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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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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Bayesian Regression of Thermodynamic Models of Redox Active Materials

Finding a suitable functional redox material is a critical challenge to achieving scalable, economically viable technologies for storing concentrated solar energy in the form of a defected oxide. Demonstrating e ectiveness for thermal storage or solar fuel is largely accomplished by using a thermodynamic model derived from experimental data. The purpose of this project is to test the accuracy of our regression model on representative data sets. Determining the accuracy of the model includes parameter tting the model to the data, comparing the model using di erent numbers of param- eters, and analyzing the entropy and enthalpy calculated from the model. Three data sets were considered in this project: two demonstrating materials for solar fuels by wa- ter splitting and the other of a material for thermal storage. Using Bayesian Inference and Markov Chain Monte Carlo (MCMC), parameter estimation was preformed on the three data sets. Good results were achieved, except some there was some deviations on the edges of the data input ranges. The evidence values were then calculated in a variety of ways and used to compare models with di erent number of parameters. It was believed that at least one of the parameters was unnecessary and comparing evidence values demonstrated that the parameter was need on one data set and not signi cantly helpful on another. The entropy was calculated by taking the derivative in one variable and integrating over another. and its uncertainty was also calculated by evaluating the entropy over multiple MCMC samples. Afterwards, all the parts were written up as a tutorial for the Uncertainty Quanti cation Toolkit (UQTk).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Uncertainty Quantification and Global Sensitivity Analysis of Subsurface Flow Parameters to Gravimetric Variations During Pumping Tests in Unconfined Aquifers

We study the contribution of typically uncertain subsurface flow parameters to gravity changes that can be recorded during pumping tests in unconfined aquifers. We do so in the framework of a Global Sensitivity Analysis and quantify the effects of uncertainty of such parameters on the first four statistical moments of the probability distribution of gravimetric variations induced by the operation of the well. System parameters are grouped into two main categories, respectively, governing groundwater flow in the unsaturated and saturated portions of the domain. We ground our work on the three-dimensional analytical model proposed by Mishra and Neuman (2011), which fully takes into account the richness of the physical process taking place across the unsaturated and saturated zones and storage effects in a finite radius pumping well. The relative influence of model parameter uncertainties on drawdown, moisture content, and gravity changes are quantified through (a) the Sobol' indices, derived from a classical decomposition of variance and (b) recently developed indices quantifying the relative contribution of each uncertain model parameter to the (ensemble) mean, skewness, and kurtosis of the model output. Our results document (i) the importance of the effects of the parameters governing the unsaturated flow dynamics on the mean and variance of local drawdown and gravity changes; (ii) the marked sensitivity (as expressed in terms of the statistical moments analyzed) of gravity changes to the employed water retention curve model parameter, specific yield, and storage, and (iii) the influential role of hydraulic conductivity of the unsaturated and saturated zones to the skewness and kurtosis of gravimetric variation distributions. The observed temporal dynamics of the strength of the relative contribution of system parameters to gravimetric variations suggest that gravity data have a clear potential to provide useful information for estimating the key hydraulic parameters of the system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Discrepancy quantification between experimental and simulated data of CO 2 adsorption isotherm using hierarchical Bayesian estimation

Here, to quantitatively analyze the inconsistencies commonly observed between experimental and simulated adsorption isotherms, parameter estimation of adsorption isotherm models was conducted by hierarchical Bayesian estimation with parameter uncertainties being quantified as probability distributions. The estimation method was implemented using Markov Chain Monte Carlo (MCMC) to analyze multiple data sets obtained from different sources, including a publicly available database. To describe the discrepancies of experimental and simulated adsorption data, the simulation data was set as the reference to which experimental measurements were compared. We applied the proposed approach to analyze CO 2 adsorption isotherms that are measured and simulated on zeolite 13X and MIL-101(Cr). In these case studies, the discrepancy of CO 2 adsorption isotherm was successfully quantified between experimental measurements and predictions given by molecular simulations using Grand Canonical Monte Carlo (GCMC), where uncertainties were quantified as probability distributions. Furthermore, experimental data sets that agree well with the GCMC simulation have been identified, providing insights into experimental and measurement methods as well as choosing the right assumptions in the molecular simulation.

