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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Improving robustness for model discerning synthesis process of uranium oxide with unsupervised domain adaptation

The quantitative characterization of surface structures captured in scanning electron microscopy (SEM) images has proven to be effective for discerning provenance of an unknown nuclear material. Recently, many works have taken advantage of the powerful performance of convolutional neural networks (CNNs) to provide faster and more consistent characterization of surface structures. However, one inherent limitation of CNNs is their degradation in performance when encountering discrepancy between training and test datasets, which limits their use widely. The common discrepancy in an SEM image dataset occurs at low-level image information due to user-bias in selecting acquisition parameters and microscopes from different manufacturers. Therefore, in this study, we present a domain adaptation framework to improve robustness of CNNs against the discrepancy in low-level image information. Furthermore, our proposed approach makes use of only unlabeled test samples to adapt a pretrained model, which is more suitable for nuclear forensics application for which obtaining both training and test datasets simultaneously is a challenge due to data sensitivity. Through extensive experiments, we demonstrate that our proposed approach effectively improves the performance of a model by at least 18% when encountering domain discrepancy, and can be deployed in many CNN architectures.

scanning electron microscopy↗
DOE OSTI2018

A sub-sampled approach to extremely low-dose STEM

The inpainting of deliberately and randomly sub-sampled images offers a potential means to image specimens at a high resolution and under extremely low-dose conditions (≤1 e - /Å 2 ) using a scanning transmission electron microscope. We show that deliberate sub-sampling acquires images at least an order of magnitude faster than conventional low-dose methods for an equivalent electron dose. More importantly, when adaptive sub-sampling is implemented to acquire the images, there is a significant increase in the resolution and sensitivity which accompanies the increase in imaging speed. Lastly, we demonstrate the potential of this method for beam sensitive materials and in-situ observations by experimentally imaging the node distribution in a metal-organic framework.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

On‐line discrimination of storage shelf‐life and prediction of post‐harvest quality for strawberry fruit by visible and near infrared spectroscopy

Abstract Quick assessment of storage time is important for the guarantee of fruit shelf‐life. On‐line discrimination of refrigerated storage time and prediction of post‐harvest quality for strawberry fruit was carried out by visible and near‐infrared (Vis/NIR) spectroscopy. For the classification of samples with storage time of 1, 3, 5, and 7 days, partial least square discriminant analysis (PLS‐DA) achieved correct classified rates of 93.3–97.4% in prediction based on selected wavelengths obtained by competitive adaptive reweighted sampling (CARS) at speeds of 0.05, 0.10, and 0.15 m/s. Moreover, for prediction of soluble solids content (SSC) in strawberry, the determination coefficient ( r p 2 ), root mean square error of prediction (RMSEP), and RPD value obtained by PLS coped with CARS at fruit moving speed of 0.10 m/s was 0.733, 0.699 °Brix and 1.96, respectively. Overall, this study indicates that Vis–NIR spectroscopy offers the potential as an on‐line tool for quality assurance of strawberry fruit. Practical applications Visible and near‐infrared (Vis/NIR) spectroscopy is a very attractive technique for nondestructive evaluation of quality of food products. Strawberry has an extremely short shelf‐life which is estimated to be less than 5 days. Rapid identification its postharvest storage time is essential for the evaluation of its shelf‐life. Based on the results reported here, Vis–NIR has the potential for on‐line monitoring of postharvest storage time and post‐harvest quality for strawberry fruit in real situation.

Shen, Fei↗
DOE OSTI2020

GIS-Based Modeling of Contaminated Soil Volumes at Multiple Sites in the Formerly Utilized Sites Remedial Action Program - 20149

