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At least 1,351 records · Page 75

A Review of Degradation Behavior and Modeling of Capacitors

This paper firstly reviews the failure causes, modes and mechanisms of two major types of capacitors used in power electronic systems - metallized film capacitors and electrolytic capacitors. The degradation modeling related to these capacitors is then presented. Both physics-of-failure and data-driven degradation models for reliability and lifetime estimation are discussed. Based on the exhaustive literature review on degradation modeling of capacitors, we provide a critical assessment and future research directions.

33 ADVANCED PROPULSION SYSTEMS↗

Quantitative modeling of the accuracy in registering preoperative patient-specific anatomic models into left atrial cardiac ablation procedures

Purpose: In cardiac ablation therapy, accurate anatomic guidance is necessary to create effective tissue lesions for elimination of left atrial fibrillation. While fluoroscopy, ultrasound, and electroanatomic maps are important guidance tools, they lack information regarding detailed patient anatomy which can be obtained from high resolution imaging techniques. For this reason, there has been significant effort in incorporating detailed, patient-specific models generated from preoperative imaging datasets into the procedure. Both clinical and animal studies have investigated registration and targeting accuracy when using preoperative models; however, the effect of various error sources on registration accuracy has not been quantitatively evaluated. Methods: Data from phantom, canine, and patient studies are used to model and evaluate registration accuracy. In the phantom studies, data are collected using a magnetically tracked catheter on a static phantom model. Monte Carlo simulation studies were run to evaluate both baseline errors as well as the effect of different sources of error that would be present in a dynamicin vivo setting. Error is simulated by varying the variance parameters on the landmark fiducial, physical target, and surface point locations in the phantom simulation studies. In vivo validation studies were undertaken in six canines in which metal clips were placed in the left atrium to serve as ground truth points. A small clinical evaluation was completed in three patients. Landmark-based and combined landmark and surface-based registration algorithms were evaluated in all studies. In the phantom and canine studies, both target registration error and point-to-surface error are used to assess accuracy. In the patient studies, no ground truth is available and registration accuracy is quantified using point-to-surface error only. Results: The phantom simulation studies demonstrated that combined landmark and surface-based registration improved landmark-only registration provided the noise in the surface points is not excessively high. Increased variability on the landmark fiducials resulted in increased registration errors; however, refinement of the initial landmark registration by the surface-based algorithm can compensate for small initial misalignments. The surface-based registration algorithm is quite robust to noise on the surface points and continues to improve landmark registration even at high levels of noise on the surface points. Both the canine and patient studies also demonstrate that combined landmark and surface registration has lower errors than landmark registration alone. Conclusions: In this work, we describe a model for evaluating the impact of noise variability on the input parameters of a registration algorithm in the context of cardiac ablation therapy. The model can be used to predict both registration error as well as assess which inputs have the largest effect on registration accuracy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A two-phase model that unifies and extends the classical models of membrane transport

Two models describe solvent transport through swollen, nonporous membranes. The pore-flow model, based on fluid mechanics, works for porous membranes, whereas the solution-diffusion model invokes molecular diffusion to treat nonporous membranes. Both approaches make valid arguments for swollen polymer membranes, but they disagree in their predictions of intramembrane pressure and concentration profiles. Using a fluid-solid model that treats the solvent and membrane matrix as separate phases, we show both classical models to be valid, to represent complementary approaches to the same phenomenon, and to make identical predictions. The fluid-solid model clarifies recent reverse osmosis measurements; provides a predictive and mechanistic basis for empirical high-pressure limiting flux phenomena, in quantitative agreement with classic measurements; and gives a framework to treat nonporous but mechanically heterogeneous membrane materials.

