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At least 577 records · Page 32

ASCEND: Asymptotically compatible strong form foundations for nonlocal discretization

Nonlocal models naturally handle a range of physics of interest to SNL, but discretization of their underlying integral operators poses mathematical challenges to realize the accuracy and robustness commonplace in discretization of local counterparts. This project focuses on the concept of asymptotic compatibility, namely preservation of the limit of the discrete nonlocal model to a corresponding well-understood local solution. We address challenges that have traditionally troubled nonlocal mechanics models primarily related to consistency guarantees and boundary conditions. For simple problems such as diffusion and linear elasticity we have developed complete error analysis theory providing consistency guarantees. We then take these foundational tools to develop new state-of-the-art capabilities for: lithiation-induced failure in batteries, ductile failure of problems driven by contact, blast-on-structure induced failure, brittle/ductile failure of thin structures. We also summarize ongoing efforts using these frameworks in data-driven modeling contexts. This report provides a high-level summary of all publications which followed from these efforts.

97 MATHEMATICS AND COMPUTING↗

Effects of Atmosphere and Ocean Horizontal Model Resolution on Tropical Cyclone and Upper-Ocean Response Forecasts in Four Major Hurricanes

A coupled atmosphere–ocean model is necessary for tropical cyclone (TC) prediction to accurately characterize ocean feedback on atmospheric processes within the TC environment. Here, the ECMWF coupled global model is run at horizontal resolutions from 9 to 1.4 km in the atmosphere, as well as 25 and 8 km in the ocean, to identify how resolution impacts forecast accuracy of four observed major TCs in the Atlantic: Irma, Florence, Teddy, and Ida. Most of the resolutions used here are unprecedented for global models. GOES-16 and synthetic aperture radar (SAR) satellite images and best track data are used for atmospheric validation. Salinity and temperature observations from Air-Launched Autonomous Micro-Observer (ALAMO) floats are used to validate modeled upper-ocean response, including mixed layer deepening, sea surface cooling, and near-inertial waves in the wakes of TCs. Increasing atmospheric resolution leads to more realistic TC structure and stronger winds, significantly improving TC intensity forecasts and modestly improving track errors. Ocean resolution impacts the upper-ocean response but does not influence atmospheric forecasts for the fast-moving TCs considered here. Stronger mixing, sea surface cooling, and near-inertial oscillations are found for both higher atmosphere and ocean resolutions, provided the initial upper-ocean state is the same for the two ocean resolutions. Whether this agrees better with the ALAMO observations also depends on the realism of the initial upper-ocean state in the model, emphasizing the importance of ocean initialization for the accurate upper-ocean response. Overall, the model at all resolutions correctly predicts stronger mixing, surface cooling, and near-inertial oscillation amplitudes to the right of a TC center, as observed by ALAMO floats.

Atmosphere-ocean interaction↗

TACT: A Set of MSC/PATRAN- and MSC/NASTRAN- based Modal Correlation Tools

This paper describes the functionality and demonstrates the utility of the Test Analysis Correlation Tools (TACT), a suite of MSC/PATRAN Command Language (PCL) tools which automate the process of correlating finite element models to modal survey test data. The initial release of TACT provides a basic yet complete set of tools for performing correlation totally inside the PATRAN/NASTRAN environment. Features include a step-by-step menu structure, pre-test accelerometer set evaluation and selection, analysis and test result export/import in Universal File Format, calculation of frequency percent difference and cross-orthogonality correlation results using NASTRAN, creation and manipulation of mode pairs, and five different ways of viewing synchronized animations of analysis and test modal results. For the PATRAN-based analyst, TACT eliminates the repetitive, time-consuming and error-prone steps associated with transferring finite element data to a third-party modal correlation package, which allows the analyst to spend more time on the more challenging task of model updating. The usefulness of this software is presented using a case history, the correlation for a NASA Langley Research Center (LaRC) low aspect ratio research wind tunnel model. To demonstrate the improvements that TACT offers the MSC/PATRAN- and MSC/DIASTRAN- based structural analysis community, a comparison of the modal correlation process using TACT within PATRAN versus external third-party modal correlation packages is presented.

Marlowe, Jill M.↗

Security of quantum position-verification limits Hamiltonian simulation via holography

We investigate the link between quantum position-verification (QPV) and holography established in [1] using holographic quantum error correcting codes as toy models. By inserting the “temporal” scaling of the AdS metric by hand via the bulk Hamiltonian interaction strength, we recover a toy model with consistent causality structure. This leads to an interesting implication between two topics in quantum information: if position-based verification is secure against attacks with small entanglement then there are new fundamental lower bounds for resources required for one Hamiltonian to simulate another.

