Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Structural error”

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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Near-Real-Time Forecast of Satellite-Based Soil Moisture Using Long Short-Term Memory with an Adaptive Data Integration Kernel

Nowcasts, or near-real-time (NRT) forecasts, of soil moisture based on the Soil Moisture Active and Passive (SMAP) mission could provide substantial value for a range of applications including hazards monitoring and agricultural planning. To provide such a NRT forecast with high fidelity, we enhanced a time series deep learning architecture, long short-term memory (LSTM), with a novel data integration (DI) kernel to assimilate the most recent SMAP observations as soon as they become available. The kernel is adaptive in that it can accommodate irregular observational schedules. Testing over the CONUS, this NRT forecast product showcases predictions with unprecedented accuracy when evaluated against subsequent SMAP retrievals. It showed smaller error than NRT forecasts reported in the literature, especially at longer forecast latency. The comparative advantage was due to LSTM’s structural improvements, as well as its ability to utilize more input variables and more training data. The DI-LSTM was compared to the original LSTM model that runs without data integration, referred to as the projection model here. We found that the DI procedure removed the autocorrelated effects of forcing errors and errors due to processes not represented in the inputs, for example, irrigation and floodplain/lake inundation, as well as mismatches due to unseen forcing conditions. The effects of this purely data-driven DI kernel are discussed for the first time in the geosciences. Furthermore, this work presents an upper-bound estimate for the random component of the SMAP retrieval error.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

Test of Shi et al. Method to Infer the Magnetic Reconnection Geometry from Spacecraft Data: MHD Simulation with Guide Field and Antiparallel Kinetic Simulation

When analyzing data from an array of spacecraft (such as Cluster or MMS) crossing a site of magnetic reconnection, it is desirable to be able to accurately determine the orientation of the reconnection site. If the reconnection is quasi-two dimensional, there are three key directions, the direction of maximum inhomogeneity (the direction across the reconnection site), the direction of the reconnecting component of the magnetic field, and the direction of rough invariance (the "out of plane" direction). Using simulated spacecraft observations of magnetic reconnection in the geomagnetic tail, we extend our previous tests of the direction-finding method developed by Shi et al. (2005) and the method to determine the structure velocity relative to the spacecraft Vstr. These methods require data from four proximate spacecraft. We add artificial noise and calibration errors to the simulation fields, and then use the perturbed gradient of the magnetic field B and perturbed time derivative dB/dt, as described by Denton et al. (2010). Three new simulations are examined: a weakly three-dimensional, i.e., quasi-two-dimensional, MHD simulation without a guide field, a quasi-two-dimensional MHD simulation with a guide field, and a two-dimensional full dynamics kinetic simulation with inherent noise so that the apparent minimum gradient was not exactly zero, even without added artificial errors. We also examined variations of the spacecraft trajectory for the kinetic simulation. The accuracy of the directions found varied depending on the simulation and spacecraft trajectory, but all the directions could be found within about 10 for all cases. Various aspects of the method were examined, including how to choose averaging intervals and the best intervals for determining the directions and velocity. For the kinetic simulation, we also investigated in detail how the errors in the inferred gradient directions from the unmodified Shi et al. method (using the unperturbed gradient) depended on the amplitude of the calibration errors. For an accuracy of 3 for the maximum gradient direction, the calibration errors could be as large as 3% of reconnection magnetic field, while for the same accuracy for the minimum gradient direction, the calibration errors could only be as large as 0.03% of the reconnection magnetic field. These results suggest that the maximum gradient direction can normally be determined by the unmodified Shi et al. method, while the modified method or some other method must be used to accurately determine the minimum gradient direction. The structure velocity was found with magnitude accurate to 2% and direction accurate to within 5%.