The remediation of hazardous, toxic, and radioactive waste (HTRW) sites produces cost-related risks associated with the estimation of contaminated soil or debris volumes. Historical risk-management techniques include cost contingencies to cover volume uncertainties that affect project budgeting and decision-making. The Buffalo District teamed with project partners to lessen volume uncertainty and reduce project risks at multiple HTRW sites managed under the Formerly Utilized Sites Remedial Action Program (FUSRAP). Historical remedial investigations under FUSRAP commonly identified the presence of radiological material in site media, the associated human health risk, and then areas of remediation. To manage remedial execution and reduce risk, pre-design or remediation-phase sampling essentially 'chased' contamination, which was not conducive to efficient predictive budgeting derived from Feasibility Study (FS) cost analyses. The Buffalo District first optimized their approach to better understand volume uncertainty by utilizing the Argonne National Laboratory's Bayesian Approaches for Adaptive Spatial Sampling (BAASS) software [1]. BAASS processed soft data (e.g., gamma walk-over data) and spatial sampling data to estimate the lateral extent of contaminated soil irrespective of depth (i.e., gross contamination extent) and define areas of contaminant uncertainty. The software performed a binary transformation of contaminant concentrations at all sampling points based upon remedial action goals or a sum of ratios approach (i.e., clean, impacted, or range of impacts in soil). The model produced two-dimensional (horizontal) contaminant probability contours and statistical uncertainty in the sampling coverage and resulting contaminant extents. This method was translated vertically by partitioning the sampling data into depth brackets that produced a stacked representation of contaminant extents and uncertainty in the subsurface (i.e., similar to construction lifts). The results commonly led to a better understanding of project uncertainty and the need for sampling strategies that produce high-confidence soil volumes, which control costs. The BAASS-based delineations were eventually replaced by Empirical Bayesian Kriging (EBK) methods available in ArcGIS Spatial or 3D Analysts [2]. The EBK method calculates contaminant probability zones derived from user-controlled semivariograms of the spatial datasets. The resulting probability zones (e.g., 50% or 80% of contaminant probability) represent the two-dimensional surface delineation of the overall horizontal remedial area, similarly to BAASS. However, unlike BAASS, the vertical sampling data within these probability zones became vertical control points to contour a subterranean surface that connects subsurface points to the land-surface delineations of contamination. The resulting representation of horizontal and vertical impacts within an enclosed envelop (volume) of soil included uncertainty distributions that are used to plan uncertainty-reduction sampling. These data-driven and math-based models of three-dimensional sampling results produced well-bounded remedial volumes for project planning and better uncertainty predictions during project budgeting. The EBK method was applied to several FUSRAP sites managed by the Buffalo District and compared to less rigorously modeled sites previously remediated by the District. The comparison of modeled to actual remediated volumes provide a basis for validating the volume-estimation method. This comparison is important to ensure modeled volumes match physical boundaries of site remediation. FUSRAP sites with denser investigative sampling and lesser volume uncertainty proved useful in remedial planning and contracting. The Buffalo District noted that historical sites with sparser sampling arrays had greater disparity between estimated volumes and final remedial volumes. The benefit achieved over the cost of detailed soil sampling appears positive for FUSRAP projects, especially where impacts vary widely and appear unbounded by investigation-phase sampling. The subsequent Empirical Bayesian Kriging of contamination coupled with vertical contouring for soil estimations reduces uncertainty in soil volumes or indicates where sampling is required to reduce uncertainty, which together optimize remedial planning and budgeting. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1979

On adaptive modal control of large flexible spacecraft

A recently developed strategy for adaptive sampled-data control of distributed parameter systems based on a plant modal expansion description and modal simultaneous identification and regulation algorithms is presented with frequent reference to the annular momentum control device (AMCD) test example. The requirements of observation spillover reduction and modal eigenvector shape prespecification, which are especially crucial to the proposed adaptive control strategy, are addressed. Individual low pass time filtering of sensed AMCD particle displacements is proposed for observation spillover reduction. A layered scheme incorporating 'eigenvector' shape improvement is outlined to combat the expansion basis prespecification requirement.

Johnson, C. R., Jr.↗
NASA NTRS2012

Adaptation of a Filter Assembly to Assess Microbial Bioburden of Pressurant Within a Propulsion System

A report describes an adaptation of a filter assembly to enable it to be used to filter out microorganisms from a propulsion system. The filter assembly has previously been used for particulates greater than 2 micrometers. Projects that utilize large volumes of nonmetallic materials of planetary protection concern pose a challenge to their bioburden budget, as a conservative specification value of 30 spores per cubic centimeter is typically used. Helium was collected utilizing an adapted filtration approach employing an existing Millipore filter assembly apparatus used by the propulsion team for particulate analysis. The filter holder on the assembly has a 47-mm diameter, and typically a 1.2-5 micrometer pore-size filter is used for particulate analysis making it compatible with commercially available sterilization filters (0.22 micrometers) that are necessary for biological sampling. This adaptation to an existing technology provides a proof-of-concept and a demonstration of successful use in a ground equipment system. This adaptation has demonstrated that the Millipore filter assembly can be utilized to filter out microorganisms from a propulsion system, whereas in previous uses the filter assembly was utilized for particulates greater than 2 micrometers.

