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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

Bilevel parameter optimization for learning nonlocal image denoising models

We propose a bilevel optimization approach for the estimation of parameters in nonlocal image denoising models. The parameters we consider are both the space-dependent fidelity weight and weights within the kernel of the nonlocal operator. In both cases we investigate the differentiability of the solution operator in function spaces and derive a first order optimality system that characterizes local minima. For the numerical solution of the problems, we propose a second-order trust-region algorithm in combination with a finite element discretization of the nonlocal denoising models and we introduce a computational strategy for the solution of the resulting dense linear systems. Several experiments illustrate the applicability and effectiveness of our approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

The impact of mineral reactive surface area variation on simulated mineral reactions and reaction rates

Reactive transport modeling is an essential tool to simulate complex geochemical reactions in porous media that can impact formation properties including porosity and permeability. However, simulating these reactions is challenging due to uncertainties in model parameters, particularly mineral surface areas. Imaging has emerged as a powerful means of estimating model parameters including porosity and mineral abundance, accessibility and accessible surface area. However, these parameters, particularly mineral accessible surface area, vary with image resolution. This work aims to enhance understanding of the impact of image resolution and other means of estimating mineral reactive surface area on simulated mineral reactions and reaction rates. Mineral surface areas calculated from images with resolutions of 0.34 μm and 5.71 μm were used to simulate mineral reactions in the context of geologic CO 2 sequestration in the Paluxy formation at the continuum scale. Additional simulations were carried out using BET surface areas collected from the literature and geometric surface areas. Simulations were run for 7300 days and mineral volume fractions and effluent ion concentrations tracked and compared. Variations in mineral surface areas measured from images are within 1 order of magnitude and yield similar simulation results, indicating the impact of image resolution on simulated reactions and reaction rates is minimum for the resolutions and sample considered. In comparison, surface areas obtained from BET and geometric approaches are 1–4 orders of magnitude higher than image-obtained surface areas and result in greater simulated reaction rates and extents. Minerals with high reaction rates (calcite and siderite) are most impacted by surface area values at short times where simulated mineral volume fractions at longer times agree relatively well, even for simulations with several orders of magnitude variation in surface area. Phases with lower reaction rates, such as K-feldspar and muscovite, are predominantly impacted over longer times where variations in surface areas impact reaction extents and porosity evolution. Overall, variations in surface areas due to image resolution are small and result in little variation in simulated reactions and reaction rates while there are significant variations in simulation results when other surface area estimates are used. These variations, however, depend on the reactivity of the mineral phase where surface areas of fast-reacting phases largely impact simulations at short (hours to days) timescales and surface areas of slower-reactive phases impact longer term simulations (years).

58 GEOSCIENCES↗
DOE OSTI2024

Comparison of source-location algorithms for atmospheric samplers

Numerous algorithms have been developed to determine the source characteristics for an atmospheric release, e.g., (Bieringer et al., 2017). This study compares three models that have been applied to the data collected by the International Monitoring System operated by the Comprehensive Nuclear-Test-Ban Treaty Preparatory Commission to estimate source event parameters. Each model uses a different approach to estimate the parameters. A deterministic model uses a possible source region (PSR) approach (Ringbom et al., 2014) that is based on the correlation between predicted and measured sample values. An unnamed model developed at Pacific Northwest National Laboratory (herein called BAYEST) uses a Bayesian formulation (Eslinger et al., 2019; Eslinger et al., 2020; Eslinger and Schrom, 2016). The FREAR model uses a different Bayesian formulation (De Meutter and Hoffman, 2020; De Meutter et al., 2021; Pieter De Meutter, 2021). The performance of the three source-location models is evaluated with 100 synthetic release cases for the single xenon isotope, 133 Xe. The release cases resulted in detections in a fictitious network with 120 noble gas samplers. All three source-location models use the same sampling data. The two Bayesian models yield more accurate location estimates than the deterministic PSR model, with FREAR having slightly better location performance than BAYEST. Samplers with collection periods of 3, 6, 8, 12, and 24-h were used. Results from BAYEST show that location accuracy improves with each reduction in sample collection length. The BAYEST model is slightly better for estimating the start time of the release. The PSR model has about the same spread in start times as the FREAR model, but the PSR results have a better average start time. The Bayesian source-location algorithms give more accurate results than the PSR approach, and provide release magnitude estimates, while the base PSR model does not estimate the release magnitude. This investigation demonstrates that a reasonably dense sampling grid will sometimes yield poor location and time estimates regardless of the model. The poor estimates generally coincide with cases where there is a much larger distance between the release point and the first detecting sampler than the average sampler spacing.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2020

