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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 469 records · Page 26
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 OSTI2017

Exploiting Cross-sensitivity by Bayesian Decoding of Mixed Potential Sensor Arrays

LANL mixed-potential electrochemical sensor (MPES) device arrays were coupled with advanced Bayesian inference treatment of the physical model of relevant sensor-analyte interactions. We demonstrated that our approach could be used to uniquely discriminate the composition of ternary gas sensors with three discreet MPES sensors with an average error of less than 2%. We also observed that the MPES exhibited excellent stability over a year of operation at elevated temperatures in the presence of test gases.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Bayesian characterization and forward propagation of the uncertainty in thermodynamic models for redox active materials

Demonstrating the thermodynamic efficiency of hydrogen conversion processes using various materials is a critical step in developing new technologies for storing concentrated solar energy, and is largely accomplished by using a thermodynamic model derived from experimental data. A main goal of this project is to calculate the uncertainty of the thermodynamic efficiency by calculating the uncertainty of the components that feed into the efficiency. Many different models and data sets were used to test the workflow. First, the models were fit to the data using a Bayesian Inference and a method called Markov Chain Monte Carlo (MCMC), which found the maximum a priori parameters, and a posterior probability distribution of the parameters. Next, the different models were compared to each other using model evidence values. It was found that for cleaner data sets, overfitting had not yet been reached, and the most complicated model was ideal, but on the noisier data sets, the less complex models were favored because the more complicated models resulted in overfitting. Next, forward propagation was used to calculate the enthalpy change and its associated uncertainty. A few variations on the models were tried, such as fitting in a different variable, producing negligible or negative effects on the fits of the models. Thus, the original models were used. A sensitivity analysis was performed, and used to calculate the model error. On the cleaner data sets, there was very minimal experimental noise, and thus, all resulting error was from the model. With consideration of the model error, the models fit the data very well, and the simpler model had a high model error, as expected. All these components will then be used to calculate the thermodynamic efficiency of the different materials.

14 SOLAR ENERGY↗
DOE OSTI2019

Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report)

The primary goal of this program is to develop computational tools and methodology for enabling a shift from empirical trial-and-error driven materials discovery towards data and information technology driven design of materials with targeted functional properties. Both thermodynamic and kinetic factors need to be taken into account when designing new materials. Thermodynamics sets the necessary-but-not-sufficient conditions for the suitability of a particular material in a given application, while the kinetics controls the rates of microscopic processes and hence the performance in energy applications (e.g., power in energy storage, conversion efficiencies in solar cells and thermoelectrics, chemical activity in catalysis). The complexity of these phenomena makes computational design difficult, not least due to the lack of suitable theoretical methods and computational tools. To address these needs, we develop systematic, quantitatively accurate first-principles methods to address two important problems: (i) predict and optimize the thermodynamics of materials over a large composition and structure space, and (ii) model kinetic processes such as mass and heat transport in crystalline solids under non-equilibrium conditions. These tasks are addressed by combining high-throughput computation with automatic construction of accurate lattice models using mathematically rigorous methods of information theory, such as compressive sensing and Bayesian inference.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Correct Flat Field Model For DARHT

The forward modeling approach has been utilized to obtain the density distribution during dynamic radiographic experiments using the Bayesian Inference Engine (BIE) at the Dual Axis Radiographic Hydrodynamic Test Facility (DARHT) for over two decades. The forward modeling approach attempts to incorporate all of the known physics to obtain the transmission, from an unknown density field. The density field is then optimized in an attempt to match the flat-fielded radiographic image using a Chi-squared comparison. A depiction of the forward modeling approach implemented in the BIE is given.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

UQTk User Manual (V.3.1.0)

The UQ Toolkit (UQTk) is a collection of libraries and tools for the quantification of uncertainty in numerical model predictions. Version 3.1.0 offers intrusive and non-intrusive methods for propagating input uncertainties through computational models, tools for sensitivity analysis, methods for sparse surrogate construction, and Bayesian inference tools for inferring parameters from experimental data. This manual discusses the download and installation process for UQTk, provides pointers to the UQ methods used in the toolkit, and describes some of the examples provided with the toolkit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Geometric Scale-up Experiments on Fluidization of Geldart B Glass Beads

