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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multi-Model and Multi-Scale Global Sensitivity Analysis for Identifying Controlling Processes of Complex Systems

An environmental model consists of multiple process level sub-models, and each sub-model represents a process that is key to the operation of the simulated system. Global sensitivity analysis methods have been widely used to identify important processes for system model development and improvement. The existing methods of global sensitivity analysis only consider parametric uncertainty, and are not capable of handling model uncertainty caused by multiple process models that arise from competing hypotheses about one or more processes. To address this problem, this project develops a new method to probe model output sensitivity to competing process models by integrating model averaging methods with variance-based global sensitivity analysis to address uncertainty in process models and parameters. The new method yields three process sensitivity indices. The first one is called first-order process sensitivity index, and it is derived as a single summary measure of relative process importance. Evaluating the index is computationally expensive, because it relies in a Monte Carlo scheme that requires thousands and even millions of model executions. To reduce computational cost, this project develops a computationally efficient, quasi Monte Carlo method, and this method is presented in Chapter 2 of this report with and a numerical example for demonstration. The numerical example shows that the results of the quasi Monte Carlo method are substantially close to those of the full Monte Carlo method, but the computational cost of the quasi Monte Carlo method is only 0.7% of that of the full Monte Carlo method. The second index is called total-effect process sensitivity index, and it measures interactions between different processes. Therefore, this sensitivity index includes the first-order process sensitivity index, and can be used to identify influential processes. On the other hand, the total-effect process sensitivity index can also be used to screen non-influential processes. This is demonstrated by two numerical examples using the Sobol-G* functions and groundwater flow models that consider recharge process, geological process, and snowmelt process. The numerical examples shows that the total-effect process sensitivity index is more informative than the first-order process sensitivity. The derivation of the process sensitivity index and the numerical examples are discussed in Chapter 3. Chapter 4 presents two computationally efficient methods for screening non-influential processes to exclude them from further investigation. The two methods are the multi-model difference-based sensitivity (MMDS) analysis method, which can be implemented using the Latin Hypercube Sampling. The second one is the implementation of MMDS method using a binning method. The numerical example for the Sobol-G* function indicates the two methods are capable of identifying non-influential models, and the numerical examples for the groundwater flow and reactive transport show that the two methods are effective for groundwater problems. However, it should be noted that the two methods are numerical approximations, and they can only be used for screening non-influential processes, not for ranking importance of system processes. All the sensitivity analysis methods are implemented by developing python codes, and the codes are in a software called SAMMPY: a python package for process sensitivity analysis under multiple models. The SAMMPY design and structure are discussed in Chapter 5, and the package is released to the public for free download.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Sensitivity analysis of generic deep geologic repository with focus on spatial heterogeneity induced by stochastic fracture network generation

Geologic Disposal Safety Assessment Framework is a state-of-the-art simulation software toolkit for probabilistic post-closure performance assessment of systems for deep geologic disposal of nuclear waste developed by the United States Department of Energy. This paper presents a generic reference case and shows how it is being used to develop and demonstrate performance assessment methods within the Geologic Disposal Safety Assessment Framework that mitigate some of the challenges posed by high uncertainty and limited computational resources. Variance-based global sensitivity analysis is applied to assess the effects of spatial heterogeneity using graph-based summary measures for scalar and time-varying quantities of interest. Behavior of the system with respect to spatial heterogeneity is further investigated using ratios of water fluxes. This analysis shows that spatial heterogeneity is a dominant uncertainty in predictions of repository performance which can be identified in global sensitivity analysis using proxy variables derived from graph descriptions of discrete fracture networks. New quantities of interest defined using water fluxes proved useful for better understanding overall system behavior.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Updimensioning strategy derived from synthetic equiaxed grain structures for approximating 3D grain size distributions from 2D visualizations with 1D parameters

We generated synthetic equiaxed grain structures using computer graphics software to explore the relationship between various grain size determination methods and true three-dimensional (3D) grain diameters. Mirroring grain measurement techniques, the synthetic 3D grain structures are imaged as 2D micrographs which are measured to yield 1D grain size parameters. Synthetic grain structures provide data at a mass scale and permit exploration of both polished and fractured surface micrographs, revealing one-to-one correspondence between exposed 2D grain cross-sections and individual 3D grains. Analysis of this correspondence yielded a procedure to approximate 3D equiaxed grain size and volume distributions based on the mode of the 2D fractograph grain size distribution. The 3D approximation procedure is shown to be less susceptible to different imaging conditions that affect small, undiscernible grains compared to the standard planimetric and linear intercept methods, which by design also tend to underestimate the 3D grain diameter. The procedure requires larger sample sizes to lower variance and a deeper analysis which could become more practical with machine learning (ML) models for grain boundary segmentation, which synthetic grain structures can help train. This work lays the foundation for analyzing other grain distributions such as columnar and composite grains in similar depth.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Frequency domain analysis of errors in cross-correlations of ambient seismic noise