AdS-CFT Correspondence↗

Jet substructure from dark sector showers

We examine the robustness of collider phenomenology predictions for a dark sector scenario with QCD-like properties. Pair production of dark quarks at the LHC can result in a wide variety of signatures, depending on the details of the new physics model. A particularly challenging signal results when prompt production induces a parton shower that yields a high multiplicity of collimated dark hadrons with subsequent decays to Standard Model hadrons. The final states contain jets whose substructure encodes their non-QCD origin. This is a relatively subtle signature of strongly coupled beyond the Standard Model dynamics, and thus it is crucial that analyses incorporate systematic errors to account for the approximations that are being made when modeling the signal. We estimate theoretical uncertainties for a canonical substructure observable designed to be sensitive to the gauge structure of the underlying object, the two-point energy correlator $ {e}_2^{\left(\beta \right)} $ , by computing envelopes between resummed analytic distributions and numerical results from Pythia. We explore the separability against the QCD background as the confinement scale, number of colors, number of flavors, and dark quark masses are varied. Additionally, we investigate the uncertainties inherent to modeling dark sector hadronization. Simple estimates are provided that quantify one’s ability to distinguish these dark sector jets from the overwhelming QCD background. Such a search would benefit from theory advances to improve the predictions, and the increase in statistics using the data to be collected at the high luminosity LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Accurate prediction of global-density-dependent range-separation parameters based on machine learning

In this work, we develop an accurate and efficient XGBoost machine learning model for predicting the global-density-dependent range-separation parameter, ωGDD, for long-range corrected functional (LRC)-ωPBE. This ωGDDML model has been built using a wide range of systems (11 466 complexes, ten different elements, and up to 139 heavy atoms) with fingerprints for the local atomic environment and histograms of distances for the long-range atomic correlation for mapping the quantum mechanical range-separation values. The promising performance on the testing set with 7046 complexes shows a mean absolute error of 0.001 117 a0−1 and only five systems (0.07%) with an absolute error larger than 0.01 a0−1, which indicates the good transferability of our ωGDDML model. In addition, the only required input to obtain ωGDDML is the Cartesian coordinates without electronic structure calculations, thereby enabling rapid predictions. LRC-ωPBE(ωGDDML) is used to predict polarizabilities for a series of oligomers, where polarizabilities are sensitive to the asymptotic density decay and are crucial in a variety of applications, including the calculations of dispersion corrections and refractive index, and surpasses the performance of all other popular density functionals except for the non-tuned LRC-ωPBE. Finally, LRC-ωPBE (ωGDDML) combined with (extended) symmetry-adapted perturbation theory is used in calculating noncovalent interactions to further show that the traditional ab initio system-specific tuning procedure can be bypassed. The present study not only provides an accurate and efficient way to determine the range-separation parameter for LRC-ωPBE but also shows the synergistic benefits of fusing the power of physically inspired density functional LRC-ωPBE and the data-driven ωGDDML model.

Chemistry↗

System dynamic simulation of precision segmented reflector

A joint effort was undertaken on a Precision Segmented Reflector (PSR) Project. The missions in which the PSR is to be used will use large (up to 20 m in diameter) telescopes. The essential requirement for the telescopes is that the reflector surface of the primary mirror must be made extremely precise to allow no more than a few microns of errors and, additionally, this high surface precision must be maintained when the telescope is subjected to on-orbital mechanical and thermal disturbances. Based on the mass, size, and stability considerations, reflector surface formed by segmented, probably actively or passively controlled, composite panels are regarded as most suitable for future space based astronomical telescope applications. In addition to the design and fabrication of composite panels with a surface error of less than 3 microns RMS, PSR also develops related reflector structures, materials, control, and sensing technologies. As part of the planning effort for PSR Technology Demonstration, a system model which couples the reflector, consisting of panels, support truss and actuators, and the optical bench was assembled for dynamic simulations. Random vibration analyses using seismic data obtained from actual measurements at the test site designated for PSR Technology Demonstration are described.

