Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “error analysis”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA

Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed orbital-by-orbital analysis of these corrections for three semi-local density functional approximations (DFAs) situated on the three lowest rungs of Jacob’s ladder of approximations. The analysis is based on Fermi–Löwdin Orbital Self-Interaction Correction (FLOSIC) calculations performed at several steps along the reaction pathway from the reactants (R) to the transition state (TS) to the products (P) for four representative reactions selected from the BH76 benchmark set. For all three functionals, the major contribution to self-interaction corrections of the barrier heights can be traced to stretched bond orbitals that develop near the TS configuration. The magnitude of the ratio of the self-exchange–correlation energy to the self-Hartree energy (XC/H) for a given orbital is introduced as an indicator of one-electron self-interaction error. XC/H = 1.0 implies that an orbital’s self-exchange–correlation energy exactly cancels its self-Hartree energy and that the orbital, therefore, makes no contribution to the SIC in the FLOSIC scheme. For the practical DFAs studied here, XC/H spans a range of values. Here, the largest values are obtained for stretched or strongly lobed orbitals. We show that significant differences in XC/H for corresponding orbitals in the R, TS, and P configurations can be used to identify the major contributors to the SIC of barrier heights and reaction energies. Based on such comparisons, we suggest that barrier height predictions made using the strongly constrained and appropriately normed meta-generalized gradient approximation may have attained the best accuracy possible for a semi-local functional using the Perdew–Zunger SIC approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Analysis of field errors for LARP Nb 3 Sn HQ03 quadrupole magnet

The U.S. LHC Accelerator Research Program, in close collaboration with CERN, has developed three generations of high-gradient quadrupole (HQ) Nb 3 Sn model magnets, to support the development of the 150 mm aperture Nb 3 Sn quadrupole magnets for the High-Luminosity LHC. The latest generation, HQ03, featured coils with better uniformity of coil dimensions and properties than the earlier generations. We tested the HQ03 magnet at FNAL, including the field quality study. The profiles of low-order harmonics along the magnet aperture observed at 15 kA, 1.9 K can be traced back to the assembled coil pack before the magnet assembly. Based on the measured harmonics in the magnet center region, the coil block positioning tolerance was analyzed and compared with earlier HQ01 and HQ02 magnets to correlate with coil and magnet fabrication. Our study the capability of correcting the low-order non-allowed field errors, magnetic shims were installed in HQ03. Furthermore, the expected shim contribution agreed well with the calculation. For the persistent-current effect, the measured a4 can be related to 4% higher in the strand magnetization of one coil with respect to the other three coils. Lastly, we compare the field errors due to the inter-strand coupling currents between HQ03 and HQ02.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

SU-E-T-114: Analysis of MLC Errors On Gamma Pass Rates for Patient-Specific and Conventional Phantoms

Purpose: To evaluate whether a 3D patient-specific phantom is better able to detect known MLC errors in a clinically delivered treatment plan than conventional phantoms. 3D printing may make fabrication of such phantoms feasible. Methods: Two types of MLC errors were introduced into a clinically delivered, non-coplanar IMRT, partial brain treatment plan. First, uniformly distributed random errors of up to 3mm, 2mm, and 1mm were introduced into the MLC positions for each field. Second, systematic MLC-bank position errors of 5mm, 3.5mm, and 2mm due to simulated effects of gantry and MLC sag were introduced. The original plan was recalculated with these errors on the original CT dataset as well as cylindrical and planar IMRT QA phantoms. The original dataset was considered to be a perfect 3D patient-specific phantom. The phantoms were considered to be ideal 3D dosimetry systems with no resolution limitations. Results: Passing rates for Gamma Index (3%/3mm and no dose threshold) were calculated on the 3D phantom, cylindrical phantom, and both on a composite and field-by-field basis for the planar phantom. Pass rates for 5mm systematic and 3mm random error were 86.0%, 89.6%, 98% and 98.3% respectively. For 3.5mm systematic and 2mm random error the pass rates were 94.7%, 96.2%, 99.2% and 99.2% respectively. For 2mm systematic error with 1mm random error the pass rates were 99.9%, 100%, 100% and 100% respectively. Conclusion: A 3D phantom with the patient anatomy is able to discern errors, both severe and subtle, that are not seen using conventional phantoms. Therefore, 3D phantoms may be beneficial for commissioning new treatment machines and modalities, patient-specific QA and end-to-end testing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-D-BRA-03: Analysis of Systematic Errors with 2D/3D Image Registration for Target Localization and Treatment Delivery in Stereotactic Radiosurgery

