Multiphysics Modeling of Additive Manufacturing of Advanced Materials

The objective of this proposed project is to research and develop a prediction tool for advanced additive manufacturing (AAM) processes for advanced materials and develop experimental methods to provide fundamental properties and establish validation data. Aircraft structures and engines demand materials that are stronger, useable at much higher temperatures, provide less acoustic transmission, and enable more aeroelastic tailoring than those currently used. Significant improvements in properties can only be achieved by processing the materials under nonequilibrium conditions, such as AAM processes. AAM processes encompass a class of processes that use a focused heat source to create a melt pool on a substrate. Examples include Electron Beam Freeform Fabrication and Direct Metal Deposition. These types of additive processes enable fabrication of parts directly from CAD drawings. To achieve the desired material properties and geometries of the final structure, assessing the impact of process parameters and predicting optimized conditions with numerical modeling as an effective prediction tool is necessary. The targets for the processing are multiple and at different spatial scales, and the physical phenomena associated occur in multiphysics and multiscale. In this project, the research work has been developed to model AAM processes in a multiscale and multiphysics approach. A macroscale model was developed to investigate the residual stresses and distortion in AAM processes. A sequentially coupled, thermomechanical, finite element model was developed and validated experimentally. The results showed the temperature distribution, residual stress, and deformation within the formed deposits and substrates. A mesoscale model was developed to include heat transfer, phase change with mushy zone, incompressible free surface flow, solute redistribution, and surface tension. Because of excessive computing time needed, a parallel computing approach was also tested. In addition, after investigating various methods, a Smoothed Particle Hydrodynamics Model (SPH Model) was developed to model wire feeding process. Its computational efficiency and simple architecture makes it more robust and flexible than other models. More research on material properties may be needed to realistically model the AAM processes. A microscale model was developed to investigate heterogeneous nucleation, dendritic grain growth, epitaxial growth of columnar grains, columnar-to-equiaxed transition, grain transport in melt, and other properties. The orientations of the columnar grains were almost perpendicular to the laser motion's direction. Compared to the similar studies in the literature, the multiple grain morphology modeling result is in the same order of magnitude as optical morphologies in the experiment. Experimental work was conducted to validate different models. An infrared camera was incorporated as a process monitoring and validating tool to identify the solidus and mushy zones during deposition. The images were successfully processed to identify these regions. This research project has investigated multiscale and multiphysics of the complex AAM processes thus leading to advanced understanding of these processes. The project has also developed several modeling tools and experimental validation tools that will be very critical in the future of AAM process qualification and certification.

Liou, Frank↗

Attribution of heterogeneous stress distributions in low-grain polycrystals under conditions leading to damage

In high-purity polycrystalline metallic materials, voids tend to favor grain boundaries as nucleation sites due to the elevated stress states produced by granular interactions and the weakened grain boundary from the relative atomic disorder. To quantify the key factors of this elevated stress state, simple compression of a small multi-grain cylinder of body-centered cubic tantalum was simulated using a single crystal plasticity model that incorporates non-Schmid effects. Four increasingly complex synthetic microstructures were created to tractably incorporate grain boundary interactions, and a statistically significant number of combinations were performed by varying the initial crystallographic orientations of the microstructure. Most of these simulations produce the maximum von Mises stress on a grain boundary and less frequently at the multi-grain junctions. To build a statistical model for the maximum von Mises stress at the grain boundary, physically based features that could contribute to the elevated stress state were selected. Then, a learning algorithm based on information theory was used to identify which of these features contributed the most information to the data set. The identified features include a grain’s propensity to accommodate both elastic and plastic deformations and their directional components. The misalignment of the direction of each grain’s mechanical response was found to be strongly correlated to the magnitude of the stress near the grain boundary. For all of the synthetic microstructures, the statistical models produce a residual distribution that is nearly Gaussian with a variance of, at most, 10% of the prior distribution. The successful performance of the statistical model implies the correct identification of the physical features that cause severe stress localization in polycrystalline materials. The statistical models constructed here can be used to formulate a physically motivated void nucleation model which is sensitive to a microstructure’s propensity to produce elevated stress states. As a result, these statistical models also enable the design of material microstructures, in which the crystallographic orientation is chosen to resist void nucleation.