Benardini, James N.↗
DOE OSTI2021

Quantifying Properties for a Mechanistic, Predictive Understanding of Aqueous Impact on Aging of Medium and Low Voltage AC and DC Cabling in Nuclear Power Plants

To address the gap in knowledge in understanding degradation in relevant service conditions, this project aimed to develop a mechanistic, predictive model of medium and low voltage cable failure based on the primary environmental degradation parameters of aqueous immersion time, temperature, and the oxidation extent. To do so, we took a two-fold approach toward evaluating degradation as related to the aqueous condition. First, we evaluated the chemical, mechanical, and electrical properties of polymers that comprise the cabling insulation under varied aqueous conditions at different temperatures. Secondly, we evaluated the performance of insulation materials under similar accelerated aging conditions in addition to the dielectric breakdown of the cabling under submersion conditions. Thermal oxidation and immersion of LDPE thin films were done using a Parr vessel and the extent of oxidation was monitored using the carbonyl index from ATR-FTIR spectrum, a ratio quantifying the carbonyl functionality produced on the LDPE film surface. Increasing the temperature, oxidation time, and oxygen pressure increased the water-vapor permeability and the carbonyl content. Thermogravimetric analysis of the films confirmed that there is indeed an initial weight loss of the smaller molecular weight molecules and volatiles. At higher temperatures, there is a secondary mass loss. Up to 70°C, the mass loss curves were similar until 80°C, when the aged films decreased at a much greater rate with respect to increasing temperature. This was seen in the 10, 50, 90% weight loss temperatures. The mechanical properties of sheet PP and HDPE as well as injection molded LDPE, HDPE, HDPP dog bones were plotted with respect to the time spent in the Parr vessel during thermal oxidation. For the sheet PP and HDPE, the UTS and the modulus of elasticity decreased while the elongation increased. The injection-molded LDPE, HDPE, and HDPP dog bones experienced a similar trend where the changes in the properties were within experimental uncertainty. This analysis of LDPE in dry and immersive oxygen-rich environments is an important baseline for future experiments looking at other degradation mechanisms. A predictive aging model for low-density polyethylene insulative cable housings was developed. This model revealed a combination of physical and chemical processes which lead to an increase in permeability and a decrease in strength of the insulator. In creating this predictive model, a gap of knowledge in the literature was revealed in two areas: understanding how the crystallinity of a polymer changes with time and visualizing the predicted pores formed through the insulator which leads to failure. Developing and using an adapted ATR-FTIR method, crystallinity was monitored and compared to bulk crystallinity found via DSC. Inhomogeneity in crystallinity changes were observed but the FTIR method but was found to be less reliable. Pore visualization was found utilizing electrical impedance spectroscopy saturated aged polyethylene films with synthesized citrate-capped gold nanoparticles, and chloroauric acid precursor. results indicate a decreasing impedance of the polyethylene films caused by the transport of ions through the film. SEM imaging was then performed for elemental analysis of the films and counter electrodes for the presence of ions. Chloride and gold ions were detected; however, no nanoparticles were found. This gives an estimated pore size of at least 0.3 nm through the aged film. Cyclic submergence of polyethylene and polypropylene in aqueous solutions of copper sulfate and Harrison’s solution were examined. It was discovered that aging in these mixed conditions and at 90°C did cause a small, yet significant increase to tensile strength for both unaged polyethylene and polypropylene. The PE and PP in cycled and submerged conditions did not have tensile strengths significantly different from dry-aged after 16 weeks. For both solutions, it was determined that capacitance increases with both water tree depth and cable temperature and is relatively independent of changing water tree AR. As for resistance, there is no apparent change between depth percentages of 10 and 80 for both solutions. This is because the water tree has not yet entered the conductor and thus there is no shorting current flowing through the tree yet. Between 80 and 100% water tree depth, it is observed that for both solutions there is a rapid decrease in resistance because the tree is now impacting the conductor shield and allowing shorting current to flow through it. The relationship between resistance and temperature was found to be inversed. As temperature increases, resistance decreases for both water tree solutions with distilled water having the most apparent difference across the range of temperatures simulated. With regards to water tree AR, resistance was found to be relatively independent at depth percentages of 10, 50, and 70, but there was some relationship at 100% depth for both solutions. At this depth, as water tree AR increased, resistance was found to also increase. Through the examination of voltage and electric field distribution plots, it was confirmed for EPR cables that increasing water tree depth leads to increasing distortion. The increase in shorting current at 100% depth for aqueous copper sulfate compared to distilled water was also visualized. Lastly, the relationship between shorting current and temperature for narrow water trees was visualized and validated using the distribution plots. This study has led to a better understanding of the effect of cable temperature, water tree solution, and geometry of the tree region on cable degradation. Furthermore, this study has documented simulation results of water tree degradation in EPR MV cables, which had been previously lacking in information. Future work in this area will add frequency into the mix and examine what effect it has on the rate of cable degradation as a result of water treeing. To compliment the work being carried by UMD on different polymer chemistries, harvested medium voltage (MV) cables were selected for accelerated aging study at ORNL. These medium voltage cables are representative of the vintages and materials that are currently in use at existing nuclear power plants (NPPs). These cables were immersed in water at 90°C and energized for a period of two years at elevated voltage. Partial discharge was measured during this period of time to track potential degradation. Unfortunately, due to the absence of failure, the extent of integration between the UMD techniques and the harvested MV insulation was limited. However, based on the findings and from the UMD research in the previous sections on polyethylene and polypropylene, follow-on characterization for harvested MV cable insulation should focus on sample preparation to take advantage of the UMD techniques to better understand mechanistic degradation in MV cable insulations. This would include: 1.) Utilization of solutions and impedance measurement insulation to track permeability in harvested and accelerated aging insulation samples, 2.) Adaptation of gold nanoparticle synthesis for electrical impedance spectroscopy with supporting SEM characterization to study pore formation in harvested and accelerated aged insulation samples, & 3.) ATR-FTIR crystallinity with multiple temperature dependent harvested MV cable insulation under different air and submerged accelerated aging. In addition, low voltage dielectric spectroscopy and high voltage dissipation factor, tan δ, could be implemented as a condition monitoring tool for harvested MV cable insulation in submerged environments.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1987