Denton, R.↗
DOE OSTI2016

TU-D-201-06: HDR Plan Prechecks Using Eclipse Scripting API

Purpose: Automate brachytherapy treatment plan quality check using Eclipse v13.6 scripting API based on pre-configured rules to minimize human error and maximize efficiency. Methods: The HDR Precheck system is developed based on a rules-driven approach using Eclipse scripting API. This system checks for critical plan parameters like channel length, first source position, source step size and channel mapping. The planned treatment time is verified independently based on analytical methods. For interstitial or SAVI APBI treatment plans, a Patterson-Parker system calculation is performed to verify the planned treatment time. For endobronchial treatments, an analytical formula from TG-59 is used. Acceptable tolerances were defined based on clinical experiences in our department. The system was designed to show PASS/FAIL status levels. Additional information, if necessary, is indicated appropriately in a separate comments field in the user interface. Results: The HDR Precheck system has been developed and tested to verify the treatment plan parameters that are routinely checked by the clinical physicist. The report also serves as a reminder or checklist for the planner to perform any additional critical checks such as applicator digitization or scenarios where the channel mapping was intentionally changed. It is expected to reduce the current manual plan check time from 15 minutes to <1 minute. Conclusion: Automating brachytherapy plan prechecks significantly reduces treatment plan precheck time and reduces human errors. When fully developed, this system will be able to perform TG-43 based second check of the treatment planning system’s dose calculation using random points in the target and critical structures. A histogram will be generated along with tabulated mean and standard deviation values for each structure. A knowledge database will also be developed for Brachyvision plans which will then be used for knowledge-based plan quality checks to further reduce treatment planning errors and increase confidence in the planned treatment.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS2003

XML-Based Generator of C++ Code for Integration With GUIs

An open source computer program has been developed to satisfy a need for simplified organization of structured input data for scientific simulation programs. Typically, such input data are parsed in from a flat American Standard Code for Information Interchange (ASCII) text file into computational data structures. Also typically, when a graphical user interface (GUI) is used, there is a need to completely duplicate the input information while providing it to a user in a more structured form. Heretofore, the duplication of the input information has entailed duplication of software efforts and increases in susceptibility to software errors because of the concomitant need to maintain two independent input-handling mechanisms. The present program implements a method in which the input data for a simulation program are completely specified in an Extensible Markup Language (XML)-based text file. The key benefit for XML is storing input data in a structured manner. More importantly, XML allows not just storing of data but also describing what each of the data items are. That XML file contains information useful for rendering the data by other applications. It also then generates data structures in the C++ language that are to be used in the simulation program. In this method, all input data are specified in one place only, and it is easy to integrate the data structures into both the simulation program and the GUI. XML-to-C is useful in two ways: 1. As an executable, it generates the corresponding C++ classes and 2. As a library, it automatically fills the objects with the input data values.

Hua, Hook↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

FDTD modelling of nanostructured OLEDs: analysis of simulation parameters for accurate radiation patterns

Nanostructures in OLEDs allow to manipulate the radiation pattern and direct light of a specific wavelength into a specific angle in the far field by resonant light outcoupling. We present a theoretical study investigating simulation conditions for accurate radiation patterns employing the FDTD method. Radiation patterns of single dipole emitters placed in a sufficiently large simulation domain are superimposed to model the incoherent emission of a continuous emission layer. The necessary simulation domain size is derived by considering propagation length and field profile of the guided mode of a corresponding unstructured OLED. A 5 nm mesh resolution is determined as a good compromise between accuracy and simulation time. The position of an emitter with respect to the grating has a large influence on the radiation pattern. Nevertheless, we demonstrate for nine different OLED structures that the radiation pattern of a homogeneous emission layer is approximated with an amplitude error of less than 5% by superimposing only four equally spaced dipoles at positions ± (1/8,3/8,5/8,7/8)⋅Λ/2, which avoid points of high symmetry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Linking sintering stresses to nano modification in the microstructure of BaLa4Ti4O15 by transmission electron microscopy