In Search of a Cost-Effective Approach for Estimating Dam Passage Survival

Abstract Passage of downstream-migrating fishes through hydropower dams poses a management issue in rivers throughout the world. As such, regulations have been enacted at many locales to understand and limit fish losses by requiring dam passage survival estimation. However, limiting estimates of survival to the dam and immediate tailrace presents a challenge to researchers. In this study, two alternative release–recapture methods were used to estimate dam passage survival of juvenile salmonids through Lower Granite Dam on the Snake River, Washington, in 2018. One approach, the virtual/paired-release (ViPRe) model, was extensively used in the Columbia–Snake River basin at federally operated hydroelectric dams during 2010–2014. This existing approach uses three releases of tagged smolts to isolate dam passage survival, defined as survival from the upstream dam face to the tailrace mixing zone 1–2 km downstream of the dam. An alternative approach, the virtual release/dead-fish correction (ViRDCt) model, uses one live-release group paired with a release of dead tagged fish at the dam to estimate the same survival parameter. The alternative estimation approaches were tested on two spring out-migrating stocks, yearling Chinook Salmon Oncorhynchus tshawytscha and steelhead Oncorhynchus mykiss, and on a summer out-migrating stock of subyearling Chinook Salmon. The alternative estimates for these stocks were all within 1 SE. However, the ViRDCt model produced survival estimates with SEs that were 59% smaller than those of the existing ViPRe model and did so using 42% fewer tagged fish and one less downstream acoustic detection array. Because of the reduced sample size, nearly US$540,000 less in tag costs and 4,000 fewer labor-hours were required to implement the ViRDCt model compared to the ViPRe model. As such, the ViRDCt model represents a cost-effective and precise approach to characterizing dam passage survival.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quantum Metrology of Noisy Spreading Channels

We provide the optimal measurement strategy for a class of noisy channels that reduce to the identity channel for a specific value of a parameter (spreading channels). We provide an example that is physically relevant: the estimation of the absolute value of the displacement in the presence of phase randomizing noise. Surprisingly, this noise does not affect the effectiveness of the optimal measurement. We show that, for small displacement, a squeezed vacuum probe field is optimal among strategies with same average energy. A squeezer followed by photodetection is the optimal detection strategy that attains the quantum Fisher information, whereas the customarily used homodyne detection becomes useless in the limit of small displacements, due to the same effect that gives Rayleigh’s curse in optical superresolution. There is a quantum advantage: a squeezed or a Fock state with N average photons allow to asymptotically estimate the parameter with a N better precision than classical states with same energy.

Górecki, Wojciech↗
DOE OSTI2021

Roles of Dynamic State Estimation in Power System Modeling, Monitoring and Operation

—Power system dynamic state estimation (DSE) remains an active research area. This is driven by the absence of accurate models, the increasing availability of fast-sampled, time synchronized measurements, and the advances in the capability, scalability, and affordability of computing and communications. This paper discusses the advantages of DSE as compared to static state estimation, and the implementation differences between the two, including the measurement configuration, modeling framework and support software features. The important roles of DSE are discussed from modeling, monitoring and operation aspects for today’s synchronous machine dominated systems and the future power electronics-interfaced generation systems. Several examples are presented to demonstrate the benefits of DSE on enhancing the operational robustness and resilience of 21st century power system through time critical applications. Future research directions are identified and discussed, paving the way for developing the next generation of energy management systems.

Zhao, Junbo↗
DOE OSTI2022

Sequentially calibrating a Bayesian microsimulation model to incorporate new information and assumptions