36 MATERIALS SCIENCE↗

Beam test results of the Intermediate Silicon Tracker for sPHENIX

The Intermediate Silicon Tracker (INTT), a two-layer barrel silicon strip tracker, is a key component of the tracking system for sPHENIX at the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory. The INTT is designed to enable the association of reconstructed tracks with individual RHIC bunch crossings. To evaluate the performance of preproduction INTT ladders and the readout chain, a beam test was conducted at the Research Center for Accelerator and Radioisotope Science, Tohoku University, Japan. This paper presents the performance of the INTT evaluated through studies of the signal-to-noise ratio, residual distribution, spatial resolution, hit-detection efficiency, and multiple track reconstruction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Distribution Development for Residual Inventory at the New York West Valley Site - 20400

The New York State Energy Research and Development Authority (NYSERDA) is the owner of the Western New York Nuclear Service Center (WNYNSC), a 1,351 ha site located approximately 48 km south of Buffalo, New York. In 1962, Nuclear Fuel Services, Inc. (NFS) entered into Agreements with the Atomic Energy Commission and New York State to construct the first commercial reprocessing plant of nuclear fuel in the United States. NFS, a private company, built and operated the spent fuel reprocessing plant and waste disposal facilities, processing 640 Mg of spent nuclear fuel from 1966 to 1972 under an Atomic Energy Commission license. Nuclear fuel reprocessing operations ended in 1972 and never reopened, leaving behind radioactive and chemical wastes. Operations led to contamination in a number of facilities and locations. Some of that contamination has migrated from waste disposal zones to other layers, formations, and features on and off the WNYNSC. Phase I decommissioning activities are ongoing and involve the removal of a number of areas and structures that have been associated with contamination. The purpose of this work is to outline the approach for characterizing contamination not associated with disposed wastes, contaminated structures, or specific releases. In this work, the term, residual radiological activity, is used to describe environmental contamination that exists subsequent to the completion of Phase I decommissioning activities, that is not associated with disposed wastes, contaminated structures, or specific releases. Contamination from the Site was quantified relative to data that characterize the concentrations of radionuclides that exist in background. Background concentrations are those present in the area but having no influence from Site related activities. The existence of residual radiological activity that is elevated relative to background has the potential to contribute to future risks to human health and the environment. As a consequence, the residual inventory information is used to inform the West Valley Probabilistic Performance Assessment (PPA) model to characterize potential future risks to human health and the environment. The centralized West Valley Data Management System (DMS) was the source of information for the data assembled in this analysis. The DMS is a fairly large compilation consisting of thousands of records from investigation studies, with sample dates ranging from 1990 to present. Samples from monitoring wells, boreholes, geoprobe studies, surface water, surface soils, storm water outfalls, ventilation stack filters, plant and animal tissues, and more are included in the DMS. Results are typically reported in units of activity per unit volume. For the purpose of the analyses presented here, all results were converted into consistent units of pCi per unit volume. Since 1990, data have been collected from various locations across the WNYNSC at different times with varying frequency over the course of several decades. As a consequence, a number of potential issues can arise with respect to the assembly of a dataset that is deemed adequate for the characterization of residual radiological activity. These issues were assessed and resolved to the extent possible through careful consideration of the properties of the distributions. The intent was to use data which characterize the current state of the Site. Radionuclides can be designated to one of several groups depending on their origin. In this work the groups considered were 1) Naturally Occurring Radioactive Material (NORM), 2) fallout, and 3) Other (including power plant, medical research, etc). This grouping is a useful construct with respect to the interpretation of fixed laboratory results. For example, NORM radionuclides that exist within a decay chain should have approximately equivalent distributions of concentrations if they are representative of background conditions. Insights such as these can be used as a check to identify sample results that need to be further investigated or omitted due to issues associated with reported results from fixed laboratory analyses. This type of analysis provided a foundation for the assessment of the adequacy of sample results for use in subsequent components of an assessment. The general process for the assessment of residual radiological contamination at the Site consists of a sequence of several steps. First, for each analyte, several statistical tests were performed to assess the weight of evidence against the null hypothesis that the mean of the distribution of concentrations was equal to zero. If the mean of the distribution of concentrations for a given radionuclide was not found to be greater than zero, then it was removed from consideration as a component of the residual radiological contamination. If there was significant evidence to reject the hypothesis of the mean being equal to zero, the second step was to compare the distribution of the data from the Site to that of the corresponding background. A suite of tests was used to compare the distributions of the site and background data. The results of these tests were collectively used to determine if site data are elevated relative to background. The third step was to develop distributions using a Bayesian framework to characterize the distribution of mean of the increment present above background for each of the radionuclides. The Bayesian model implemented allowed for the comparison of site-specific records to background concentrations to better approximate contamination attributed to the Site. A final screening step was employed for radionuclides that exceed background. This screening step compared 95% upper confidence limits (UCLs) from the increment distribution developed in the previous step to the risk screening levels. This approach yields a list of analytes that were determined to be elevated relative to background.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Residual stress in high modulus carbon fibers