We analyse random errors (variances) in cross-correlations of ambient seismic noise in the frequency domain, which differ from previous time domain methods. Extending previous theoretical results on ensemble averaged cross-spectrum, we estimate confidence interval of stacked cross-spectrum of finite amount of data at each frequency using non-overlapping windows with fixed length. The extended theory also connects amplitude and phase variances with the variance of each complex spectrum value. Analysis of synthetic stationary ambient noise is used to estimate the confidence interval of stacked cross-spectrum obtained with different length of noise data corresponding to different number of evenly spaced windows of the same duration. This method allows estimating Signal/Noise Ratio (SNR) of noise cross-correlation in the frequency domain, without specifying filter bandwidth or signal/noise windows that are needed for time domain SNR estimations. Based on synthetic ambient noise data, we also compare the probability distributions, causal part amplitude and SNR of stacked cross-spectrum function using one-bit normalization or pre-whitening with those obtained without these pre-processing steps. Natural continuous noise records contain both ambient noise and small earthquakes that are inseparable from the noise with the existing pre-processing steps. Using probability distributions of random cross-spectrum values based on the theoretical results provides an effective way to exclude such small earthquakes, and additional data segments (outliers) contaminated by signals of different statistics (e.g. rain, cultural noise), from continuous noise waveforms. This technique is applied to constrain values and uncertainties of amplitude and phase velocity of stacked noise cross-spectrum at different frequencies, using data from southern California at both regional scale (~35 km) and dense linear array (~20 m) across the plate-boundary faults. A block bootstrap resampling method is used to account for temporal correlation of noise cross-spectrum at low frequencies (0.05–0.2 Hz) near the ocean microseismic peaks.

58 GEOSCIENCES↗
DOE OSTI2016

Quantum mechanical expansion of variance of a particle in a weakly non-uniform electric and magnetic field

We have solved the Heisenberg equation of motion for the time evolution of the position and momentum operators for a non-relativistic spinless charged particle in the presence of a weakly non-uniform electric and magnetic field. It is shown that the drift velocity operator obtained in this study agrees with the classical counterpart, and that, using the time dependent operators, the variances in position and momentum grow with time. The expansion rate of variance in position and momentum are dependent on the magnetic gradient scale length, however, independent of the electric gradient scale length. In the presence of a weakly non-uniform electric and magnetic field, the theoretical expansion rates of variance expansion are in good agreement with the numerical analysis. It is analytically shown that the variance in position reaches the square of the interparticle separation, which is the characteristic time much shorter than the proton collision time of plasma fusion. After this time, the wavefunctions of the neighboring particles would overlap, as a result, the conventional classical analysis may lose its validity. The broad distribution of individual particle in space means that their Coulomb interactions with other particles become weaker than that expected in classical mechanics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Catalytic resonance theory for parametric uncertainty of programmable catalysis

Microkinetic models are useful tools for screening catalytic materials; however, errors in their input parameters can lead to significant uncertainty in model predictions of catalyst performance. Here, in this work, we investigate the impact of linear scaling and Brønsted-Evans-Polanyi relation parametric uncertainty on microkinetic predictions of programmable-catalyst performance. Two case studies are considered: a generic A-to-B prototype reaction and the oxygen evolution reaction (OER). The results show that error-unaware models can accurately predict trends and, for the prototype reaction, values of optimal waveform parameters. The specific model parameters driving output uncertainty are identified via variance-based global sensitivity analysis. However, predictions of dynamic rate enhancement can decrease when uncertainty is propagated into the models. In both cases, we identify operating conditions where the programmable catalyst achieves a rate enhancement of at least one order of magnitude despite parametric uncertainty in the model, supporting programmable catalysis as a viable strategy for exceeding the Sabatier limit.