The objective of this work is to provide a valuable database from controlled experiments for validating computational models. Recently, coarse-grained techniques such as particle-in-cell (PIC) or coarse-grained discrete element modeling (DEM) have gained popularity due to their computational efficiency while modeling large-scale systems; however, the influence of model parameters and their sensitivities at different geometric scales and flow conditions remain to be analyzed. These datasets are critical for the multiphase flow research community to assess predictive capability of modeling techniques as well as elucidate the hydrodynamic behavior in these systems. This study performed fluidization experiments using three different test sections with internal diameters of 2.5, 4, and 6 in. The operating conditions, bed material, and range of flow velocities at the inlet were constant in all the units, which were not hydrodynamically scaled. Glass beads having a Sauter Mean Diameter of 332 μm were used. Superficial velocity was varied from 2.97 to 5.35 times the minimum fluidization velocity and the initial static bed height was 0.1524 m. The order in which the experiments were performed was randomized and replicates were included to provide uncertainty in measurements. Statistics of differential pressure and bed height from these tests were reported. Future plans include validating PIC methodology in the open-source software, MFiX (Multiphase Flow with Interphase Exchanges) using results from this study. This could further be extended to determine optimal model parameters using inverse techniques such as deterministic calibration or Bayesian inference.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Geometric Scale-up Experiments on Fluidization of Geldart B Glass Beads

The objective of this work is to provide a valuable database from controlled experiments for validating computational models. Recently, coarse-grained techniques such as particle-in-cell (PIC) or coarse-grained discrete element modeling (DEM) have gained popularity due to their computational efficiency while modeling large-scale systems; however, the influence of model parameters and their sensitivities at different geometric scales and flow conditions remain to be analyzed. These datasets are critical for the multiphase flow research community to assess predictive capability of modeling techniques as well as elucidate the hydrodynamic behavior in these systems. This study performed fluidization experiments using three different test sections with internal diameters of 2.5, 4, and 6 in. The operating conditions, bed material, and range of flow velocities at the inlet were constant in all the units, which were not hydrodynamically scaled. Glass beads having a Sauter Mean Diameter of 332 μm were used. Superficial velocity was varied from 2.97 to 5.35 times the minimum fluidization velocity and the initial static bed height was 0.1524 m. The order in which the experiments were performed was randomized and replicates were included to provide uncertainty in measurements. Statistics of differential pressure and bed height from these tests were reported. Future plans include validating PIC methodology in the open-source software, MFiX (Multiphase Flow with Interphase Exchanges) using results from this study. This could further be extended to determine optimal model parameters using inverse techniques such as deterministic calibration or Bayesian inference.

42 ENGINEERING↗
DOE OSTI2021

UQTk Version 3.1.1 User Manual

The UQ Toolkit (UQTk) is a collection of libraries and tools for the quantification of uncertainty in numerical model predictions. Version 3.1.1 offers intrusive and non-intrusive methods for propagating input uncertainties through computational models, tools for sensitivity analysis, methods for sparse surrogate construction, and Bayesian inference tools for inferring parameters from experimental data. This manual discusses the download and installation process for UQTk, provides pointers to the UQ methods used in the toolkit, and describes some of the examples provided with the toolkit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

UQTk Version 3.0.4 User Manual

The UQ Toolkit (UQTk) is a collection of libraries and tools for the quantification of uncertainty in numerical model predictions. Version 3.0.4 offers intrusive and non-intrusive methods for propagating input uncertainties through computational models, tools for sensitivity analysis, methods for sparse surrogate construction, and Bayesian inference tools for inferring parameters from experimental data. This manual discusses the download and installation process for UQTk, provides pointers to the UQ methods used in the toolkit, and describes some of the examples provided with the toolkit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Comprehensive Material Characterization and Simultaneous Model Calibration for Improved Computational Simulation Credibility

Computational simulation is increasingly relied upon for high-consequence engineering decisions, and a foundational element to solid mechanics simulations is a credible material model. Our ultimate vision is to interlace material characterization and model calibration in a real-time feedback loop, where the current model calibration results will drive the experiment to load regimes that add the most useful information to reduce parameter uncertainty. The current work investigated one key step to this Interlaced Characterization and Calibration (ICC) paradigm, using a finite load-path tree to incorporate history/path dependency of nonlinear material models into a network of surrogate models that replace computationally-expensive finite-element analyses. Our reference simulation was an elastoplastic material point subject to biaxial deformation with a Hill anisotropic yield criterion. Training data was generated using either a space-filling or adaptive sampling method, and surrogates were built using either Gaussian process or polynomial chaos expansion methods. Surrogate error was evaluated to be on the order of 10 ⁻5 and 10 ⁻3 percent for the space-filling and adaptive sampling training data, respectively. Direct Bayesian inference was performed with the surrogate network and with the reference material point simulator, and results agreed to within 3 significant figures for the mean parameter values, with a reduction in computational cost over 5 orders of magnitude. These results bought down risk regarding the surrogate network and facilitated a successful FY22-24 full LDRD proposal to research and develop the complete ICC paradigm.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis of observed and simulated rain microphysics to inform a new Bayesian statistical framework for microphysical parameterization in climate models (Final Scientific Report)