The modulus and residual strain in carbon fibers are measured by successively electrochemically milling away the fiber surface. Electrochemical etching is found to remove the carbon fiber surface very uniformly, in contrast to air and wet oxidation. The precision of fiber diameter measurements is improved by using a laser diffraction technique instead of optical methods. More precise diameter measurements reveal that past correlations of diameter and fiber modulus are largely measurement artifact. The moduli of most carbon fibers decrease after the outer layers of the fibers are removed. Owing to experimental difficulties, the moduli and strengths of the fibers at their centers are not determined, and moduli are estimated on the basis of microstructure. The calculated residual stresses are found to be insensitive to these moduli estimates as well as the exact form of regression equation used to describe the moduli and residual strain distributions. Axial compressive residual stresses are found to be very high for some higher modulus carbon fibers. It is pointed out that the compressive stress makes the fibers insensitive to surface flaws when loaded in tension but it may initiate failure by buckling when loaded in compression.

Chen, K. J.↗

Characterization of Residual Stress Effects on Fatigue Crack Growth of a Friction Stir Welded Aluminum Alloy

An on-line compliance-based method to account for residual stress effects in stress-intensity factor and fatigue crack growth property determinations has been evaluated. Residual stress intensity factor results determined from specimens containing friction stir weld induced residual stresses are presented, and the on-line method results were found to be in excellent agreement with residual stress-intensity factor data obtained using the cut compliance method. Variable stress-intensity factor tests were designed to demonstrate that a simple superposition model, summing the applied stress-intensity factor with the residual stress-intensity factor, can be used to determine the total crack-tip stress-intensity factor. Finite element, VCCT (virtual crack closure technique), and J-integral analysis methods have been used to characterize weld-induced residual stress using thermal expansion/contraction in the form of an equivalent delta T (change in local temperature during welding) to simulate the welding process. This equivalent delta T was established and applied to analyze different specimen configurations to predict residual stress distributions and associated residual stress-intensity factor values. The predictions were found to agree well with experimental results obtained using the crack- and cut-compliance methods.

Newman, John A.↗

A comprehensive study of non-adaptive and residual-based adaptive sampling for physics-informed neural networks

Physics-informed neural networks (PINNs) have shown to be effective tools for solving both forward and inverse problems of partial differential equations (PDEs). PINNs embed the PDEs into the loss of the neural network using automatic differentiation, and this PDE loss is evaluated at a set of scattered spatio-temporal points (called residual points). The location and distribution of these residual points are highly important to the performance of PINNs. However, in the existing studies on PINNs, only a few simple residual point sampling methods have mainly been used. Here, we present a comprehensive study of two categories of sampling for PINNs: non-adaptive uniform sampling and adaptive nonuniform sampling. We consider six uniform sampling methods, including (1) equispaced uniform grid, (2) uniformly random sampling, (3) Latin hypercube sampling, (4) Halton sequence, (5) Hammersley sequence, and (6) Sobol sequence. We also consider a resampling strategy for uniform sampling. To improve the sampling efficiency and the accuracy of PINNs, we propose two new residual-based adaptive sampling methods: residual-based adaptive distribution (RAD) and residual-based adaptive refinement with distribution (RAR-D), which dynamically improve the distribution of residual points based on the PDE residuals during training. Hence, we have considered a total of 10 different sampling methods, including six non-adaptive uniform sampling, uniform sampling with resampling, two proposed adaptive sampling, and an existing adaptive sampling. We extensively tested the performance of these sampling methods for four forward problems and two inverse problems in many setups. Our numerical results presented in this study are summarized from more than 6000 simulations of PINNs. Here, we show that the proposed adaptive sampling methods of RAD and RAR-D significantly improve the accuracy of PINNs with fewer residual points for both forward and inverse problems. Furthermore, the results obtained in this study can also be used as a practical guideline in choosing sampling methods.