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

Evaluation of multiple reduced-order models to enhance confidence in global sensitivity analyses

Variance-based global sensitivity analysis (e.g., the Sobol' sensitivity index) can be used to identify the important parameters over the entire parameter space. However, one often cannot afford the computational costs of sampling-based approaches in combination with expensive high-fidelity forward models. Reduced-order models (ROM) can substantially accelerate calculation of these sensitivities. However, it is usually difficult to determine what type of ROM should be used and how accurately the ROM represents the high-fidelity model (HFM) results. Here in this paper, we propose to concurrently use multiple ROMs as a way to assess the robustness of the model-reduction method. Two sets of HFM simulations are needed, one set for building ROMs and the other for validating ROMs. Our goal is to keep the total number of HFM simulations to a minimum. Ideally some of the HFM simulations in the first set can be shared by different ROMs. Based on validation results, the ROMs can be combined with different schemes. We demonstrate that we can achieve the goal by using four different ROMs and still considerably save computational time compared to using traditional HFM simulation for calculating sensitivity indices. We apply the approach to an example problem of a large-scale geological carbon dioxide storage system, in which the objective is to calculate a sensitivity index to identify important parameters. For this problem, the locally best ROM provides better estimates than the weighted average from all ROMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A predictive discrete-continuum multiscale model of plasticity with quantified uncertainty

Multiscale models of materials, consisting of upscaling discrete simulations to continuum models, are unique in their capability to simulate complex materials behavior. The fundamental limitation in multiscale models is the presence of uncertainty in the computational predictions delivered by them. In this work, a sequential multiscale model has been developed, incorporating discrete dislocation dynamics (DDD) simulations and a strain gradient plasticity (SGP) model to predict the size effect in plastic deformations of metallic micro-pillars. The DDD simulations include uniaxial compression of micro-pillars with different sizes and over a wide range of initial dislocation densities and spatial distributions of dislocations. An SGP model is employed at the continuum level that accounts for the size-dependency of flow stress and hardening rate. Sequences of uncertainty analyses have been performed to assess the predictive capability of the multiscale model. The variance-based global sensitivity analysis determines the effect of parameter uncertainty on the SGP model prediction. The multiscale model is then constructed by calibrating the continuum model using the data furnished by the DDD simulations. A Bayesian calibration method is implemented to quantify the uncertainty due to microstructural randomness in discrete dislocation simulations (density and spatial distribution of dislocations) on the macroscopic continuum model prediction (size effect in plastic deformation). Here, the outcomes of this study indicate that the discrete-continuum multiscale model can accurately simulate the plastic deformation of micro-pillars, despite the significant uncertainty in the DDD results. Additionally, depending on the macroscopic features represented by the DDD simulations, the SGP model can reliably predict the size effect in plasticity responses of the micropillars with below 10% of error.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Satellite-Derived Upper-Ocean Stratification Data Set for the Tropical North Atlantic With Potential Applications for Hurricane Intensity Prediction

Upper-ocean stratification strongly impacts vertical mixing and the heat flux between the ocean and atmosphere, especially under extreme conditions of tropical cyclones (TCs). Knowledge of prestorm stratification is important for accurate TC intensity prediction. In situ observations of the tropical ocean have significantly increased in the past decade. However, they are still too sparse to resolve ocean stratification variability in near-real time and on small spatial scales. Here, in this study, based on long-term observations and an ocean reanalysis data set from 2004–2017, we investigate the possibility of retrieving upper-ocean stratification from sea surface temperature (SST), sea surface salinity (SSS), and sea surface height (SSH) using a simple regression method. It is found that more than 90% of the mean seasonal cycle and about 30% to 80% of temperature and salinity stratification anomalies can be reconstructed using surface data from either observations or an ocean reanalysis. Simple regression can be used with satellite observations to create a high-resolution, near-real-time-gridded ocean stratification data set that successfully reproduces both the large and mesoscale variability of ocean stratification. When used in a simple expression for TC-induced SST cooling, the satellite-derived stratification shows improvements over an ocean analysis in terms of variance explained of SST cooling, offering promise as a near-real-time indicator of the ocean's impact on TC intensification.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Democratizing an electroluminescence imaging apparatus and analytics project for widespread data acquisition in photovoltaic materials

In this work, we present a description of an electroluminescence (EL) apparatus, easily sourced from commercially available components, with a quantitative image processing platform that demonstrates feasibility for the widespread utility of EL imaging as a characterization tool. We validated our system using a Gage R&R analysis to fnd a variance contribution by the measurement system of 80.56%, which is typically unacceptable, but through quantitative image processing and development of correction factors a variance contribution by the measurement system of 2.41% was obtained. We further validated the system by quantifying the signal-to-noise ratio (SNR) and found values consistent with other systems published in the literature, at SNR values of 10-100, albeit at exposure times of greater than 1 s compared to 10 ms for other systems. Finally, this SNR value range is acceptable for image feature recognition, providing the opportunity for widespread data acquisition and large scale data analytics of photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2022

TRISO SiC Failure Probability for Reactivity Initiated Accidents in High-Temperature Gas-Cooled Reactors