This project aimed to investigate a new approach to bulk microphysics schemes. We identified the need to move beyond the fixed structural assumptions and approximation of existing schemes. For example, most schemes assume some functional form for the rain drop size distribution (e.g. a gamma or exponential distribution). Most schemes then evolve some number of statistical moments of that distribution via various processes, such as evaporation, sedimentation, collision-coalescence, and collisional breakup. These microphysical processes, in turn, are typically some fixed functional form derived from either some other (more detailed) model, or using some single-particle rates that are then integrated over the size distribution. While these process rate functions may have some free parameters to adjust, in other cases doing so is impossible (e.g. when the process rates are analytical or piecewise solutions to some target function). Our goal was to build and test a scheme that assumed no size distribution form, and used a series of power laws as the basis for the process rates. Moments of the size distribution would be predicted, but no underlying size distribution would be specified. Any number or choice of size distribution moments could be used, and any number of power laws could be employed to model the process rates. Thus, our approach is flexible, and can seamlessly scale across levels of complexity, as demanded by the data. Bayesian inference then would provide the formalism to estimate the model parameters and structure, allowing for robust uncertainty quantification. We proposed testing this framework in idealized simulations using bin microphysical schemes as a data source. We also proposed using real data to inform our microphysics scheme, and also that we would integrate our scheme into WRF.

58 GEOSCIENCES↗
DOE OSTI2022

UQTk Version 3.1.2 User Manual

The UQ Toolkit (UQTk) is a collection of libraries and tools for the quantification of uncertainty in numerical model predictions. Version 3.1.2 offers intrusive and non-intrusive methods for propagating input uncertainties through computational models, tools for sensitivity analysis, methods for sparse surrogate construction, and Bayesian inference tools for inferring parameters from experimental data. This manual discusses the download and installation process for UQTk, provides pointers to the UQ methods used in the toolkit, and describes some of the examples provided with the toolkit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Overview of the LANL Multi-Probe Radiography Project [Slides]

Future radiographic facilities for the U.S. defense program will be required to provide more information as simulation codes improve in both physics’ fidelity and resolution. A possible approach is to use more types of probe beams in addition to, or instead of X-rays, generated by 20-MeV electron accelerators from a small number of directions. High power short-pulse laser systems can generate beams of protons, neutrons and electrons, as well as X-rays. The cost of these systems is falling rapidly. So, it can be imagined that deploying multiple short-pulse lasers along with other, more traditional probes, will become feasible. In this project, we are following three paths to determine if such an approach will succeed for cm-scale objects. The first is an experimental one to determine if the presence of multiple short-pulse probes cause interference with each other, especially while radiographing dynamic objects. The second leg of this project is to determine if having multiple types of probes really does give more information on composition. Finally, an overall assessment of the viability of this approach will be made. Examples from recent experiments at the Omega EP laser will be presented. The initial approach to evaluating radiographs with multiple probes using the Bayesian Inference Engine (BIE) also will be given.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Equation of State Optimization and Uncertainty Quantization: Implementation in the LANL EOS Production Code OpenSesame

We detail the approaches of particle swarm optimization and Bayesian inference through Markov chain Monte Carlo for equation of state development. This work includes formulation of the modeling for the equation of state, numeric optimization of the parametric models via particle swarm optimization, and generation of probability distributions of equations of state from Markov chain Monte Carlo.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Uncertainty Quantification and Sensitivity Analysis for Simulation of Hostile Blast Events [Slides]

A mesh convergence study shows that shock arrival times converge for basic flow shots. Sensitivity study reveals a surprisingly high sensitivity to the placement of the HE package. Bayesian inference tools used on the experimental datasets suggest this is a real effect. Sensitivity analysis of ambient conditions such as temperature and pressure reveal minimal effect. Porting of pressure data from QUINOA simulations to perform structural analysis on the aeroshell geometry was successful, and shows a strong dependence of payload response to the angle of attack.

42 ENGINEERING↗
DOE OSTI2022

Physics Informed Neural Networks as Computational Physics Emulators

This report is a brief overview and evaluation of Physics Informed Neural Networks (PINNs). Karniadakis and co-workers, e.g., Karniadakis et al. (2021) assert that the PINNs approach integrates seamlessly both data and mathematical physics models, even in partially understood, uncertain and high-dimensional contexts. They further claim that PINNs are effective and efficient for ill-posed and inverse problems, and when combined with domain decomposition, are scalable to large problems and a tool to discover hidden physics. While they demonstrate the capabilities in specific academic instances, their overarching claims about PINNs seem to be an overstatement, at least at the current time. We have briefly considered a few of the limitations of PINNs in this investigation. It is not clear to us if the PINNs approach can ever be competitive with approaches that use specialized algorithms to achieve high-accuracy solutions of governing equations and other techniques that can combine observational data with such solutions. As an example of the latter, consistent with the principles of Bayesian inference, data assimilation, or more generally data-model fusion, is a process that fuses observational data typically with a computational model that respects certain constraints such as conservation laws. For example, improvements in observational network combined with data assimilation have been key in improving weather predictions over the past four decades Kalnay (2003).

97 MATHEMATICS AND COMPUTING↗