Background: Microsimulation models are mathematical models that simulate event histories for individual members of a population. They are useful for policy decisions because they simulate a large number of individuals from an idealized population, with features that change over time, and the resulting event histories can be summarized to describe key population-level outcomes. Model calibration is the process of incorporating evidence into the model. Calibrated models can be used to make predictions about population trends in disease outcomes and effectiveness of interventions, but calibration can be challenging and computationally expensive. Methods: This paper develops a technique for sequentially updating models to take full advantage of earlier calibration results, to ultimately speed up the calibration process. A Bayesian approach to calibration is used because it combines different sources of evidence and enables uncertainty quantification which is appealing for decision-making. We develop this method in order to re-calibrate a microsimulation model for the natural history of colorectal cancer to include new targets that better inform the time from initiation of preclinical cancer to presentation with clinical cancer (sojourn time), because model exploration and validation revealed that more information was needed on sojourn time, and that the predicted percentage of patients with cancers detected via colonoscopy screening was too low. Results: The sequential approach to calibration was more efficient than recalibrating the model from scratch. Incorporating new information on the percentage of patients with cancers detected upon screening changed the estimated sojourn time parameters significantly, increasing the estimated mean sojourn time for cancers in the colon and rectum, providing results with more validity. Conclusions: A sequential approach to recalibration can be used to efficiently recalibrate a microsimulation model when new information becomes available that requires the original targets to be supplemented with additional targets.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Extended real-time voltage instability identification method based on synchronized phasor measurements

This paper presents an extended adaptive approach designed to accurately estimate the Thévenin equivalent parameters using phasor measurements at a given bus for measurements lying in any of four quadrants of the PQ-plane. The improvement is achieved by using a new condition to properly update the estimated parameters after an initial guess. Based on an adaptive philosophy, the proposed approach can correctly account for the intrinsic nonlinearities of a power system, can provide a real-time estimation of Thévenin parameters, and does not require network topology knowledge. The method is validated using the Kundur 2-area system, showing estimation improvements compared to the current adaptive approach and the classical recursive least-squares method. The proposed approach is able to estimate both sides of the system with respect to the measurement bus. In addition, a data-driven voltage stability index is developed. To illustrate the performance of the proposed approach in a larger power system, a voltage stability assessment is carried out on the IEEE 39-bus system, considering the action of overexcitation limiters of generators and nonlinear loads. The proposed approach is suitable for applications that require an accurate Thévenin equivalent estimation in real-time, such as for voltage stability assessment. The new approach provides a reliable tool for the system operators to make proper and timely decisions.

42 ENGINEERING↗
DOE OSTI2026

Multi-Modal Bayesian Neural Network Surrogates with Conjugate Last-Layer Estimation

As data collection and simulation capabilities advance, multi-modal learning, the task of learning from multiple modalities and sources of data, is becoming an increasingly important area of research. Surrogate models that learn from data of multiple auxiliary modalities to support the modeling of a highly expensive quantity of interest have the potential to aid outer loop applications such as optimization, inverse problems, or sensitivity analyses when multi-modal data are available. We develop two multi-modal Bayesian neural network surrogate models and leverage conditionally conjugate distributions in the last layer to estimate model parameters using stochastic variational inference (SVI). We provide a method to perform this conjugate SVI estimation in the presence of partially missing observations. Here, we demonstrate improved prediction accuracy and uncertainty quantification compared to unimodal surrogate models for both scalar and time series data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Complex multicomponent spectrum analysis with Deep Neural Network

Here, in this paper, we present the use of deep neural networks to estimate physical parameters from complex optical emission spectra of the D β /H β transition. Specifically, we focus on estimating the radio frequency electric field vector of the lower hybrid wave and isotope ratio within the scrape-off-layer plasma of the WEST tokamak. Fitting the spectral data using a traditional non-linear least squares analysis requires many free parameters and is computationally expensive, rendering the data unusable for real-time control. By implementing relatively small neural networks, the physical parameters can be directly extracted from the spectral data with reasonable accuracy in a few milliseconds. The deep neural network prediction can serve as input for a reduced model using least-squares fitting or for real-time control. We show that deep neural networks can be an effective tool for analyzing complex multicomponent spectra, providing a speedup of more than 10 5 times compared to least residual analysis, with an accuracy of 0.5% for the isotope ratio, and 0.09 kV/cm and 0.38 kV/cm for the RF radial and poloidal electric field respectively.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Impact of duration and missing data on the long-term photovoltaic degradation rate estimation