This work analyzes the failure process of the silicon carbide (SiC) layer in tristructural isotropic (TRISO) during reactivity-initiated accident scenarios for a high-temperature gas-cooled reactor (HTGR) with BISON. Two cases are considered—a group control rod withdrawal (CRW) and a control rod ejection (CRE)—reproduced from a previous study. Failure probability is modeled using Weibull statistics, and worst-case scenario Weibull parameters are adopted to simulate the envelopes in BISON with a one-dimensional TRISO model. CRW scenario results are characterized by higher values of maximum energy deposition and final temperature and volumetric strain with respect to the CRE ones, but the latter have remarkably higher SiC failure probability, mainly due to the offset in strain rates between the two cases. This work also confirms the validity and conservatism of the performance envelopes produced in a previous work by replicating the envelope formulation using RELAP5-3D and RAVEN with a different sampling technique and obtaining consistent results. A sensitivity analysis using the Sobol variance decomposition method on SiC failure probability is then performed involving a set of inputs on both CRW and CRE. The two most important parameters are Weibull modulus and characteristic stress, and their relative importance depends on the specific case. The proposed interpretation of the results is that both energy deposition and strain rate influence the relative degree of importance of the failure parameters. Computation of 95% confidence intervals around worst-case scenario SiC failure probability values is also carried out for four different sets of Weibull parameters. Heren a new criterion for SiC TRISO quality classification built upon safety-based ranges of Weibull parameters is proposed to be integrated in future Fuel-Production Quality Assurance Plans.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

QUASARS PROBING QUASARS. VI. EXCESS H I ABSORPTION WITHIN ONE PROPER Mpc OF z ∼ 2 QUASARS

With close pairs of quasars at different redshifts, a background quasar sightline can be used to study a foreground quasar's environment in absorption. We use a sample of 650 projected quasar pairs to study the H I Lyα absorption transverse to luminous, z ∼ 2 quasars at proper separations of 30 kpc < R < 1 Mpc. In contrast to measurements along the line-of-sight, regions transverse to quasars exhibit enhanced H I Lyα absorption and a larger variance than the ambient intergalactic medium, with increasing absorption and variance toward smaller scales. Analysis of composite spectra reveals excess absorption characterized by a Lyα equivalent width profile W = 2.3 Å (R /100 kpc){sup –0.46}. We also observe a high (≅ 60%) covering factor of strong, optically thick H I absorbers (H I column N{sub H{sub I}}>10{sup 17.3} cm{sup -2}) at separations R < 200 kpc, which decreases to ∼20% at R ≅ 1 Mpc, but still represents a significant excess over the cosmic average. This excess of optically thick absorption can be described by a quasar-absorber cross-correlation function ξ{sub QA}(r) = (r/r{sub 0}){sup γ} with a large correlation length r{sub 0} = 12.5{sup +2.7}{sub -1.4} h{sup -1} Mpc (comoving) and γ=1.68{sup +0.14}{sub -0.30}. The H I absorption measured around quasars exceeds that of any previously studied population, consistent with quasars being hosted by massive dark matter halos M{sub halo} ≈ 10{sup 12.5} M{sub ☉} at z ∼ 2.5. The environments of these massive halos are highly biased toward producing optically thick gas, and may even dominate the cosmic abundance of Lyman limit systems and hence the intergalactic opacity to ionizing photons at z ∼ 2.5. The anisotropic absorption around quasars implies the transverse direction is much less likely to be illuminated by ionizing radiation than the line-of-sight.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Detection of translational noncrystallographic symmetry in Patterson functions

Detection of translational noncrystallographic symmetry (TNCS) can be critical for success in crystallographic phasing, particularly when molecular-replacement models are poor or anomalous phasing information is weak. If the correct TNCS is detected then expected intensity factors for each reflection can be refined, so that the maximum-likelihood functions underlying molecular replacement and single-wavelength anomalous dispersion use appropriate structure-factor normalization and variance terms. Here, an analysis of a curated database of protein structures from the Protein Data Bank to investigate how TNCS manifests in the Patterson function is described. These studies informed an algorithm for the detection of TNCS, which includes a method for detecting the number of vectors involved in any commensurate modulation (the TNCS order). The algorithm generates a ranked list of possible TNCS associations in the asymmetric unit for exploration during structure solution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A Bayesian Approach to Real-Time Dynamic Parameter Estimation Using Phasor Measurement Unit Measurement