Science & Technology - Other Topics↗

Integrated Framework of Vehicle Dynamics, Instabilities, Energy Models, and Sparse Flow Smoothing Controllers

This work presents an integrated framework of: vehicle dynamics models, with a particular attention to instabilities and traffic waves; vehicle energy models, with particular attention to accurate energy values for strongly unsteady driving profiles; and sparse Lagrangian controls via automated vehicles, with a focus on controls that can be executed via existing technology such as adaptive cruise control systems. This framework serves as a key building block in developing control strategies for human-in-the-loop traffic flow smoothing on real highways. In this contribution, we outline the fundamental merits of integrating vehicle dynamics and energy modeling into a single framework, and we demonstrate the energy impact of sparse flow smoothing controllers via simulation results.

Lee, Jonathan W.↗

Modeling the Environment-Dependent Kinetics of Oxygen Reduction Reaction – a Continuum Model for Electric Double Layer

Here, for proton-exchange-membrane fuel cells (PEMFCs) to achieve broad commercialization, improved energy-conversion efficiency with minimal Pt-based electrocatalyst is required. Because the sluggish rate of oxygen reduction reaction (ORR) limits the efficiency of PEMFCs, the efficiency improvement requires a better understanding of ORR kinetics and mechanism to design better catalyst. To understand the ORR mechanism, theoretical and experimental analyses have been conducted. While previous studies reasonably explained the catalyst-dependent activity on single crystal catalysts in 0.1 M perchloric acid solution, the explicit effect of electrolyte and related microenvironments is not thoroughly understood. The change in the electrolyte alters the electric-double-layer (EDL) structure and thus the local microenvironment at the electrode/electrolyte interface. Thus, the structure of the EDL should be carefully analyzed to uncover the electrolyte-dependent reaction kinetics. In this talk, we propose a multiscale continuum model to predict the EDL structure and examine the effect of perchloric acid concentration on ORR activity on Pt (111). The model includes Density Potential Functional Theory (DPFT) for electron density and Modified Poisson Boltzmann equation for species’ density and electric potential. Also, the interaction between adsorbents and electric field is taken into account by minimizing the grand potential. After model validation with experimentally measured double-layer capacity data as a function of applied potential and concentration, the effect of the perchloric acid concentration (0.02 M – 0.2 M) on ORR activity is analyzed and discussed. It is shown that the model reproduces the specific activity obtained in the experiments when assuming the oxygen adsorption is limiting the rate, which can be attributed to the large energetic barrier for solvent reorganization. Then, extension of the model to PEMFC ionomer electrolytes will be introduced. Overall, the model framework and findings provide insights into the ORR mechanism and guidance on how to tailor catalyst materials for increased PEMFC performance.

30 DIRECT ENERGY CONVERSION↗

Characterizing NWP Model Errors Using Doppler-Lidar Measurements of Recurrent Regional Diurnal Flows: Marine-Air Intrusions into the Columbia-River Basin

Ground-based Doppler-lidar instrumentation provides atmospheric wind data at dramatically improved accuracies and spatial/temporal resolutions. These capabilities have provided new insights into atmospheric flow phenomena, but they also should have a strong role in NWP model improvement. Insight into the nature of model errors can be gained by studying recurrent atmospheric flows, here a regional summertime diurnal sea breeze and subsequent marine-air intrusion into the arid interior of Oregon-Washington, where these winds are an important windenergy resource. These marine intrusions were sampled by three scanning Doppler lidars in the Columbia-River Basin as part of the Second Wind Forecast Improvement Project (WFIP2), using data from summer 2016. Lidar time-height cross sections of wind speed identified eight days when the diurnal-flow cycle, (peak wind speeds at midnight, afternoon minima) was obvious and strong. Eight-day composite time-height cross sections of lidar wind speeds are used to validate those generated by the operational NCEP-HRRR model. HRRR simulated the diurnal wind cycle, but produced errors in the timing of onset and significant errors due to a premature nighttime demise of the intrusion flow, producing low-bias errors of 6 m s-1 . Day-to-day and in the composite, whenever a marine intrusion occurred, HRRR made these same errors. The errors occurred under a range of gradient wind conditions indicating that they resulted from the misrepresentation of physical processes within a limited region around the measurement locations. Because of their generation within a limited geographical area, field-measurement programs can be designed to find and address the sources of these NWP errors.