Accurate quantification of photovoltaic (PV) system degradation rate (R D ) is essential for lifetime yield predictions. Although R D is a critical parameter, its estimation lacks a standardized methodology that can be applied on outdoor field data. The purpose of this paper is to investigate the impact of time period duration and missing data on R D by analyzing the performance of different techniques applied to synthetic PV system data at different linear R D patterns and known noise conditions. The analysis includes the application of different techniques to a 10-year synthetic dataset of a crystalline Silicon PV system, with emulated degradation levels and imputed missing data. Here, the analysis demonstrated that the accuracy of ordinary least squares (OLS), year-on-year (YOY), autoregressive integrated moving average (ARIMA) and robust principal component analysis (RPCA) techniques is affected by the evaluation duration with all techniques converging to lower R D deviations over the 10-year evaluation, apart from RPCA at high degradation levels. Moreover, the estimated R D is strongly affected by the amount of missing data. Filtering out the corrupted data yielded more accurate R D results for all techniques. It is proven that the application of a change-point detection stage is necessary and guidelines for accurate R D estimation are provided.

14 SOLAR ENERGY↗
DOE OSTI2022

J-PLUS: Support vector regression to measure stellar parameters

Stellar parameters are among the most important characteristics in studies of stars which, in traditional methods, are based on atmosphere models. However, time, cost, and brightness limits restrain the efficiency of spectral observations. The Javalambre Photometric Local Universe Survey (J-PLUS) is an observational campaign that aims to obtain photometry in 12 bands. Owing to its characteristics, J-PLUS data have become a valuable resource for studies of stars. Machine learning provides powerful tools for efficiently analyzing large data sets, such as the one from J-PLUS, and enables us to expand the research domain to stellar parameters. The main goal of this study is to construct a support vector regression (SVR) algorithm to estimate stellar parameters of the stars in the first data release of the J-PLUS observational campaign. The training data for the parameter's regressions are featured with 12-waveband photometry from J-PLUS and are crossidentified with spectrum-based catalogs. These catalogs are from the Large Sky Area Multi-Object Fiber Spectroscopic Telescope, the Apache Point Observatory Galactic Evolution Experiment, and the Sloan Extension for Galactic Understanding and Exploration. We then label them with the stellar effective temperature, the surface gravity, and the metallicity. Ten percent of the sample is held out to apply a blind test. We develop a new method, a multi-model approach, in order to fully take into account, the uncertainties of both the magnitudes and the stellar parameters. The method utilizes more than 200 models to apply the uncertainty analysis. We present a catalog of 2 493 424 stars with the root mean square error of 160 K in the effective temperature regression, 0.35 in the surface gravity regression, and 0.25 in the metallicity regression. We also discuss the advantages of this multi-model approach and compare it to other machine-learning methods.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

PINNSTRIPES (Physics-Informed Neural Network SurrogaTe for Rapidly Identifying Parameters in Energy Systems) [SWR-22-12]

Energy systems models typically take the form of complex partial differential equations which make multiple forward calculations prohibitively expensive. Fast and data-efficient construction of surrogate models is of utmost importance for applications that require parameter exploration such as design optimization and Bayesian calibration. In presence of a large number of parameters, surrogate models that capture correct dependencies may be difficult to construct with traditional techniques. The issue is addressed here with the formulation of the surrogate model constructed via Physics-Informed Neural Networks (PINN) which capture the dependence with respect to the parameters to estimate, while using a limited amount of data. Since forward evaluations of the surrogate model are cheap, parameter exploration is made inexpensive, even when considering a large number of parameters.

Hassanaly, Malik↗
DOE OSTI2022

A Time-Varying Model for Predicting Formaldehyde Emission Rates in Homes

Recent studies have succeeded in relating emissions of various volatile organic compounds to material mass diffusion transfer using detailed empirical characteristics of each of the individual emitting materials. While significant, the resulting models are often scenario specific and/or require a host of individual component parameters to estimate emission rates. This study developed an approach to estimate aggregated emissions rates based on a wide number of field measurements. We used a multi-parameter regression model based on previous mass transfer models to predict formaldehyde emission rate for a whole dwelling using field-measured, time-resolved formaldehyde concentrations, air exchange rates, and indoor environmental parameters in 63 California single-family houses built between 2011 and 2017. The resulting model provides time-varying formaldehyde emission rates, normalized by floor area, for each study home, assuming a well-mixed mass balance transport model of the home, and a well-mixed layer transport model of indoor surfaces. The surface layer model asserts an equilibrium concentration within the surface layer of the emitted materials that is a function of temperature and RH; the dwelling ventilation rate serves as a surrogate for indoor concentration. We also developed a more generic emission model that is suitable for broad prediction of emission for a population of buildings. This model is also based on measurements aggregated from 27 homes from the same study. We showed that errors in predicting household formaldehyde concentrations using this approach were substantially less than those using a traditional constant emission rate model, despite requiring less unique building information.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

ambrosia: An R package for calculating and analyzing food demand that is responsive to changing incomes and prices