97 MATHEMATICS AND COMPUTING↗

Mechanisms of paint bake response in resistance spot-welded first and third generation AHSS

Implementation of 3rd generation advanced high strength steels (3GAHSS) in automotive structures requires careful consideration of joining process implications. Due to the presence of increased carbon equivalent in 3GAHSS such as 980 HF relative to commonly-applied 1st generation AHSS such as 980 DP, the resultant properties of the weld nugget and heat affected zones in resistance spot welded must be engineered to provide consistent and acceptable performance, specifically in cross-tension loading mode. Although the as-welded cross-tension strength (CTS) of 980 HF is less than 980 DP, there is a significant improvement of the CTS after paint baking in 980 HF welds. 980 DP steel welds do not exhibit such marked improvement upon baking. The mechanism of the strong and beneficial effect of paint baking on 980 HF in comparison to 980 DP is discussed in light of its effect on residual stress distributions and microstructures. Although residual stress (strain) reduction is observed via synchrotron x-ray diffraction for all tested steels, this effect is demonstrated as secondary to the performance restoration of the weld joint in cross tension. High-resolution electron channeling contrast imaging (ECCI) micrographs reveal that paint baking affects a more beneficial degree of martensite tempering in 980 HF as compared to 980 DP. The martensite tempering is also evidenced by both a reduction in nano-hardness of critical microstructural features and re-emergence of ductile fracture behavior following the paint baking process. The tempering of martensite is concluded to be the dominant mechanism in improving cross tension strength of 3GAHSS welds following paint baking.

36 MATERIALS SCIENCE↗

Microstructure and Residual Stress in Functionally Graded 316L Stainless Steel/Inconel 625 Alloys Fabricated by Direct Energy Deposition

Functionally graded materials (FGMs) provide a unique solution to combine distinct properties within a single component to enhance its overall performance. Understanding the microstructure and residual stress distribution is particularly important as the material dissimilarity in FGMs can result in high residual stress that affects the mechanical integrity of structural components. Here, this work aims to study the microstructure and residual stress of additively manufactured FGMs and the effects of isothermal annealing. In this study, 316L stainless steel/Inconel 625 FGMs were built by direct energy deposition, and characterized by optical and electron microscopy as well as synchrotron-based X-ray diffraction. Our study reveals that thermal annealing at 500°C for 3 h has minimal effects on the microstructure and chemistry of the graded materials, but effectively relieves the residual stress and leads to a uniform distribution of residual stress.

36 MATERIALS SCIENCE↗

Manganese effects on plant residue decomposition and carbon distribution in soil fractions depend on soil nitrogen availability

Recent studies have highlighted the critical role of manganese (Mn) in plant litter decomposition and soil organic carbon (C) cycling in forest ecosystems. Long term nitrogen (N) deposition and N fertilization can increase soil acidity and mobilize bioavailable Mn (Mn 2+ ) in soil. However, no studies have examined the interactive effect of N and Mn fertilization on litter decomposition and carbon distribution in agricultural soils, despite agroecosystems being subject to both N and Mn management. We hypothesized that increased soil N and Mn availability would accelerate plant residue decomposition and transfer of its C to mineral-associated organic matter (MAOM), and that the combined effect of Mn and N enrichment would be greater than the individual effect. Here, we conducted a laboratory incubation experiment by adding 13 C-labeled residue of perennial grass Glyceria striata (Lam.) to agricultural soils that had received 225 kg N ha –1 yr –1 for 27 years (N 1 ) and comparable soils that received no N (N 0 ). Before the experiment, these soils also received three levels of dissolved Mn 2+ , designated M 0 (no additional Mn), M 1 (50 mg kg –1 ), or M 2 (250 mg kg –1 ). We measured total CO 2 production as well as distribution of 13 C from the residue into CO 2 , particulate organic matter (POM), MAOM, and dissolved organic carbon (DOC) over a 1-year period. Manganese amendments significantly increased CO 2 production from residue decomposition in the N 1 soil, but no such effect was observed in the N 0 soil. Manganese also accelerated the loss of residue-derived C from POM and DOC, but increased its recovery in MAOM. However, the positive effect of added Mn in decomposition and recovery in MAOM in the presence of N fertilization occurred only during the initial 30-day decomposition period, where M 2 showed a 12% increase in cumulative CO 2 production from residue, 8% increase in POM loss, and 43% increase in recovery of residue C in MAOM compared to M 0 . For M 1 , only CO 2 emission from residue was significantly higher than Mo during this period. At 365 days M 2 showed 8% increase in CO 2 production, 1% increase in POM loss, and 16% increase in recovery of residue C in MAOM compared to M 0 , but none of these were statistically significant (p < 0.05). This study adds to the growing evidence that increasing Mn availability enhances plant litter decomposition. However, the occurrence and magnitude of Mn-induced stimulation of decomposition is context specific. Further investigation with greater temporal resolution, involving a multitude of litter and soil types and including microbial compositional and functional characterization, is recommended to fully elucidate the interactive role of Mn and N on C cycling.