Banta, Robert M.↗

A model-based information sharing protocol for profile Hidden Markov Models used for HIV-1 recombination detection

Background: In many applications, a family of nucleotide or protein sequences classified into several subfamilies has to be modeled. Profile Hidden Markov Models (pHMMs) are widely used for this task, modeling each subfamily separately by one pHMM. However, a major drawback of this approach is the difficulty of dealing with subfamilies composed of very few sequences. One of the most crucial bioinformatical tasks affected by the problem of small-size subfamilies is the subtyping of human immunodeficiency virus type 1 (HIV-1) sequences, i.e., HIV-1 subtypes for which only a small number of sequences is known. Results: To deal with small samples for particular subfamilies of HIV-1, we introduce a novel model-based information sharing protocol. It estimates the emission probabilities of the pHMM modeling a particular subfamily not only based on the nucleotide frequencies of the respective subfamily but also incorporating the nucleotide frequencies of all available subfamilies. To this end, the underlying probabilistic model mimics the pattern of commonality and variation between the subtypes with regards to the biological characteristics of HI viruses. In order to implement the proposed protocol, we make use of an existing HMM architecture and its associated inference engine. Conclusions: We apply the modified algorithm to classify HIV-1 sequence data in the form of partial HIV-1 sequences and semi-artificial recombinants. Thereby, we demonstrate that the performance of pHMMs can be significantly improved by the proposed technique. Moreover, we show that our algorithm performs significantly better than Simplot and Bootscanning.

59 BASIC BIOLOGICAL SCIENCES↗

Exascale Programming Approaches for Accelerated Climate Modeling for Energy

The Accelerated Climate Modeling for Energy (ACME) program is a leading-edge climate and Earth system model designed to address the U.S. Department of Energy (DOE) mission needs. The ACME project involves collaboration between seven National Laboratories, the National Center for Atmospheric Research, four academic institutions, and one private-sector company. The ACME project funds ongoing efforts to ensure the model continues to make efficient use of DOE Leadership Computing Facilities (LCFs) in order to best address the three driving grand challenge science questions:Water cycle: How will more realistic portrayals of features important to the water cycle (resolution, clouds, aerosols, snowpack, river routing, land use) affect river flow and associated freshwater supplies at the watershed scale?Cryosphere systems: Could a dynamical instability in the Antarctic ice sheet be triggered within the next 40 years?Biogeochemistry: What are the contributions and feedbacks from natural and managed systems to current greenhouse gas fluxes, and how will those factors and associated fluxes evolve in the future?

Norman, Matthew↗

Seismic Tomographic Modeling of the Crust and Upper Mantle beneath Israel and the Middle East: Improved Resolution through Optimized Model Parameterization

Accurate regional seismic travel-time (RSTT) predictions rely on regional phases (e.g., Pg, Lg, Pn, Sn ) to account for 3D effects in the crust and upper mantle that are not captured by 1D models traditionally used for real-time location. The RSTT prediction model accounts for regional-scale crust and upper mantle structure globally by incorporating regional seismic phases into its travel-time calculations. Previous versions of the RSTT model have used a constant grid cell size of 1°. To improve the tomographic accuracy of recovering velocity structure at regional scales, we, in this study, perform data-driven grid refinement on the RSTT model down to a 0.125° grid (~14 km) in pursuit of two main goals: (1) to test the limits of RSTT capability and accuracy of determined velocity structure through variable grid refinement and (2) to image smaller structures in Israel and the Middle East and illuminate upper mantle dynamics operating in this complex tectonic area. We investigate the effects of model parameterization as grid cell size decreases and the trade-offs between recovered velocity structures. Our final dataset includes 4751 events and 499 stations that recorded 79,344 Pn and 7489 Pg . The variable grid refinement method allows recovery of finer-scale velocity structures and reduces travel-time residuals in areas with the highest data coverage. At smaller grid cell sizes, longer paths need to be upweighted to stabilize the inversion. Results illuminate tectonic features undefined in coarser grid-size models; in particular, we observe mantle perturbations related to the subduction zone around the Cyprian arc and crustal anomalies near the Dead Sea fault and throughout the Anatolian plate.