The ambrosia R package was developed to calculate food demand for staples and non-staple commodities that is responsive to changing levels of incomes and prices. ambrosia implements the framework to quantify food demand as established by Edmonds et al. (Edmonds et al. 2017) and allows the user to explore and estimate different variables related to the food demand system. Currently ambrosia provides 3 main functions: (1) calculation of food demand for any given set of parameters including income levels and prices (2) estimation of parameters within a given a dataset. Note: ambrosia is used to calculate parameters for the food demand model implemented in the Global Change Analysis Model(GCAM) (3) exploration and preparation of raw data before starting a parameter estimation

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Revisiting adiabatic fraction estimations in cumulus clouds: high-resolution simulations with a passive tracer

The process of mixing in warm convective clouds and its effects on microphysics are crucial for an accurate description of cloud fields, weather, and climate. Still, they remain open questions in the field of cloud physics. Adiabatic regions in the cloud could be considered non-mixed areas and therefore serve as an important reference to mixing. For this reason, the adiabatic fraction (AF) is an important parameter that estimates the mixing level in the cloud in a simple way. Here, we test different methods of AF calculations using high-resolution (10 m) simulations of isolated warm cumulus clouds. The calculated AFs are compared with a normalized concentration of a passive tracer, which is a measure of dilution by mixing. This comparison enables the examination of how well the AF parameter can determine mixing effects and the estimation of the accuracy of different approaches used to calculate it. Comparison of three different methods to derive AF, with the passive tracer, shows that one method is much more robust than the others. Moreover, this method's equation structure also allows for the isolation of different assumptions that are often practiced when calculating AF such as vertical profiles, cloud-base height, and the linearity of AF with height. The use of a detailed spectral bin microphysics scheme allows an accurate description of the supersaturation field and demonstrates that the accuracy of the saturation adjustment assumption depends on aerosol concentration, leading to an underestimation of AF in pristine environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A workflow for automatic generation and efficient refinement of individual pressure-dependent networks

Manual chemical kinetic model construction often requires modelists to at least implicitly guess all possible decay pathways and their relative fluxes for all important species. We present a workflow and associated tool for automatic generation and re finement of pressure-dependent networks that should enable modelists to efficiently and comprehensively identify decay pathways and estimate respective parameters for chemical species. This tool combines the capabilities of the Reaction Mechanism Generator (RMG) software to generate possible reaction paths, determine thermochemistry, approximate rate coefficients and estimate frequencies with the capabilities of the Arkane software to use quantum chemical parameters to compute thermochemistry and pressure dependent rates. A flux-based algorithm is used to decide which isomers to add to the network. Isomers added to the network are reacted to form other channels. When enough of the flux is accounted for by the isomers and bimolecular product channels, the generation process terminates to yield a comprehensive network. Network sensitivity analysis is applied to the network to identify the most important wells and barriers that can be refined using quantum chemistry calculations. Iterative refinement can then be used to achieve accuracy. The comprehensive network can be easily reduced using energy and flux-based algorithms to the most important channels and isomers in the network.

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

Variational quantum algorithm for estimating the quantum Fisher information

The quantum Fisher information (QFI) quantifies the ultimate precision of estimating a parameter from a quantum state and can be regarded as a reliability measure of a quantum system as a quantum sensor. However, estimation of the QFI for a mixed state is in general a computationally demanding task. In this paper we present a variational quantum algorithm called variational quantum Fisher information estimation (VQFIE) to address this task. By estimating lower and upper bounds on the QFI, based on bounding the fidelity, VQFIE outputs a range in which the actual QFI lies. This result can then be used to variationally prepare the state that maximizes the QFI, for the application of quantum sensing. In contrast to previous approaches, VQFIE does not require knowledge of the explicit form of the sensor dynamics. We simulate the algorithm for a magnetometry setup and demonstrate the tightening of our bounds as the state purity increases. For this example, we compare our bounds with literature bounds and show that our bounds are tighter.

97 MATHEMATICS AND COMPUTING↗