42 ENGINEERING↗
DOE OSTI2017

Validation of the Fast-Neutron Multiplicity Expressions for Fissile Mass Estimation

Neutron multiplicity analysis is a non-destructive assay technique that involves measurement of the multiplets of neutrons that are emitted from fission of fissile material. Typically, multiplicity analysis is conducted by means of a neutron multiplicity counting (NMC) system that uses capture-based thermal-neutron detectors (e.g., 3He-gas detectors). To relieve the reliance on such detectors, we have developed a fast-neutron multiplicity counting (FNMC) system that uses scatter-based, organic scintillators to directly detect the fast fission neutrons emitted from the sample. One challenge with FNMC systems, however, is that they are prone to effects of neutron cross-talk, where a single neutron may scatter and cause more than one detection event. This leads to an overestimate of the fission rate (F) and inaccurate estimation of other sample parameters such as the leakage multiplication (M) and the alpha-ratio (a) when using the traditional capture-based NMC equations. We have formulated fully generalized multiplicity expressions that account for cross-talk effects for any arbitrary order N. The validity of these expressions were verified with MCNPX-PoliMi simulations and experimental measurements; this paper will present the validation of the proposed generalized multiplicity expressions. Californium-252 and Pu metal plates were measured using the FNMC system and the data was used for neutron multiplicity analysis to estimate sample parameters F, M, and a. We demonstrate that accounting for neutron cross-talk effects of order N = 2 and 3 improves the accuracy of the estimated sample parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Source scaling comparison and validation in Central Italy: data intensive direct S waves versus the sparse data coda envelope methodology

SUMMARY Robustness of source parameter estimates is a fundamental issue in understanding the relationships between small and large events; however, it is difficult to assess how much of the variability of the source parameters can be attributed to the physical source characteristics or to the uncertainties of the methods and data used to estimate the values. In this study, we apply the coda method by Mayeda et al. using the coda calibration tool (CCT), a freely available Java-based code (https://github.com/LLNL/coda-calibration-tool) to obtain a regional calibration for Central Italy for estimating stable source parameters. We demonstrate the power of the coda technique in this region and show that it provides the same robustness in source parameter estimation as a data-driven methodology [generalized inversion technique (GIT)], but with much fewer calibration events and stations. The Central Italy region is ideal for both GIT and coda approaches as it is characterized by high-quality data, including recent well-recorded seismic sequences such as L'Aquila (2009) and Amatrice–Norcia–Visso (2016–2017). This allows us to apply data-driven methods such as GIT and coda-based methods that require few, but high-quality data. The data set for GIT analysis includes ∼5000 earthquakes and more than 600 stations, while for coda analysis we used a small subset of 39 events spanning 3.5 < Mw < 6.33 and 14 well-distributed broad-band stations. For the common calibration events, as well as an additional 247 events (∼1.7 < Mw < ∼5.0) not used in either calibration, we find excellent agreement between GIT-derived and CCT-derived source spectra. This confirms the ability of the coda approach to obtain stable source parameters even with few calibration events and stations. Even reducing the coda calibration data set by 75 per cent, we found no appreciable degradation in performance. This validation of the coda calibration approach over a broad range of event size demonstrates that this procedure, once extended to other regions, represents a powerful tool for future routine applications to homogeneously evaluate robust source parameters on a national scale. Furthermore, the coda calibration procedure can homogenize the Mw estimates for small and large events without the necessity of introducing any conversion scale between narrow-band measures such as local magnitude (ML) and Mw, which has been shown to introduce significant bias.