58 GEOSCIENCES↗

Surrogate model for third-integer resonance extraction at the Fermilab Delivery Ring

We present an ongoing work in which a surrogate model is being developed to reproduce the response dynamics of the third-integer resonant extraction process in the Delivery Ring (DR) at Fermilab. This is in pursuit of smoothly extracting circulating beam to the Mu2e Experiment’s production target, whereby the goal is to extract a uniform slice of the circulating 1e12 protons in the DR over 25,000 turns (43 ms). The DR contains 3 harmonic sextupoles that excite a third-integer resonance and three fast, tune-ramping quadrupole magnets that drive the horizontal tune towards the 29/3 resonance. In our initial work, the surrogate model trains on a semi-analytical simulation provided in the same format as live data. Using Reinforcement Learning (and other potential ML methods), the trained surrogate acts as the “environment” in which a simple ML control agent could learn to dynamically adjust the quadrupole ramp at 430 break points within the 43 microsecond spill window. The controller will be hosted on a dedicated Arria 10 FPGA. In this work, we report the accuracy and fidelity of the surrogate model in comparison to the response dynamics of the physics simulator.

Narayanan, Aakaash [Fermilab]↗

TriBITS Lifecycle Model: A Lean/Agile Software Lifecycle Model for Research-based Computational Science and Engineering and Applied Mathematical Software (V.1.0)

Software lifecycles are becoming an increasingly important issue for computational science and engineering (CSE) software. The process by which a piece of CSE software begins life as a set of research requirements and then matures into a trusted high-quality capability is both commonplace and extremely challenging. Although an implicit lifecycle is obviously being used in any effort, the challenges of this process - respecting the competing needs of research vs. production - cannot be overstated. Here we describe a proposal for a well-defined software lifecycle process based on modern Lean/Agile software engineering principles. What we propose is appropriate for many CSE software projects that are initially heavily focused on research but also are expected to eventually produce usable high-quality capabilities. The model is related to TriBITS, a build, integration and testing system, which serves as a strong foundation for this lifecycle model, and aspects of this lifecycle model are ingrained in the TriBITS system. Here, we advocate three to four phases or maturity levels that address the appropriate handling of many issues associated with the transition from research to production software. The goals of this lifecycle model are to better communicate maturity levels with customers and to help to identify and promote Software Engineering (SE) practices that will help to improve productivity and produce better software. An important collection of software in this domain is Trilinos, which is used as the motivation and the initial target for this lifecycle model. However, many other related and similar CSE (and non-CSE) software projects can also make good use of this lifecycle model, especially those that use the TriBITS system. Indeed this lifecycle process, if followed, will enable large-scale sustainable integration of many complex CSE software efforts across several institutions.

99 GENERAL AND MISCELLANEOUS↗

Reduced-order model based feedback control of the Modified Hasegawa-Wakatani model

In this work, the development of model-based feedback control that stabilizes an unstable equilibrium is obtained for the Modified Hasegawa-Wakatani (MHW) equations, a classic model in plasma turbulence. First, a balanced truncation (a model reduction technique that has proven successful in flow control design problems) is applied to obtain a low dimensional model of the linearized MHW equation. Then a model based feedback controller is designed for the reduced order model using linear quadratic regulators (LQR). Finally, a linear quadratic gaussian (LQG) controller, which is more resistant to disturbances is deduced. The controller is applied on the non-reduced, nonlinear MHW equations to stabilize the equilibrium and suppress the transition to drift-wave induced turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Final Report: Process Models of the Equilibrium Size & State of Organic/Inorganic Aerosols for the Development of Large Scale Atmospheric Models & the Analysis of Field Data