Purpose: Determine systematic deviations between 2D/3D and 3D/3D image registrations with six degrees of freedom (6DOF) for various imaging modalities and registration algorithms on the Varian Edge Linac. Methods: The 6DOF systematic errors were assessed by comparing automated 2D/3D (kV/MV vs. CT) with 3D/3D (CBCT vs. CT) image registrations from different imaging pairs, CT slice thicknesses, couch angles, similarity measures, etc., using a Rando head and a pelvic phantom. The 2D/3D image registration accuracy was evaluated at different treatment sites (intra-cranial and extra-cranial) by statistically analyzing 2D/3D pre-treatment verification against 3D/3D localization of 192 Stereotactic Radiosurgery/Stereotactic Body Radiation Therapy treatment fractions for 88 patients. Results: The systematic errors of 2D/3D image registration using kV-kV, MV-kV and MV-MV image pairs using 0.8 mm slice thickness CT images were within 0.3 mm and 0.3° for translations and rotations with a 95% confidence interval (CI). No significant difference between 2D/3D and 3D/3D image registrations (P>0.05) was observed for target localization at various CT slice thicknesses ranging from 0.8 to 3 mm. Couch angles (30, 45, 60 degree) did not impact the accuracy of 2D/3D image registration. Using pattern intensity with content image filtering was recommended for 2D/3D image registration to achieve the best accuracy. For the patient study, translational error was within 2 mm and rotational error was within 0.6 degrees in terms of 95% CI for 2D/3D image registration. For intra-cranial sites, means and std. deviations of translational errors were −0.2±0.7, 0.04±0.5, 0.1±0.4 mm for LNG, LAT, VRT directions, respectively. For extra-cranial sites, means and std. deviations of translational errors were - 0.04±1, 0.2±1, 0.1±1 mm for LNG, LAT, VRT directions, respectively. 2D/3D image registration uncertainties for intra-cranial and extra-cranial sites were comparable. Conclusion: The Varian Edge radiosurgery 6DOF-based system, can perform 2D/3D image registration with high accuracy for target localization in image-guided stereotactic radiosurgery. The work was supported by a Research Scholar Grant, RSG-15-137-01-CCE from the American Cancer Society.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

The Importance of Being Inconsistent

We review the role of self-consistency in density functional theory (DFT). We apply a recent analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using better densities. Finally, we review the history of these approaches, discuss many of their applications, and give simple pedagogical examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Errors from Image Analysis

Presenting a systematic study of the standard analysis of rod-pinch radiographs for obtaining quantitative measurements of areal mass densities, and making suggestions for improving the methodology of obtaining quantitative information from radiographed objects.