Morasca, Paola (ORCID:0000000265254867)↗
DOE OSTI2024

Aboveground Biomass Estimation Using NISAR Simulated ALOS-2 Time Series Data

Aboveground biomass (AGB) is a critical parameter to better understand the global carbon cycle and to develop sustainable forest management. However, a large uncertainty prevails. L-band SAR data have demonstrated strong potential to accurately retrieve AGB over low-biomass regions (<100 Mg ha-1). The upcoming NASA-ISRO Synthetic Aperture Radar mission will collect data at L- and S-band over earth’s landmass with a repeat period of 12 days, allowing us to have ample data for monitoring biomass and its dynamics. One of the key science requirements of the mission is to produce annual AGB maps at 1-ha resolution with RMS accuracy of 20 Mg/ha for 80 percentage of area over low-biomass regions in Calibration/Validation sites. The NISAR biomass algorithm will generate AGB maps based on the parameterization of semi-empirical model along with NISAR time-series dual pol data (HH and HV). To calibrate and validate the model for mission requirements, the mission will use reference estimates of AGB produced from ground inventory plots and airborne LiDAR data collected over selected sites distributed across different global ecoregions. This paper presents the initial results of the calibration/validation of the NISAR AGB retrieval algorithm over the Lenoir Landing (LENO), Alabama, USA site using NISAR simulated ALOS-2 time series data. Five multi-temporal dual-pol HH and HV NISAR Simulated ALOS 2 data collections were used as input to assess the performance of the model. The model AGB retrieval results shows that the NISAR model was able to achieve RMS accuracy within 20 Mg/ha.

Ramachandran, Naveen [Jet Propulsion Laboratory, C↗
DOE OSTI2017

The effect of Limber and flat-sky approximations on galaxy weak lensing

We review the effect of the commonly-used Limber and flat-sky approximations on the calculation of shear power spectra and correlation functions for galaxy weak lensing. These approximations are accurate at small scales, but it has been claimed recently that their impact on low multipoles could lead to an increase in the amplitude of the mass fluctuations inferred from surveys such as CFHTLenS, reducing the tension between galaxy weak lensing and the amplitude determined by Planck from observations of the cosmic microwave background. Here, we explore the impact of these approximations on cosmological parameters derived from weak lensing surveys, using the CFHTLenS data as a test case. We conclude that the use of small-angle approximations for cosmological parameter estimation is negligible for current data, and does not contribute to the tension between current weak lensing surveys and Planck.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Uranium Retardation Capacity of Lithologies from the Negev Desert, Israel—Rock Characterization and Sorption Experiments

A series of batch experiments were performed to assess the uranium sorption capacity of four mineralogically distinct lithologies from the Negev Desert, Israel, to evaluate the suitability of a potential site for subsurface radioactive waste disposal. The rock specimens consisted of an organic-rich phosphorite, a bituminous marl, a chalk, and a sandstone. The sorption data for each lithology were fitted using a general composite surface complexation model (GC SCM) implemented in PHREEQC. Sorption data were also fitted by a non-mechanistic Langmuir sorption isotherm, which can be used as an alternative to the GC SCM to provide a more computationally efficient method for uranium sorption. This is because all the rocks tested have high pH/alkalinity/calcium buffering capacities that restrict groundwater chemistry variations, so that the use of a GC SCM is not advantageous. The mineralogy of the rocks points to several dominant sorption phases for uranyl (UO 2 2+ ), including apatite, organic carbon, clays, and iron-bearing phases. The surface complexation parameters based on literature values for the minerals identified overestimate the uranium sorption capacities, so that for our application, an empirical approach that makes direct use of the experimental data to estimate mineral-specific sorption parameters appears to be more practical for predicting uranium sorption.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Comparison between mirror Langmuir probe and gas-puff imaging measurements of intermittent fluctuations in the Alcator C-Mod scrape-off layer