Our work addressed the following elements of the Call for Proposals: (i) “to improve the theoretical representation of aerosol processes studied in ASP laboratory or field studies”, (ii) “to enhance the incorporation of aerosol process information into modules suitable for large-scale or global atmospheric models”, and (iii) “provide systematic experimental validation of process model predictions ... using data from targeted laboratory and field experiments”. Achievements to the end of 2012 are described in four previous reports, and include: new models of densities and surface tensions of pure (single solute) and mixed aqueous solutions of typical aerosol composition under all atmospheric conditions (0 to 100% RH and T > 150 K); inclusion of these models into the widely used Extended Aerosol Inorganics model (E-AIM, http://www.aim.env.uea.ac.uk/aim/aim.php); the addition of vapor pressure calculators for organic compounds to the E-AIM website; the ability of include user-defined organic compounds and/or lumped surrogates in gas/aerosol partitioning calculations; the development of new equations to represent the properties of soluble aerosols over the entire concentration range (using methods based upon adsorption isotherms, and derived using statistical mechanics), including systems at close to zero RH. These results are described in publications 1-6 at the end of this report, and on the “News” page of the E-AIM website (http://www.aim.env.uea.ac.uk/aim/info/news.html). During 2012 and 2013 we have collaborated in a combined observation and lab-based study of the water uptake of the organic component of atmospheric aerosols (PI Gannet Hallar, of the Desert Research Institute). The aerosol samples were analyzed using several complementary techniques (GC/MS, FT-ICR MS, and ion chromatography) to produce a very complete organic “speciation” including both polar and non-polar compounds. Hygroscopic growth factors of the samples were measured, and we have just completed comparisons of the data with our process model predictions based upon the inorganic and organic composition of the samples.

54 ENVIRONMENTAL SCIENCES↗

Heat Pump Water Heater Using Wrapped-Tank Microchannel Condenser Coil for Charge Reduction – FY19 1st Quarter (Regular) Milestone Report: Development of Wrapped-Tank Condenser Model (Round Tube and Microchannel), Coupled with Water Tank Model

We recently grew the DOE/HPDM model library to enhance its heat pump water heater (HPWH) design and simulation capability. The new additions include wrapped-tank round tube coil, microchannel coil and a one-dimensional stratified water tank. A wrapped-tank condenser coil has strong coupling with a stratified water tank, which leads HPWH simulation a transient process. The new one-dimensional stratified water tank model is an improvement to the open-source EnergyPlus water tank model, by introducing a calibration factor to account for bulk mixing effect due to water draws and circulations, etc. The wrapped-tank condenser coil model, using a segment-to-segment modeling approach to simulate round tubes or microchannel ports. The heat exchanger models can accept arbitrary refrigerant types, e.g. HFCs, HFOs, natural refrigerants like CO 2 and propane, etc.

42 ENGINEERING↗

Model Package Report: Geoframework Model of the Hanford Site 100 Area

The purpose of the 100 Area Geoframework Model (GFM) is to provide a reasonable, consistent, and defensible three dimensional representation of the hydrostratigraphic units below the River Corridor at the Hanford Site to support contaminant fate and transport models. The GFM is a three dimensional representation of the subsurface geologic structure. From this, three dimensional geologic model-exported results, in the form of points or surfaces, are used as inputs to populate and assemble the various numerical model architectures. The objective of this report is to define the process used to produce a hydrostratigraphic model for the hydrostratigraphic units beneath the Hanford Site 100 Area. The GFM may support several other CH2M HILL Plateau Remediation Company project needs and objectives, including providing geologic information to support remedial investigations and actions and as a tool to present River Corridor geology and contaminant extents. The GFM was constructed based on information through 2019 available in the Integrated Data Management System, Hanford Environmental Information System, and the Hanford Site geologic contacts (GeoContacts) datasets. Revisions to the 100 Area GFM may occur to incorporate new data and information. Each version will be maintained in configuration control using date stamps for identifying supporting databases, figures, and interpretations. Supporting data include the final three dimensional geoframework surfaces, two dimensional structure and isopach maps, and all the geologic contact inputs and interpreted geologic log data. These final products provide a supporting set of geologic information that together allow the creation of the GFM. This information is managed, updated, and maintained via CH2M HILL Plateau Remediation Company under the Environmental Model Management Archive.