Shih, Choon-Foo↗

Model Checking - My 27-Year Quest to Overcome the State Explosion Problem

Model Checking is an automatic verification technique for state-transition systems that are finite=state or that have finite-state abstractions. In the early 1980 s in a series of joint papers with my graduate students E.A. Emerson and A.P. Sistla, we proposed that Model Checking could be used for verifying concurrent systems and gave algorithms for this purpose. At roughly the same time, Joseph Sifakis and his student J.P. Queille at the University of Grenoble independently developed a similar technique. Model Checking has been used successfully to reason about computer hardware and communication protocols and is beginning to be used for verifying computer software. Specifications are written in temporal logic, which is particularly valuable for expressing concurrency properties. An intelligent, exhaustive search is used to determine if the specification is true or not. If the specification is not true, the Model Checker will produce a counterexample execution trace that shows why the specification does not hold. This feature is extremely useful for finding obscure errors in complex systems. The main disadvantage of Model Checking is the state-explosion problem, which can occur if the system under verification has many processes or complex data structures. Although the state-explosion problem is inevitable in worst case, over the past 27 years considerable progress has been made on the problem for certain classes of state-transition systems that occur often in practice. In this talk, I will describe what Model Checking is, how it works, and the main techniques that have been developed for combating the state explosion problem.

Clarke, Ed↗

A Starshade Petal Error Budget for Exo-Earth Detection and Characterization

We present a starshade error budget with engineering requirements that are well within the current manufacturing and metrology capabilities. The error budget is based on an observational scenario in which the starshade spins about its axis on timescales short relative to the zodi-limited integration time, typically several hours. The scatter from localized petal errors is smoothed into annuli around the center of the image plane, resulting in a large reduction in the background flux variation while reducing thermal gradients caused by structural shadowing. Having identified the performance sensitivity to petal shape errors with spatial periods of 3-4 cycles/petal as the most challenging aspect of the design, we have adopted and modeled a manufacturing approach that mitigates these perturbations with 1-meter-long precision edge segments positioned using commercial metrology that readily meets assembly requirements. We have performed detailed thermal modeling and show that the expected thermal deformations are well within the requirements as well. We compare the requirements for four cases: a 32 meter diameter starshade with a 1.5 meter telescope, analyzed at 75 and 90 milliarcseconds, and a 40 meter diameter starshade with a 4 meter telescope, analyzed at 60 and 75 milliarcseconds.

error budget↗

Improving Computational Efficiency of Mechanical Finite Element Method Simulations for PV Modules: Preprint

In this work we have elucidated the trade off between structural mechanics FEM model accuracy and computation time by employing lower fidelity viscoelastic models. Results indicate that computation time can easily be cut in half while only expecting a potential maximum error of 10 % by considering lower fidelity models. A novel approach to produce the Prony Series fit for viscoelastic characterization has also been presented. Employing this approach, we were able to achieve a further 10 % reduction in computation time without further sacrificing simulation accuracy.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Identification of the dynamics of a two-dimensional grid structure using least square lattice filters

It is doubtful whether the dynamics of large space structures (LSS) can be predicted well enough for control system design applications. Hence, dynamic modeling from on-orbit measurements followed by a modification of the control system is of interest, taking into account the utilization of adaptive control concepts. The present paper is concerned with the model determination phase of the adaptive control problem. Using spectral decoupling to determine mode shapes, mode frequency and damping data can be obtained with the aid of an equation error parameter identification method. This method employs a second-order auto-regressive moving average (ARMA) model to represent the natural mode amplitudes. The discussed procedure involves an extension of the application of the least square lattice filter in system identification to a nonintegral, two-dimensional grid structure made of overlapping bars.

Montgomery, R. C.↗

ESM data downscaling: a comparison of super-resolution deep learning models

Abstract Climate projections at fine spatial resolutions are required to conduct accurate risk assessment for critical infrastructure and design adaptation planning. Generating these projections using advanced Earth system models (ESM) requires significant computational resources. To address this issue, various statistical downscaling techniques have been introduced to generate fine-resolution data from coarse-resolution simulations. In this study, we evaluate and compare five deep learning-based downscaling techniques, namely, super-resolution convolutional neural networks, fast super-resolution convolutional neural network ESM, efficient sub-pixel convolutional neural network, enhanced deep residual network (EDRN), and super-resolution generative adversarial network (SRGAN). These techniques are applied to a dataset generated by the Energy Exascale Earth System Model (E3SM), focusing on key surface variables such as surface temperature, shortwave heat flux, and longwave heat flux. Models are trained and validated using paired fine-resolution (0.25 $$^{\circ }$$ ∘ ) and coarse-resolution (1 $$^{\circ }$$ ∘ ) monthly data obtained from a 9-year simulation. Next, blind testing is performed using monthly data obtained from two different years outside of the training and validation set. To evaluate the efficiency of each technique, different statistical metrics are used, including mean squared error (MSE), peak signal-to-noise ratio (PSNR), structural similarity index measure (SSIM), and learned perceptual image patch similarity (LPIPS). The results show that EDRN outperforms other algorithms in terms of PSNR, SSIM, and MSE, but struggles to capture fine-scale features in the data. In contrast, SRGAN, a generative model that uses perceptual loss, excels in capturing fine details at boundaries and internal structures, resulting in lower LPIPS than other methods.