Differential sampling for fast frequency acquisition via adaptive extended least squares algorithm

This paper presents a differential signal model along with appropriate sampling techinques for least squares estimation of the frequency and frequency derivatives and possibly the phase and amplitude of a sinusoid received in the presence of noise. The proposed algorithm is recursive in mesurements and thus the computational requirement increases only linearly with the number of measurements. The dimension of the state vector in the proposed algorithm does not depend upon the number of measurements and is quite small, typically around four. This is an advantage when compared to previous algorithms wherein the dimension of the state vector increases monotonically with the product of the frequency uncertainty and the observation period. Such a computational simplification may possibly result in some loss of optimality. However, by applying the sampling techniques of the paper such a possible loss in optimality can made small.

Kumar, Rajendra↗
NASA NTRS2018

Greedy Sampling and Incremental Surrogate Model-Based Tailoring of Aeroservoelastic Model Database for Flexible Aircraft

This paper presents a data analysis and modeling framework to tailor and develop linear parameter-varying (LPV) aeroservoelastic (ASE) model database for flexible aircrafts in broad 2D flight parameter space. The Kriging surrogate model is constructed using ASE models at a fraction of grid points within the original model database, and then the ASE model at any flight condition can be obtained simply through surrogate model interpolation. The greedy sampling algorithm is developed to select the next sample point that carries the worst relative error between the surrogate model prediction and the benchmark model in the frequency domain among all input-output channels. The process is iterated to incrementally improve surrogate model accuracy till a pre-determined tolerance or iteration budget is met. The methodology is applied to the ASE model database of a flexible aircraft currently being tested at NASA/AFRC for flutter suppression and gust load alleviation. Our studies indicate that the proposed method can reduce the number of models in the original database by 67%. Even so the ASE models obtained through Kriging interpolation match the model in the original database constructed directly from the physics-based tool with the worst relative error far below 1%. The interpolated ASE model exhibits continuously-varying gains along a set of prescribed flight conditions. More importantly, the selected grid points are distributed non-uniformly in the parameter space, a) capturing the distinctly different dynamic behavior and its dependence on flight parameters, and b) reiterating the need and utility for adaptive space sampling techniques for ASE model database compaction. The present framework is directly extendible to high-dimensional flight parameter space, and can be used to guide the ASE model development, model order reduction, robust control synthesis and novel vehicle design of flexible aircraft.