Statistical properties of the scrape-off layer plasma fluctuations are studied in ohmically heated plasmas in the Alcator C-Mod tokamak. For the first time, plasma fluctuations as well as parameters that describe the fluctuations are compared across measurements from a mirror Langmuir probe (MLP) and from gas-puff imaging (GPI) that sample the same plasma discharge. This comparison is complemented by an analysis of line emission time-series data, synthesized from the MLP electron density and temperature measurements. The fluctuations observed by the MLP and GPI typically display relative fluctuation amplitudes of order unity together with positively skewed and flattened probability density functions. Such data time series are well described by an established stochastic framework that models the data as a superposition of uncorrelated, two-sided exponential pulses. The most important parameter of the process is the intermittency parameter, $γ=τ_d/τ_w$, where τd denotes the duration time of a single pulse and $τ_w$ gives the average waiting time between consecutive pulses. In this study we show, using a new deconvolution method, that these parameters can be consistently estimated from different statistics of the data. We also show that the statistical properties of the data sampled by the MLP and GPI diagnostic are very similar. Finally, a synthetic GPI signal using only plasma parameters sampled by the MLP shows qualitatively different fluctuation statistics from the measured GPI signal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Scalable deep learning for watershed model calibration

Watershed models such as the Soil and Water Assessment Tool (SWAT) consist of high-dimensional physical and empirical parameters. These parameters often need to be estimated/calibrated through inverse modeling to produce reliable predictions on hydrological fluxes and states. Existing parameter estimation methods can be time consuming, inefficient, and computationally expensive for high-dimensional problems. In this paper, we present an accurate and robust method to calibrate the SWAT model (i.e., 20 parameters) using scalable deep learning (DL). We developed inverse models based on convolutional neural networks (CNN) to assimilate observed streamflow data and estimate the SWAT model parameters. Scalable hyperparameter tuning is performed using high-performance computing resources to identify the top 50 optimal neural network architectures. We used ensemble SWAT simulations to train, validate, and test the CNN models. We estimated the parameters of the SWAT model using observed streamflow data and assessed the impact of measurement errors on SWAT model calibration. We tested and validated the proposed scalable DL methodology on the American River Watershed, located in the Pacific Northwest-based Yakima River basin. Our results show that the CNN-based calibration is better than two popular parameter estimation methods (i.e., the generalized likelihood uncertainty estimation [GLUE] and the dynamically dimensioned search [DDS], which is a global optimization algorithm). For the set of parameters that are sensitive to the observations, our proposed method yields narrower ranges than the GLUE method but broader ranges than values produced using the DDS method within the sampling range even under high relative observational errors. The SWAT model calibration performance using the CNNs, GLUE, and DDS methods are compared using R 2 and a set of efficiency metrics, including Nash-Sutcliffe, logarithmic Nash-Sutcliffe, Kling-Gupta, modified Kling-Gupta, and non-parametric Kling-Gupta scores, computed on the observed and simulated watershed responses. The best CNN-based calibrated set has scores of 0.71, 0.75, 0.85, 0.85, 0.86, and 0.91. The best DDS-based calibrated set has scores of 0.62, 0.69, 0.8, 0.77, 0.79, and 0.82. The best GLUE-based calibrated set has scores of 0.56, 0.58, 0.71, 0.7, 0.71, and 0.8. The scores above show that the CNN-based calibration leads to more accurate low and high streamflow predictions than the GLUE and DDS sets. Our research demonstrates that the proposed method has high potential to improve our current practice in calibrating large-scale integrated hydrologic models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Self-consistent redshift estimation using correlation functions without a spectroscopic reference sample