Pawar, Nikhil M. (ORCID:0000000211613289)↗

A Simple Tool for the Design and Analysis of Multiple-Reflector Antennas in a Multi-Disciplinary Environment

The process of designing and analyzing a multiple-reflector system has traditionally been time-intensive, requiring large amounts of both computational and human time. At many frequencies, a discrete approximation of the radiation integral may be used to model the system. The code which implements this physical optics (PO) algorithm was developed at the Jet Propulsion Laboratory. It analyzes systems of antennas in pairs, and for each pair, the analysis can be computationally time-consuming. Additionally, the antennas must be described using a local coordinate system for each antenna, which makes it difficult to integrate the design into a multi-disciplinary framework in which there is traditionally one global coordinate system, even before considering deforming the antenna as prescribed by external structural and/or thermal factors. Finally, setting up the code to correctly analyze all the antenna pairs in the system can take a fair amount of time, and introduces possible human error. The use of parallel computing to reduce the computational time required for the analysis of a given pair of antennas has been previously discussed. This paper focuses on the other problems mentioned above. It will present a methodology and examples of use of an automated tool that performs the analysis of a complete multiple-reflector system in an integrated multi-disciplinary environment (including CAD modeling, and structural and thermal analysis) at the click of a button. This tool, named MOD Tool (Millimeter-wave Optics Design Tool), has been designed and implemented as a distributed tool, with a client that runs almost identically on Unix, Mac, and Windows platforms, and a server that runs primarily on a Unix workstation and can interact with parallel supercomputers with simple instruction from the user interacting with the client.

Katz, Daniel S.↗

Embedded Error Bayesian Calibration of Thermal Decomposition of Organic Materials

Organic materials are an attractive choice for structural components due to their light weight and versatility. However, because they decompose at low temperatures relative to tradiational materials they pose a safety risk due to fire and loss of structural integrity. To quantify this risk, analysts use chemical kinetics models to describe the material pyrolysis and oxidation using thermogravimetric analysis. This process requires the calibration of many model parameters to closely match experimental data. Previous efforts in this field have largely been limited to finding a single best-fit set of parameters even though the experimental data may be very noisy. Furthermore the chemical kinetics models are often simplified representations of the true de- composition process. The simplification induces model-form errors that the fitting process cannot capture. In this work we propose a methodology for calibrating decomposition models to thermogravimetric analysis data that accounts for uncertainty in the model-form and experimental data simultaneously. The methodology is applied to the decomposition of a carbon fiber epoxy composite with a three-stage reaction network and Arrhenius kinetics. The results show a good overlap between the model predictions and thermogravimetric analysis data. Uncertainty bounds capture devia- tions of the model from the data. The calibrated parameter distributions are also presented. In conclusion, the distributions may be used in forward propagation of uncertainty in models that leverage this material.

36 MATERIALS SCIENCE↗

Nucleon Axial Radius and Muonic Hydrogen — A New Analysis and Review

Weak capture in muonic hydrogen (μH) as a probe of the chiral properties and nucleon structure predictions of quantum chromodynamics (QCD) is reviewed. A recent determination of the axial-vector charge radius squared, , from a model independent z expansion analysis of neutrino-nucleon scattering data is employed in conjunction with the MuCap measurement of the singlet muonic hydrogen capture rate, , to update the induced pseudoscalar nucleon coupling derived from experiment, and predicted by chiral perturbation theory. Accounting for correlated errors this implies , confirming theory at the 8% level. If instead, the predicted expression for is employed as input, then the capture rate alone determines , or together with the independent z expansion neutrino scattering result, a weighted average . Sources of theoretical uncertainty are critically examined and potential experimental improvements are described that can reduce the capture rate error by about a factor of 3. Muonic hydrogen can thus provide a precise and independent value which may be compared with other determinations, such as ongoing lattice gauge theory calculations. The importance of an improved determination for phenomenology is illustrated by considering the impact on critical neutrino-nucleus cross sections at neutrino oscillation experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Combining computational modeling and experimental library screening to affinity-mature VEEV-neutralizing antibody F5