numerical analysi↗
DOE OSTI2023

Iterative sampling of expensive simulations for faster deep surrogate training

Deep neural network (DNN) surrogates of expensive physics simulations are enabling a rapid change in the way that common experimental design and analysis tasks are approached. Surrogate models allow simulations to be performed in parallel and separately from downstream tasks, thereby enabling analyses that would be impossible with the simulation in-the-loop; surrogates based on DNNs can effectively emulate diverse non-scalar data of the types collected in fusion and laboratory-astrophysics experiments. The challenge is in training the surrogate model, for which large ensembles of physics simulations must be run, preferably without wasting computational effort on uninteresting simulations. Here, in this paper, we present an iterative sampling scheme that can preferentially propose simulations in interesting regions of parameter space without neglecting unexplored regions, allowing high-quality and wide-ranging surrogate models to be trained using 2–3 times fewer simulations compare to space-filling designs. Our approach uses an explicit importance function defined on the simulation output space, balanced against a measure of simulation density which serves as a proxy for surrogate accuracy. It is easy to implement and can be tuned to find interesting simulations early in the study, allowing surrogates to be trained quickly and refined as new simulations become available; this represents an important step towards the routine generation of deep surrogate models quickly enough to be truly relevant to experimental work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2000

Hybrid Active/Passive Control of Sound Radiation from Panels with Constrained Layer Damping and Model Predictive Feedback Control

There has been considerable interest over the past several years in applying feedback control methods to problems of structural acoustics. One problem of particular interest is the control of sound radiation from aircraft panels excited on one side by a turbulent boundary layer (TBL). TBL excitation appears as many uncorrelated sources acting on the panel, which makes it difficult to find a single reference signal that is coherent with the excitation. Feedback methods have no need for a reference signal, and are thus suited to this problem. Some important considerations for the structural acoustics problem include the fact that the required controller bandwidth can easily extend to several hundred Hertz, so a digital controller would have to operate at a few kilohertz. In addition, aircraft panel structures have a reasonably high modal density over this frequency range. A model based controller must therefore handle the modally dense system, or have some way to reduce the bandwidth of the problem. Further complicating the problem is the fact that the stiffness and dynamic properties of an aircraft panel can vary considerably during flight due to altitude changes resulting in significant resonant frequency shifts. These considerations make the tradeoff between robustness to changes in the system being controlled and controller performance especially important. Recent papers concerning the design and implementation of robust controllers for structural acoustic problems highlight the need to consider both performance and robustness when designing the controller. While robust control methods such as H1 can be used to balance performance and robustness, their implementation is not easy and requires assumptions about the types of uncertainties in the plant being controlled. Achieving a useful controller design may require many tradeoff studies of different types of parametric uncertainties in the system. Another approach to achieving robustness to plant changes is to make the controller adaptive. For example, a mathematical model of the plant could be periodically updated as the plant changes, and the feedback gains recomputed from the updated model. To be practical, this approach requires a simple plant model that can be updated quickly with reasonable computational requirements. A recent paper by the authors discussed one way to simplify a feedback controller, by reducing the number of actuators and sensors needed for good performance. The work was done on a tensioned aircraft-style panel excited on one side by TBL flow in a low speed wind tunnel. Actuation was provided by a piezoelectric (PZT) actuator mounted on the center of the panel. For sensing, the responses of four accelerometers, positioned to approximate the response of the first radiation mode of the panel, were summed and fed back through the controller. This single input-single output topology was found to have nearly the same noise reduction performance as a controller with fifteen accelerometers and three PZT patches. This paper extends the previous results by looking at how constrained layer damping (CLD) on a panel can be used to enhance the performance of the feedback controller thus providing a more robust and efficient hybrid active/passive system. The eventual goal is to use the CLD to reduce sound radiation at high frequencies, then implement a very simple, reduced order, low sample rate adaptive controller to attenuate sound radiation at low frequencies. Additionally this added damping smoothes phase transitions over the bandwidth which promotes robustness to natural frequency shifts. Experiments were conducted in a transmission loss facility on a clamped-clamped aluminum panel driven on one side by a loudspeaker. A generalized predictive control (GPC) algorithm, which is suited to online adaptation of its parameters, was used in single input-single output and multiple input-single output configurations. Because this was a preliminary look at the potential constrained layer damping for adaptive control, static feedback control with no online adaptation was used. Two configurations of CLD in addition to a bare panel configuration were studied. For each CLD configuration, two sensor arrangements for the feedback controller were compared. The first arrangement used fifteen accelerometers on the panel to estimate the responses of the first six radiation modes of the panel. The second sensor arrangement was simpler, using the summed responses of only four accelerometers to approximate the response of the first radiation mode of the panel. In all cases a PZT patch was mounted at the center of the panel for control input. The performance of the controller was quantified using the responses of the fifteen accelerometers on the panel to estimate radiated sound power. The paper begins with a brief discussion of the GPC algorithm and the experimental setup. The experimental results are discussed next, comparing the CLD and sensor configurations, followed by discussion and conclusions.