Mathematics & Computing(97)↗
DOE OSTI2017

Analysis of operator splitting errors for near-limit flame simulations

High-fidelity simulations of ignition, extinction and oscillatory combustion processes are of practical interest in a broad range of combustion applications. Splitting schemes, widely employed in reactive flow simulations, could fail for stiff reaction–diffusion systems exhibiting near-limit flame phenomena. The present work first employs a model perfectly stirred reactor (PSR) problem with an Arrhenius reaction term and a linear mixing term to study the effects of splitting errors on the near-limit combustion phenomena. Analysis shows that the errors induced by decoupling of the fractional steps may result in unphysical extinction or ignition. The analysis is then extended to the prediction of ignition, extinction and oscillatory combustion in unsteady PSRs of various fuel/air mixtures with a 9-species detailed mechanism for hydrogen oxidation and an 88-species skeletal mechanism for n-heptane oxidation, together with a Jacobian-based analysis for the time scales. The tested schemes include the Strang splitting, the balanced splitting, and a newly developed semi-implicit midpoint method. Results show that the semi-implicit midpoint method can accurately reproduce the dynamics of the near-limit flame phenomena and it is second-order accurate over a wide range of time step size. For the extinction and ignition processes, both the balanced splitting and midpoint method can yield accurate predictions, whereas the Strang splitting can lead to significant shifts on the ignition/extinction processes or even unphysical results. With an enriched H radical source in the inflow stream, a delay of the ignition process and the deviation on the equilibrium temperature are observed for the Strang splitting. On the contrary, the midpoint method that solves reaction and diffusion together matches the fully implicit accurate solution. The balanced splitting predicts the temperature rise correctly but with an over-predicted peak. For the sustainable and decaying oscillatory combustion from cool flames, both the Strang splitting and the midpoint method can successfully capture the dynamic behavior, whereas the balanced splitting scheme results in significant errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Assessment of Gamma-Ray-Spectra Analysis Method Utilizing the Fireworks Algorithm for Various Error Measures

The analysis of measured data plays a significant role in enhancing nuclear nonproliferation mainly by inferring the presence of patterns associated with special nuclear materials. Among various types of measurements, gamma-ray spectra is the widest utilized type of data in nonproliferation applications. In this paper, a method that employs the fireworks algorithm (FWA) for analyzing gamma-ray spectra aiming at detecting gamma signatures is presented. In particular, FWA is utilized to fit a set of known signatures to a measured spectrum by optimizing an objective function, where non-zero coefficients express the detected signatures. FWA is tested on a set of experimentally obtained measurements optimizing various objective functions—MSE, RMSE, Theil-2, MAE, MAPE, MAP—with results exhibiting its potential in providing highly accurate and precise signature detection. Finally and furthermore, FWA is benchmarked against genetic algorithms and multiple linear regression, showing its superiority over those algorithms regarding precision with respect to MAE, MAPE, and MAP measures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Statistical Analysis of Rounded Data: Measurement Errors vs Rounding Errors

Since data for statistical analysis are always given in a discretized form, observations contain not only measurement errors but also rounding errors which are determined by the discretization step. In this paper we consider situations where the rounding errors are considerable: they are comparable to or even greater (in average) than the measurement errors. It is shown that it can be reasonable to increase the measurement errors in order to reduce the error of the final result.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Enabling Predictive Simulation and UQ of Complex Multiphysics PDE Systems by the Development of Goal-Oriented Variational Sensitivity Analysis and a-Posteriori Error Estimation Methods

This project addressed the challenge of predictive computational analysis of strongly coupled, highly nonlinear multiphysics systems characterized by multiple physical phenomena that span a large range of length- and time-scales. Specifically, the project was focused on computational estimation of numerical error and sensitivity analysis of computational solutions with respect to variations in parameters and data. In addition, the project investigated the use of accurate computational estimates to guide efficient adaptive discretization. The project developed, analyzed and evaluated new variational adjoint-based techniques for integration, model, and data error estimation/control and sensitivity analysis, in evolutionary multiphysics multiscale simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