ABSTRACT We present a new method to estimate redshift distributions and galaxy-dark matter bias parameters using correlation functions in a fully data driven and self-consistent manner. Unlike other machine learning, template, or correlation redshift methods, this approach does not require a reference sample with known redshifts. By measuring the projected cross- and auto-correlations of different galaxy sub-samples, e.g. as chosen by simple cells in colour–magnitude space, we are able to estimate the galaxy-dark matter bias model parameters, and the shape of the redshift distributions of each sub-sample. This method fully marginalizes over a flexible parametrization of the redshift distribution and galaxy-dark matter bias parameters of sub-samples of galaxies, and thus provides a general Bayesian framework to incorporate redshift uncertainty into the cosmological analysis in a data-driven, consistent, and reproducible manner. This result is improved by an order of magnitude by including cross-correlations with the cosmic microwave background and with galaxy–galaxy lensing. We showcase how this method could be applied to real galaxies. By using idealized data vectors, in which all galaxy-dark matter model parameters and redshift distributions are known, this method is demonstrated to recover unbiased estimates on important quantities, such as the offset Δz between the mean of the true and estimated redshift distribution and the 68 per cent, 95 per cent, and 99.5 per cent widths of the redshift distribution to an accuracy required by current and future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Time-dependent heterogeneity leads to transient suppression of the COVID-19 epidemic, not herd immunity

Significance Epidemics generally spread through a succession of waves that reflect factors on multiple timescales. Here, we develop a general approach bridging across these timescales and demonstrate how to incorporate population heterogeneity into a wide class of epidemiological models. We demonstrate that a fragile state of transient collective immunity emerges during early, high-paced stages of the epidemic, leading to suppression of individual epidemic waves. However, this state is not an indication of lasting herd immunity: Subsequent waves may emerge due to stochastic changes in individual social activity. Parameters of transient collective immunity are estimated using empirical data from the COVID-19 epidemic in several US locations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells

The main objective of this paper is to analyze transport models for lithium symmetric cells and arrive at an efficient model and code to simulate the same. Two one-dimensional models are considered. The first model uses the dilute solution Nernst–Planck equations in conjunction with the electroneutrality assumption (EN-NP model). For binary electrolytes, an analytical solution for electrolyte concentration is derived and compared with numerical solutions by an approximate finite volume method. The second approach relaxes the electroneutrality assumption by way of Poisson’s equation for the electrostatic potential (PNP model). The computational difficulties of the PNP model are tackled using the approximate finite volume method, with demonstrated convergence characteristics even with bulk dimensions several orders of magnitude larger than the characteristic double layer size. A robust code is developed for the PNP model. The computationally efficient transport models can facilitate simulations, physical understanding, and analysis. This is illustrated by a case study in which these models are coupled with modified kinetic models, which are then parameterized with experimental voltage response data using a systems-level approach. The estimated parameters provide further insight into the electrochemical phenomena underpinning voltage transitions in symmetric cells.

25 ENERGY STORAGE↗
DOE OSTI2022

Parameter Estimation for Electrode Degradation: Learning in the Face of Model-Experiment Discrepancies

Use of physics-based models to interpret battery degradation data over the course of cycling can provide deeper physical insight into the internal states of the system and how they evolve. We present a neural network trained on simulations generated by a previously published physics-based model for a lithium trivanadate (LVO) cathode to estimate parameters that evolve over the course of cycling. We focus on the robustness of the neural network through two case studies that probe different kinds of discrepancies between model and experiment: nonideal data and imperfect model. In the former, the experimental protocols do not meet the assumption made in the training data generated by the physics-based model, while in the latter, the physics-based model fails to describe all of the measured cathode behavior even under ideal conditions. When there is total model-experiment agreement, a neural network estimates parameters with improved accuracy compared to a maximum likelihood analysis using the same set of simulations. However, in both types of model-experiment discrepancy, the neural network returned biased parameter estimates. We introduce a data augmentation procedure into the neural network training to mitigate these effects and improve robustness, and employ it to estimate parameters for a cycling LVO cathode.