58 GEOSCIENCES↗

FY2021 Status Report on the Computing Systems for the Yucca Mountain Project TSPA-LA Models and Testing of Selected Process Models

Sandia National Laboratories continued evaluation of the total system performance assessment (TSPA) for License Application (LA) computing systems for the previously considered Yucca Mountain Project (YMP). This was done to maintain the operational readiness of the computing infrastructure (computer hardware and software) and knowledge capability for total system performance assessment) type analysis, as directed by the National Nuclear Security Administration (NNSA), DOE 2010. The FY21 task included continued operation of the cluster; maintenance of the TSPA-LA models (with GoldSim 9.60.300); continued assessment of the status of the Infiltration Model; (a process model that feeds the TSP -LA) and preliminary assessments of the Unsaturated Zone Flow Model and the Saturated Zone Flow and Transport Model Abstraction (process models that feed the TSPA-LA). The 2014 cluster and supporting software systems are currently fully operational to support TSPA-LA type analyses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Model-Form Epistemic Uncertainty Quantification for Modeling with Differential Equations: Application to Epidemiology

Modeling real-world phenomena to any degree of accuracy is a challenge that the scientific research community has navigated since its foundation. Lack of information and limited computational and observational resources necessitate modeling assumptions which, when invalid, lead to model-form error (MFE). The work reported herein explored a novel method to represent model-form uncertainty (MFU) that combines Bayesian statistics with the emerging field of universal differential equations (UDEs). The fundamental principle behind UDEs is simple: use known equational forms that govern a dynamical system when you have them; then incorporate data-driven approaches – in this case neural networks (NNs) – embedded within the governing equations to learn the interacting terms that were underrepresented. Utilizing epidemiology as our motivating exemplar, this report will highlight the challenges of modeling novel infectious diseases while introducing ways to incorporate NN approximations to MFE. Prior to embarking on a Bayesian calibration, we first explored methods to augment the standard (non-Bayesian) UDE training procedure to account for uncertainty and increase robustness of training. In addition, it is often the case that uncertainty in observations is significant; this may be due to randomness or lack of precision in the measurement process. This uncertainty typically manifests as “noisy” observations which deviate from a true underlying signal. To account for such variability, the NN approximation to MFE is endowed with a probabilistic representation and is updated using available observational data in a Bayesian framework. By representing the MFU explicitly and deploying an embedded, data-driven model, this approach enables an agile, expressive, and interpretable method for representing MFU. In this report we will provide evidence that Bayesian UDEs show promise as a novel framework for any science-based, data-driven MFU representation; while emphasizing that significant advances must be made in the calibration of Bayesian NNs to ensure a robust calibration procedure.

97 MATHEMATICS AND COMPUTING↗

A Multi-Model, Multi-Scale Research Program in Stressors, Responses, and Coupled Systems Dynamics at the Energy-Water-Land Nexus and for Concentrated, Interdependent Infrastructures: Toward Next Generation Capabilities in Integrated Impacts, Adaptation, and Vulnerability (I-IAV) Modeling and a Community of Practice

The goal of this research program was to build a next generation integrated suite of science-driven modeling and analytic capabilities, and a more expanded and connected community of practice, for analyses of the stressors, impacts, adaptations and vulnerabilities of global and regional change. The emphasis was on understanding energy-water-land interactions and feedbacks and interdependent infrastructures at appropriate regional and temporal scales. Although the scope spans many complex facets of data, modeling, and analysis, as well as scales appropriate for integrated impacts and adaptation research, the focus of this effort was the development of multi-model, multi-scale capabilities spanning the domains of Multi-Sector Dynamics (MSD) models; Impact, Adaptation, and Vulnerability (IAV) models; and Earth System Models (ESMs).

54 ENVIRONMENTAL SCIENCES↗