IMRT QA: Selecting gamma criteria based on error detection sensitivity

Purpose: The gamma comparison is widely used to evaluate the agreement between measurements and treatment planning system calculations in patient-specific intensity modulated radiation therapy (IMRT) quality assurance (QA). However, recent publications have raised concerns about the lack of sensitivity when employing commonly used gamma criteria. Understanding the actual sensitivity of a wide range of different gamma criteria may allow the definition of more meaningful gamma criteria and tolerance limits in IMRT QA. We present a method that allows the quantitative determination of gamma criteria sensitivity to induced errors which can be applied to any unique combination of device, delivery technique, and software utilized in a specific clinic. Methods: A total of 21 DMLC IMRT QA measurements (ArcCHECK®, Sun Nuclear) were compared to QA plan calculations with induced errors. Three scenarios were studied: MU errors, multi-leaf collimator (MLC) errors, and the sensitivity of the gamma comparison to changes in penumbra width. Gamma comparisons were performed between measurements and error-induced calculations using a wide range of gamma criteria, resulting in a total of over 20 000 gamma comparisons. Gamma passing rates for each error class and case were graphed against error magnitude to create error curves in order to represent the range of missed errors in routine IMRT QA using 36 different gamma criteria. Results: This study demonstrates that systematic errors and case-specific errors can be detected by the error curve analysis. Depending on the location of the error curve peak (e.g., not centered about zero), 3%/3 mm threshold = 10% at 90% pixels passing may miss errors as large as 15% MU errors and ±1 cm random MLC errors for some cases. As the dose threshold parameter was increased for a given %Diff/distance-to-agreement (DTA) setting, error sensitivity was increased by up to a factor of two for select cases. This increased sensitivity with increasing dose threshold was consistent across all studied combinations of %Diff/DTA. Criteria such as 2%/3 mm and 3%/2 mm with a 50% threshold at 90% pixels passing are shown to be more appropriately sensitive without being overly strict. However, a broadening of the penumbra by as much as 5 mm in the beam configuration was difficult to detect with commonly used criteria, as well as with the previously mentioned criteria utilizing a threshold of 50%. Conclusions: We have introduced the error curve method, an analysis technique which allows the quantitative determination of gamma criteria sensitivity to induced errors. The application of the error curve method using DMLC IMRT plans measured on the ArcCHECK® device demonstrated that large errors can potentially be missed in IMRT QA with commonly used gamma criteria (e.g., 3%/3 mm, threshold = 10%, 90% pixels passing). Additionally, increasing the dose threshold value can offer dramatic increases in error sensitivity. This approach may allow the selection of more meaningful gamma criteria for IMRT QA and is straightforward to apply to other combinations of devices and treatment techniques.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

On the Representativity of Electrode Microstructure Parameters and Their Electrochemical Response for Lithium Ion Batteries

Lithium-ion battery electrochemical models require an accurate description of the electrodes microstructures to be predictive that can be achieved through nanoscale imaging. Such observations are however limited by their field of view (FOV), as they provide only a subset of the whole electrode volume that does not necessarily represent the whole electrode microstructure heterogeneity, and therefore can bias the microstructure analysis. A microstructure scale electrochemical model was used to investigate lithium plating onset, material non-uniform utilization, and in-plane heterogeneities for an NMC-graphite full cell. To evaluate the representativeness, and thus relevance, of these model predictions, a coupled representativity analysis has been performed on the microstructure parameters and, in a novel way, on the full cell electrochemical response. Electrode microstructure parameters representativeness has been first quantified using the representative volume element (RVE) methodology. The RVE major flaw is that ultimately it can only conclude if a FOV contains representative subvolumes of the FOV, but not if the FOV itself is representative of the electrode volume. Analysis can conclude negatively ('FOV is not representative'), but not positively ('FOV is representative'). One major contribution of this work was to quantify the convergence of the RVE size with the FOV, to actually investigate the FOV representativeness and thus partly remedy this intrinsic limitation. The analysis determined that performing a standard RVE calculation, without exploring its FOV convergence, is likely to strongly underestimate the actual RVE size. The new RVE methodology has been automated in the NREL open-source Microstructure Analysis Toolbox (MATBOX) and is available to the battery community. Representativeness of microstructure parameters is however only an intermediate step, as the end-results of an electrochemical model are performances predictions. Indeed, what is the practical consequence of a given deviation for a microstructure parameter? The microstructure parameter deviation propagations to the 3D microstructure scale electrochemical response have been then quantified for different charge rates. This defines a threshold for the microstructure parameters FOV for a desired maximum deviation of the electrochemical response. Such deviation propagation analysis is analogous to error propagation analysis and is necessary to determine the relevance of microstructure scale model predictions for macroscale predictions. Electrochemical model shows cell representative section areas are increasing with C-rate, due to higher in-plane heterogeneities, indicating larger FOVs are required specifically for fast charge modeling. Therefore, we introduced the novel concept of electrochemical RVE (eRVE) that is a function of the operating conditions (thus defined as a dynamic RVE), with an increasing dependence with the C-rate. Representativity analysis of the investigated cell determined a FOV of 144.4 x 54.4 m2 is large enough to establish a convergence on the representative section areas for low to intermediate C-rate (=2.5C), but not large enough to conclude for higher rates. This work aims to emphasize the importance of representativity analysis for LIB electrode microstructures, as it is required to estimate the error, and thus the relevance, of microstructure parameters intended to be used in macroscale models. The methodology and results can help researchers to select the relevant imaging and associated FOV required to provide accurate enough microstructure parameters.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Using an Explainable Machine Learning Approach to Characterize Earth System Model Errors: Application of SHAP Analysis to Modeling Lightning Flash Occurrence