Cabell, Randolph H.↗
DOE OSTI2018

Improved Nested Sampling and Surrogate-Enabled Comparison With Other Marginal Likelihood Estimators

Estimating marginal likelihood is of central importance to Bayesian model selection and/or model averaging. The nested sampling method has been recently used together with the Metropolis-Hasting (M-H) sampling algorithm for estimating marginal likelihood. This study develops a new implementation of nested sampling by using the DiffeRential Evolution Adaptive Metropolis (DREAMzs) sampling algorithm. The two implementations of nested sampling are evaluated for four models of a synthetic groundwater flow modeling. The DREAMzs-based nested sampling outperforms the M-H-based nested sampling in terms of their accuracy, convergence, efficiency, and stability, which is attributed to the fact that DREAMzs is more robust than M-H for parameter sampling. The nested sampling method is also compared with four other methods (arithmetic mean, harmonic mean, stabilized harmonic mean, and thermodynamic integration) commonly used for estimating marginal likelihood and posterior probability of the four groundwater models. The comparative study requires hundreds of millions of model executions, which would not be possible without using surrogate models to replace the original models. Using the arithmetic mean estimator as the reference, the comparison reveals that thermodynamic integration outperforms nested sampling in terms of accuracy and stability, whereas nested sampling is more computationally efficient to reach to convergence. Here, the harmonic mean and stabilized harmonic mean methods give the worst marginal likelihood estimation. Accurate marginal likelihood estimation is important for accurate estimation of posterior model probability and better predictive performance of Bayesian model averaging.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

A weighted ℓ{sub 1}-minimization approach for sparse polynomial chaos expansions

This work proposes a method for sparse polynomial chaos (PC) approximation of high-dimensional stochastic functions based on non-adapted random sampling. We modify the standard ℓ{sub 1}-minimization algorithm, originally proposed in the context of compressive sampling, using a priori information about the decay of the PC coefficients, when available, and refer to the resulting algorithm as weightedℓ{sub 1}-minimization. We provide conditions under which we may guarantee recovery using this weighted scheme. Numerical tests are used to compare the weighted and non-weighted methods for the recovery of solutions to two differential equations with high-dimensional random inputs: a boundary value problem with a random elliptic operator and a 2-D thermally driven cavity flow with random boundary condition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Mechanisms of Lipid Scrambling by the G Protein-Coupled Receptor Opsin

Several class-A G protein-coupled receptor (GPCR) proteins act as constitutive phospholipid scramblases catalyzing the transbilayer translocation of >10,000 phospholipids per second when reconstituted into synthetic vesicles. To address the molecular mechanism by which these proteins facilitate rapid lipid scrambling, we carried out large-scale ensemble atomistic molecular dynamics simulations of the opsin GPCR. We report here that, in the process of scrambling, lipid head groups traverse a dynamically revealed hydrophilic pathway in the region between transmembrane helices 6 and 7 of the protein while their hydrophobic tails remain in the bilayer environment. We present quantitative kinetic models of the translocation process based on Markov State Model analysis. As key residues on the lipid translocation pathway are conserved within the class-A GPCR family, our results illuminate unique aspects of GPCR structure and dynamics while providing a rigorous basis for the design of variants of these proteins with defined scramblase activity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Towards Autonomous Experiments by Connecting High Performance Microscopy with High Performance Computing