Engineered monoclonal antibodies have proven to be highly effective therapeutics in recent viral outbreaks. However, despite technical advancements, an ability to rapidly adapt or increase antibody affinity and by extension, therapeutic efficacy, has yet to be fully realized. We endeavored to stand-up such a pipeline using molecular modeling combined with experimental library screening to increase the affinity of F5, a monoclonal antibody with potent neutralizing activity against Venezuelan Equine Encephalitis Virus (VEEV), to recombinant VEEV (IAB) E1E2 antigen. We modeled the F5/E1E2 binding interface and generated predictions for mutations to improve binding using a Rosetta-based approach and dTERMen, an informatics approach. The modeling was complicated by the fact that a high-resolution structure of F5 is not available and the H3 loop of F5 exceeds the length for which current modeling approaches can determine a unique structure. A subset of the predicted mutations from both methods were incorporated into a phage display library of scFvs. This library and a library generated by error-prone PCR were screened for binding affinity to the recombinant antigen. Results from the screens identified favorable mutations which were incorporated into 12 human-IgG1 variants. The best variant, containing eight mutations, improved KD from 0.63 nM (parental) to 0.01 nM. While this did not improve neutralization or therapeutic potency of F5 against IAB, it did increase cross-reactivity to other closely related VEEV epizootic and enzootic strains, demonstrating the potential of this method to rapidly adapt existing therapeutics to emerging viral strains.

affinity-maturation↗

ICER-3D Hyperspectral Image Compression Software

Software has been developed to implement the ICER-3D algorithm. ICER-3D effects progressive, three-dimensional (3D), wavelet-based compression of hyperspectral images. If a compressed data stream is truncated, the progressive nature of the algorithm enables reconstruction of hyperspectral data at fidelity commensurate with the given data volume. The ICER-3D software is capable of providing either lossless or lossy compression, and incorporates an error-containment scheme to limit the effects of data loss during transmission. The compression algorithm, which was derived from the ICER image compression algorithm, includes wavelet-transform, context-modeling, and entropy coding subalgorithms. The 3D wavelet decomposition structure used by ICER-3D exploits correlations in all three dimensions of sets of hyperspectral image data, while facilitating elimination of spectral ringing artifacts, using a technique summarized in "Improving 3D Wavelet-Based Compression of Spectral Images" (NPO-41381), NASA Tech Briefs, Vol. 33, No. 3 (March 2009), page 7a. Correlation is further exploited by a context-modeling subalgorithm, which exploits spectral dependencies in the wavelet-transformed hyperspectral data, using an algorithm that is summarized in "Context Modeler for Wavelet Compression of Hyperspectral Images" (NPO-43239), which follows this article. An important feature of ICER-3D is a scheme for limiting the adverse effects of loss of data during transmission. In this scheme, as in the similar scheme used by ICER, the spatial-frequency domain is partitioned into rectangular error-containment regions. In ICER-3D, the partitions extend through all the wavelength bands. The data in each partition are compressed independently of those in the other partitions, so that loss or corruption of data from any partition does not affect the other partitions. Furthermore, because compression is progressive within each partition, when data are lost, any data from that partition received prior to the loss can be used to reconstruct that partition at lower fidelity. By virtue of the compression improvement it achieves relative to previous means of onboard data compression, this software enables (1) increased return of hyperspectral scientific data in the presence of limits on the rates of transmission of data from spacecraft to Earth via radio communication links and/or (2) reduction in spacecraft radio-communication power and/or cost through reduction in the amounts of data required to be downlinked and stored onboard prior to downlink. The software is also suitable for compressing hyperspectral images for ground storage or archival purposes.

Xie, Hua↗

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale (V.2.0)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore, the resilience challenge for extreme-scale HPC systems requires coordination between various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in future HPC systems, they are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. Therefore, the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance & power efficiency characteristics. Additionally, few implementations of current resilience solutions are portable to newer architectures and software environments that will be deployed on future systems. We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers' understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types. Version 2.0 expands the resilience design pattern classification and catalog to include self-stabilization patterns and reliability, availability and performance models for each structural pattern.

97 MATHEMATICS AND COMPUTING↗