Abstract Computational models of the Earth System are critical tools for modern scientific inquiry. Efforts toward evaluating and improving errors in representations of physical and chemical processes in these large computational systems are commonly stymied by highly nonlinear and complex error behavior. Recent work has shown that these errors can be effectively predicted using modern Artificial Intelligence (A.I.) techniques. In this work, we go beyond these previous studies to apply an explainable A.I. technique to not only predict model errors but also move toward understanding the underlying reasons for successful error prediction. We use XGBoost classification trees and SHapley Additive exPlanations analysis to explore the errors in the prediction of lightning occurrence in the NASA Goddard Earth Observing System model, a widely used Earth System Model. This explainable error prediction system can effectively predict the model error and indicates that the errors are strongly related to convective processes and the characteristics of the land surface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Enabling Predictive Simulation and UQ of Complex Multiphysics PDE Systems by the Development of Goal-Oriented Variational Sensitivity Analysis and A Posteriori Error Estimation Methods

It was demonstrated that a posteriori analyses in general and in particular one that uses adjoint methods can accurately and efficiently compute numerical error estimates and sensitivity for critical Quantities of Interest (QoIs) that depend on a large number of parameters. Activities include: analysis and implementation of several time integration techniques for solving system of ODEs as typically obtained from spatial discretization of PDE systems; multirate integration methods for ordinary differential equations; formulation and analysis of an iterative multi-discretization Galerkin finite element method for multi-scale reaction-diffusion equations; investigation of an inexpensive postprocessing technique to estimate the error of finite element solution of the second-order quasi-linear elliptic problems measured in some global metrics; investigation of an application of the residual-based a posteriori error estimates to symmetric interior penalty discontinuous Galerkin method for solving a class of second order quasi-linear elliptic problems; a posteriori analysis of explicit time integrations for system of linear ordinary differential equations; derivation of accurate a posteriori goal oriented error estimates for a user-defined quantity of interest for two classes of first and second order IMEX schemes for advection-diffusion-reaction problems; Postprocessing finite element solution; and A Bayesian Framework for Uncertain Quantification of Porous Media Flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Investigating Resilience of Loops in HPC Programs: A Semantic Approach with LLMs

Soft errors have become one of the major concerns for the error resilience of the HPC applications as those errors may cause HPC applications to generate serious outcomes such as silent data corruptions (SDCs). Protecting the applications from soft errors is an essential while challenging task. Among different approaches, obtaining a profound understanding of the resilience proneness of an application is very important to devise efficient error detection and recovery strategies. Given the scale of the HPC applications both in the code size and execution time, there are often cases that the error propagation analysis on such applications would produce a massive volume of unstructured data, which requires a significant amount of efforts, to process and to obtain indicating actions towards error protection. In this paper, we present a control-flow based visual analysis framework to help the users conduct error propagation analysis and identify the critical sections of a program that may have a higher likelihood of leading to erroneous outcomes when affected by the control flow related errors. We also design and implement the scalable visualization framework - ResilienceVis that efficiently and effectively visualizes the affected program states under errors and the propagation traces for an application in a user-friendly manner, and eventually, we combine the analysis and visualization to exhibit the error-proneness of the different sections of applications.

Jiang, Hailong↗