Highlights: • by systematic HRTEM studies we link the microstructural changes in BLT ceramics to the external pressure applied during sintering; • we developed a mechanistic understanding of the role of stress in sintering; • external stresses during sintering affect the microstructural development at the nanoscale level, being responsible for the creation of higher defective bulk and grain boundary regions; • observation of high density of stacking faults (which generally arrises due to the Ti vacancy layers) indicates that the applied stress is modifying the stacking of AO{sub 3} layers of BLT which in turn creates Ti vacancy layer and stacking faults; • stress assisted sintering has, therefore, the potential to be used as a tool to design microstructures and achieve tailored properties, as suggested from our previous results in BLT and BNT. - Abstract: High quality factor and a temperature stable resonant frequency make BaLa{sub 4}Ti{sub 4}O{sub 15} (BLT) ceramics attractive materials for microwave applications. Aiming to exploit the effects of external stresses on the development of textured and anisotropic microstructures to optimise MW properties, the influence of applied external pressure during sintering of BLT ceramics is analysed. HRTEM and geometric phase analysis (GPA) showed that stresses applied during sintering, trigger the nucleation and growth of faults hypothesised to be due to the errors in the AO{sub 3} layer (basal plane) stacking sequence of the hexagonal perovskite structure. The results reveal a strong correlation between the high concentration of structural defects and the development of anisotropic microstructures, which tune the properties of BLT. Stresses applied during sintering are therefore a promising tool to design material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks

The nuclear magnetic resonance (NMR) chemical shift tensor is a highly sensitive probe of the electronic structure of an atom and furthermore its local structure. Recently, machine learning has been applied to NMR in the prediction of isotropic chemical shifts from a structure. Current machine learning models, however, often ignore the full chemical shift tensor for the easier-to-predict isotropic chemical shift, effectively ignoring a multitude of structural information available in the NMR chemical shift tensor. Here we use an equivariant graph neural network (GNN) to predict full 29 Si chemical shift tensors in silicate materials. The equivariant GNN model predicts full tensors to a mean absolute error of 1.05 ppm and is able to accurately determine the magnitude, anisotropy, and tensor orientation in a diverse set of silicon oxide local structures. When compared with other models, the equivariant GNN model outperforms the state-of-the-art machine learning models by 53%. The equivariant GNN model also outperforms historic analytical models by 57% for isotropic chemical shift and 91% for anisotropy. The software is available as a simple-to-use open-source repository, allowing similar models to be created and trained with ease.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Learning in continuous action space for developing high dimensional potential energy models

Reinforcement learning (RL) approaches that combine a tree search with deep learning have found remarkable success in searching exorbitantly large, albeit discrete action spaces, as in chess, Shogi and Go. Many real-world materials discovery and design applications, however, involve multi-dimensional search problems and learning domains that have continuous action spaces. Exploring high-dimensional potential energy models of materials is an example. Traditionally, these searches are time consuming (often several years for a single bulk system) and driven by human intuition and/or expertise and more recently by global/local optimization searches that have issues with convergence and/or do not scale well with the search dimensionality. Here, in a departure from discrete action and other gradient-based approaches, we introduce a RL strategy based on decision trees that incorporates modified rewards for improved exploration, efficient sampling during playouts and a “window scaling scheme" for enhanced exploitation, to enable efficient and scalable search for continuous action space problems. Using high-dimensional artificial landscapes and control RL problems, we successfully benchmark our approach against popular global optimization schemes and state of the art policy gradient methods, respectively. We demonstrate its efficacy to parameterize potential models (physics based and high-dimensional neural networks) for 54 different elemental systems across the periodic table as well as alloys. We analyze error trends across different elements in the latent space and trace their origin to elemental structural diversity and the smoothness of the element energy surface. Broadly, our RL strategy will be applicable to many other physical science problems involving search over continuous action spaces.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Separability of Mesh Bias and Parametric Uncertainty for a Full System Thermal Analysis

When making computational simulation predictions of multiphysics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. Here, for this analysis, a verification, validation, and uncertainty quantification (VVUQ) workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification (UQ) simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. In conclusion, based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias is used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes use of computing resources.

42 ENGINEERING↗
DOE OSTI2018

Separability of Mesh Bias and Parametric Uncertainty for a Full System Thermal Analysis

When making computational simulation predictions of multi-physics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. For this analysis a verification, validation and uncertainty quantification workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. Based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias are used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes computing resources.

42 ENGINEERING↗
NASA NTRS1974

Estimation of structural parameters from dynamic test data

Parameters for a lumped linear model approximating a distributed elastic structure are determined from dynamic test data comprised of several mode shapes and frequencies. Measurement errors, nonlinear response, and nonmeasurable quantities such as mode slope components are accommodated. Some mass and stiffness parameters may be known accurately, whereas the remainder are to be estimated. The method entails minimizing a quadratic function of the difference between corresponding modes and frequencies of the theoretical model and the test specimen. This technique was applied to some actual vibration test data, and the special techniques that are required to overcome convergence problems are described.