Mayilvahanan, Karthik S. (ORCID:0000000316282332)↗
DOE OSTI2025

Data-Efficient Methods for Determining Flory–Huggins χ Parameters in Multicomponent Polymer Formulations

Polymer formulations are essential in diverse applications including personal care products, coatings, paints, adhesives, and plastic materials. Designing these formulations requires navigating large, complex design spaces, where phase and self-assembly behavior critically impact performance. The Flory–Huggins χ parameter, which quantifies segmental miscibility, is widely used to parametrize the excess free energy of mixing in formulation models. In this work, we introduce two data-efficient, top-down methods for estimating χ parameters using the Random Phase Approximation (RPA): (i) Boundary Nonlinear Regression (Boundary-NLR), which fits theoretical spinodal boundaries to experimental phase boundaries, and (ii) Surrogate Model Inverse Parameter Estimation (SMIPE), which uses a Gaussian Process Classifier to fit sparse phase maps via a surrogate model. Both methods allow rapid parametrization of polymer field-theoretic models without the need for additional experiments. We evaluate these approaches on data sets involving polymer–solvent–nonsolvent ternary mixtures and block copolymer–solvent systems, demonstrating their robustness to experimental noise and their relevance for real-world formulation design.

copolymers↗
DOE OSTI2022

Parameter estimation from spontaneous imbibition into volcanic tuff

Two-phase fluid flow properties underlie quantitative prediction of water and gas movement, but constraining these properties typically requires multiple time-consuming laboratory methods. The estimation of two-phase flow properties (van Genuchten parameters, porosity, and intrinsic permeability) is illustrated in cores of vitric nonwelded volcanic tuff using Bayesian parameter estimation that fits numerical models to observations from spontaneous imbibition experiments. The uniqueness and correlation of the estimated parameters is explored using different modeling assumptions and subsets of the observed data. The resulting estimation process is sensitive to both moisture retention and relative permeability functions, thereby offering a comprehensive method for constraining both functions. The data collected during this relatively simple laboratory experiment, used in conjunction with a numerical model and a global optimizer, result in a viable approach for augmenting more traditional capillary pressure data obtained from hanging water column, membrane plate extractor, or mercury intrusion methods. This method may be useful when imbibition rather than drainage parameters are sought, when larger samples (e.g., including heterogeneity or fractures) need to be tested that cannot be accommodated in more traditional methods, or when in educational laboratory settings.

58 GEOSCIENCES↗
DOE OSTI2018

Elastic functional principal component regression

We study regression using functional predictors in situations where these functions contains both phase and amplitude variability. In other words, the functions are misaligned due to errors in time measurements, and these errors can significantly degrade both model estimation and prediction performance. The current techniques either ignore the phase variability, or handle it via preprocessing, that is, use an off–the–shelf technique for functional alignment and phase removal. We develop a functional principal component regression model which has a comprehensive approach in handling phase and amplitude variability. The model utilizes a mathematical representation of the data known as the square–root slope function. These functions preserve the L 2 norm under warping and are ideally suited for simultaneous estimation of regression and warping parameters. Furthermore, using both simulated and real–world data sets, we demonstrate our approach and evaluate its prediction performance relative to current models. In addition, we propose an extension to functional logistic and multinomial logistic regression.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Convective Parameters Derived from Radiosonde Data (SONDEPARAM) Value-Added Product Report

Radiosondes provide fundamental observations of the vertical profile of atmospheric state (pressure, temperature, humidity, and winds), with important implications for subsequent studies on environmental controls on cloud conditions. Within convective cloud environments, there is an increasing demand for additional value-added products (VAPs) to facilitate the use of U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility radiosonde data sets. Such VAPs should provide quick and reliable estimates for several standard radiosonde parameters or quantities of interest using common assumptions, as well as open, flexible code for visualization and user interaction. The Convective Parameters Derived from Radiosonde Data (SONDEPARAM) VAP will apply several robust algorithms used in Wang et al. (2020) for the calculation of useful radiosonde convective cloud parameters, including the convective available potential energy (CAPE), convective inhibition (CIN), and other convective parameters, for several different assumptions regarding the initial parcel characteristics (i.e., surface-based, most unstable, mixed layer). These ARM VAP codes are developed in open, flexible Python formats, with the intention that these parameters/calculations will be incorporated into traditional ARM quick-look radiosonde plotting, yet associated with user-available codes for ease in user reproduction and assumption modification.

54 ENVIRONMENTAL SCIENCES↗