59 BASIC BIOLOGICAL SCIENCES↗

In situ measurement of three-dimensional intergranular stress localizations and grain yielding under elastoplastic axial-torsional loading

The three-dimensional grain-averaged response of solid bar samples under non-proportional (NP) elastoplastic axial-torsional loading was investigated using in situ high energy diffraction microscopy (HEDM) and companion crystal plasticity finite element (CPFE) modeling. Important stress metrics including applied shear (σ θZ ) and axial (σ ZZ ) stress tensor components, stress and stress deviator tensor invariants (I 1 , J 2 , and J 3 ), von Mises equivalent stress (σ$^{grain}_{VM}$), maximum resolved shear stress (mRSS), stress triaxiality (η), and lode angle parameter ($\barθ$) values were tracked for ~300 grains under two different loading conditions: (1) Torsion-dominated loading (low NP) and (2) Tension-torsion loading (high NP) in equiatomic NiCoCr, a representative multicomponent face-centered cubic (FCC) superalloy. Overall, significant stress localizations existed within both samples as evidenced by the radial dependence of grain-resolved σ θZ , σ$^{grain}_{VM}$, and J 2 ; by comparison, I 1 , J 3 , η, and $\barθ$ metrics did not show discernible trends within the volume. These stress localizations reveal a complex interplay between axial and shear stress components (e.g., stress coupling) resulting in grain yielding near the sample surface largely driven by shear stress, whereas internal grain yielding was largely accommodated by axial stress. Grain-resolved stress localization trends were described well by the CPFE model, although some discrepancies in magnitude occurred, particularly for volumetric stress metrics (I 1 and η) due to initial type II residual stress distributions. The superposition of initial residual stress states onto CPFE grain-resolved data significantly improved model accuracy for η. This suggests that residual stresses more strongly influence the simulation of volumetric rather than deviatoric (yield) stress metrics.

36 MATERIALS SCIENCE↗

Residual circulations calculated from satellite data: Their relations to observed temperature and ozone distributions

Monthly mean residual circulations were calculated from eight years of satellite data. The diabatic circulation is usually found to give a good approximation to the residual circulation, but this is not always the case. In particular, an example is shown at 60 deg S and 30 mbar where the diabatic and residual circulations show very different annual variations. Correlations between the vertical component of the residual circulation and temperature and ozone were computed. The computations indicate that yearly variations of temperatures in the tropics are under radiative control, except during stratospheric warmings. Interannual variations in seasonal mean temperatures are shown to be under dynamical control everywhere. Correlations between seasonal means of the vertical component of the residual circulation and ozone mixing ratios are consistent with what would be expected from the ozone variations being due to differences in the ozone transport, although transport effects cannot easily be distinguished from photochemical effects above the altitude of the ozone mixing ratio peak. Finally, variations in total ozone are examined in comparison with residual circulation variations. A one to two month phase lag is seen in the annual variation in the total ozone at 60 deg N with respect to the maximum downward residual motions. This phase lag is greater at 60 deg N than at 60 deg S. There is evidence at 60 deg S of a greater downward trend in the mean zonal ozone maxima than there is in the minima. A decreasing trend in the maximum descending motion is seen to accompany the ozone trend at 60 deg S.

Geller, Marvin A.↗