The digitization of controls, data, and analysis in microscopy is bringing the idea of autonomous microscopes closer to reality than ever before. Automated transmission electron microscopy (TEM) is already fairly routine for some experiments the only require simple repetitive tasks such as imaging biological macromolecules for single particle cryoEM [1], tilt series for electron tomography [2], and movies for crystallography [3]. The vast majority of TEM experiments are conducted completely by human operators who choose the regions of interest, optimize experimental parameters, and make decisions about data quality visually during an experiment. The field is still a long way from having completely autonomous TEMs that can adapt to sample difficulties and tune experimental parameters based on data quality and desired experimental outcomes. Part of the issue is the lack of capability for feeding information learned from on-line, live data analysis back into the on-going experiment [4]. Furthermore, this presentation will discuss current capabilities for large scale data reduction and analysis using high performance computing (i.e. supercomputing) and progress towards developing a true feed-back loop that places data analysis and theory in the experimental loop.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A graphics processing unit accelerated sparse direct solver and preconditioner with block low rank compression

We present the GPU implementation efforts and challenges of the sparse solver package STRUMPACK. The code is made publicly available on github with a permissive BSD license. STRUMPACK implements an approximate multifrontal solver, a sparse LU factorization which makes use of compression methods to accelerate time to solution and reduce memory usage. Multiple compression schemes based on rank-structured and hierarchical matrix approximations are supported, including hierarchically semi-separable, hierarchically off-diagonal butterfly, and block low rank. Here, in this paper, we present the GPU implementation of the block low rank (BLR) compression method within a multifrontal solver. Our GPU implementation relies on highly optimized vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs, rocBLAS and rocSOLVER for AMD GPUs and the Intel oneAPI Math Kernel Library (oneMKL) for Intel GPUs. Additionally, we rely on external open source libraries such as SLATE (Software for Linear Algebra Targeting Exascale), MAGMA (Matrix Algebra on GPU and Multi-core Architectures), and KBLAS (KAUST BLAS). SLATE is used as a GPU-capable ScaLAPACK replacement. From MAGMA we use variable sized batched dense linear algebra operations such as GEMM, TRSM and LU with partial pivoting. KBLAS provides efficient (batched) low rank matrix compression for NVIDIA GPUs using an adaptive randomized sampling scheme. The resulting sparse solver and preconditioner runs on NVIDIA, AMD and Intel GPUs. Interfaces are available from PETSc, Trilinos and MFEM, or the solver can be used directly in user code. We report results for a range of benchmark applications, using the Perlmutter system from NERSC, Frontier from ORNL, and Aurora from ALCF. For a high frequency wave equation on a regular mesh, using 32 Perlmutter compute nodes, the factorization phase of the exact GPU solver is about 6.5× faster compared to the CPU-only solver. The BLR-enabled GPU solver is about 13.8× faster than the CPU exact solver. For a collection of SuiteSparse matrices, the STRUMPACK exact factorization on a single GPU is on average 1.9× faster than NVIDIA’s cuDSS solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Time-Varying, Multi-Scale Adaptive System Reliability Analysis of Lifeline Infrastructure Networks

The majority of current societal and economic needs world-wide are met by the existing networked, civil infrastructure. Because the cost of managing such infrastructure is high and increases with time, risk-informed decision making is essential for those with management responsibilities for these systems. To address such concerns, a methodology that accounts for new information, deterioration, component models, component importance, group importance, network reliability, hierarchical structure organization, and efficiency concerns has been developed. This methodology analyzes the use of new information through the lens of adaptive Importance Sampling for structural reliability problems. Deterioration, multi-scale bridge models, and time-variant component importance are investigated for a specific network. Furthermore, both bridge and pipeline networks are studied for group and component importance, as well as for hierarchical structures in the context of specific networks. Efficiency is the primary driver throughout this study. With this risk-informed approach, those responsible for management can address deteriorating infrastructure networks in an organized manner.

97 MATHEMATICS AND COMPUTING↗