Here, we develop a polynomial-chaos-expansion (PCE)-based approach for decentralized dynamic parameter estimation through Bayesian inference. Using this approach, the non-Gaussian distribution of the inverted parameters is obtained. More specifically, we first represent the decentralized generator model with the PCE-based surrogate. This surrogate allows us to efficiently evaluate the time-consuming dynamic solver at parameter values through Metropolis-Hastings (M-H)-based Markov chain Monte Carlo (MCMC). Then, we propose a two-stage hybrid Markov chain Monte Carlo (MCMC) to recover a posteriori distribution of the decentralized generator model parameters. In the first stage, we use the gradient-enhanced Langevin MCMC algorithm to characterize an intermediate posterior parameter distribution. This algorithm is computationally scalable to the high-dimensional parameter space. Based on the intermediate posterior distribution, during the second stage, we use the adaptive MCMC algorithm to fine-tune the strong correlations between the parameters. Finally, the fully recovered a posterior distribution is obtained in the end. The simulation results show that the proposed PCE-based hybrid MCMC algorithm can accurately and efficiently estimate the high-dimensional generator dynamic model parameters with full probabilistic distribution provided.

42 ENGINEERING↗
DOE OSTI2023

GT2023 Front Matter

Abstract The front matter for this proceedings is available by clicking on the PDF icon.

08 HYDROGEN↗
DOE OSTI2021

Identification of a diguanylate cyclase expressed in the presence of plants and its application for discovering candidate gene products involved in plant colonization by Pantoea sp. YR343

Microbial colonization of plant roots is a highly complex process that requires the coordination and regulation of many gene networks, yet the identities and functions of many of these gene products have yet to be discovered. Pantoea sp. YR343, a gamma-proteobacterium isolated from the rhizosphere of Populus deltoides , forms robust biofilms along the root surfaces of Populus and possesses plant growth-promoting characteristics. In this work, we identified three diguanylate cyclases in the plant-associated microbe Pantoea sp. YR343 that are expressed in the presence of plant roots. One of these diguanylate cyclases, DGC2884, localizes to discrete sites in the cells and its overexpression results in reduced motility and increased EPS production and biofilm formation. We performed a genetic screen by expressing this diguanylate cyclase from an inducible promoter in order to identify candidate gene products that may be involved in root colonization by Pantoea sp. YR343. Further, we demonstrate the importance of other domains in DGC2884 to its activity, which in combination with the genes identified by transposon mutagenesis, may yield insights into the mechanisms of plant association as well as the activity and regulation of homologous enzymes in medically and agriculturally relevant microbes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The impacts of training on change deafness and build-up in a flicker task

Performance on auditory change detection tasks can be improved by training. We examined the stimulus specificity of these training effects in behavior and ERPs. A flicker change detection task was employed in which spatialized auditory scenes were alternated until a "change" or "same" response was made. For half of the trials, scenes were identical. The other half contained changes in the spatial locations of objects from scene to scene. On Day 1, participants were either trained on this auditory change detection task (trained group), or trained on a non-auditory change detection task (control group). On Day 2, all participants were tested on the flicker task while EEG was recorded. The trained group showed greater change detection accuracy than the control group. They were less biased to respond "same" and showed full generalization of learning from trained to novel auditory objects. ERPs for "change" compared to "same" trials showed more negative going P1, N1, and P2 amplitudes, as well as a larger P3b amplitude. The P3b amplitude also differed between the trained and control group, with larger amplitudes for the trained group. Analysis of ERPs to scenes viewed prior to a decision revealed build-up of a difference between "change" and "same" trials in N1 and P2. Results demonstrate that training has an impact early in the "same" versus "change" decision-making process, and that the flicker paradigm combined with the ERP method can be used to study the build-up of change detection in auditory scenes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

A Systematic Approach to Applying Lean Techniques to Optimize an Office Process at the Y-12 National Security Complex

This capstone offers the introduction of Lean concepts to an office activity to demonstrate the versatility of Lean. Traditionally Lean has been associated with process improvements as applied to an industrial atmosphere. However, this paper will demonstrate that implementing Lean concepts within an office activity can result in significant process improvements. Lean first emerged with the conception of the Toyota Production System. This innovative concept was designed to improve productivity in the automotive industry by eliminating waste and variation. Lean has also been applied to office environments, however the limited literature reveals most Lean techniques within an office are restricted to one or two techniques. Our capstone confronts these restrictions by introducing a systematic approach that utilizes multiple Lean concepts. The approach incorporates: system analysis, system reliability, system requirements, and system feasibility. The methodical Lean outline provides tools for a successful outcome, which ensures the process is thoroughly dissected and can be achieved for any process in any work environment.

33 ADVANCED PROPULSION SYSTEMS↗