Hall, B. M.↗
NASA NTRS1976

A mathematical analysis of the theory of interplanetary scintillation in the weak scattering approximation

A simplified analytical technique is presented for modeling the interplanetary scintillation of radio sources of finite angular size with a power-law electron-density-fluctuation power spectrum. The simplification results from the representation of the scintillation spectrum in confluent hypergeometric functions. The approximations presented allow fast numerical evaluation of a spectrum for a weakly scattering but extended medium with less than 10% error over the entire spectrum. Parameters describing anisotropic electron irregularities as well as anisotropic source structure are included, and the dependence of the spectrum normalization on the scales of the medium is derived explicitly. The parametric description of the domains of convergence of the approximate expansions also provides a simple conceptualization of the relative contributions of the scattered radiation along the line of sight to the observed spectrum. This is particularly useful for sources of finite angular size. This technique is applied to previously published observations.

Mitchell, D. G.↗
NASA NTRS1979

Oceanic geoid and tides derived from GEOS 3 satellite data in the Northwestern Atlantic Ocean

Two sets of GEOS 3 altimeter data which fall within about a 2.5-deg width are analyzed for ocean geoid and tides. One set covers a path from Newfoundland to Cuba, and the other a path from Puerto Rico to the North Carolina coast. Forty different analyses using various parameters are performed in order to investigate convergence. Profiles of the geoid and four tides, M2, O1, S2, and K1, are derived along the two strips. While the analyses produced convergent solutions for all 40 cases, the uncertainty caused by the linear orbital bias error of the satellite is too large to claim that the solutions represent the true ocean tides in the area. A spot check of the result with the Mode deep-sea tide gauge data shows poor agreement. A positive conclusion of this study is that despite the uncertain orbital error the oceanic geoid obtained through this analysis can improve significantly the short-wavelength structure over existing spherical harmonic geoid models.

Won, I. J.↗
NASA NTRS1979

Covariance analyses of satellite-derived mesoscale wind fields

Statistical structure functions have been computed independently for nine satellite-derived mesoscale wind fields that were obtained on two different days. Small cumulus clouds were tracked at 5 min intervals, but since these clouds occurred primarily in the warm sectors of midlatitude cyclones the results cannot be considered representative of the circulations within cyclones in general. The field structure varied considerably with time and was especially affected if mesoscale features were observed. The wind fields on the 2 days studied were highly anisotropic with large gradients in structure occurring approximately normal to the mean flow. Structure function calculations for the combined set of satellite winds were used to estimate random error present in the fields. It is concluded for these data that the random error in vector winds derived from cumulus cloud tracking using high-frequency satellite data is less than 1.75 m/s. Spatial correlation functions were also computed for the nine data sets. Normalized correlation functions were considerably different for u and v components and decreased rapidly as data point separation increased for both components. The correlation functions for transverse and longitudinal components decreased less rapidly as data point separation increased.

Maddox, R. A.↗
NASA NTRS1980

Development of advanced techniques for rotorcraft state estimation and parameter identification

An integrated methodology for rotorcraft system identification consists of rotorcraft mathematical modeling, three distinct data processing steps, and a technique for designing inputs to improve the identifiability of the data. These elements are as follows: (1) a Kalman filter smoother algorithm which estimates states and sensor errors from error corrupted data. Gust time histories and statistics may also be estimated; (2) a model structure estimation algorithm for isolating a model which adequately explains the data; (3) a maximum likelihood algorithm for estimating the parameters and estimates for the variance of these estimates; and (4) an input design algorithm, based on a maximum likelihood approach, which provides inputs to improve the accuracy of parameter estimates. Each step is discussed with examples to both flight and simulated data cases.

Hall, W. E., Jr.↗
NASA NTRS1986

Optimization of Antenna-Structure Design

Conference paper describes application of optimality criterion to design of microwave dish antenna. For purpose of study, overall design objective is to minimize structural weight, subject to design constraints that antenna-pointing and microwave-path-length errors not exceed specified values. Design constraints and optimality criterion satisfied in same procedure.

Levy, R.↗