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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantifying heavy quark transport coefficients with an improved transport model

We report that the heavy-flavor transport coefficients contain important information on the strong interaction at finite temperatures. The extraction of these numbers from experimental data requires dynamical modeling of heavy-flavor transport that is coupled to realistic medium evolution. Furthermore, meaningful extractions necessitate both a faithful implementation of the physical inputs to be tested and the quantification of model uncertainty. For these purposes, we have developed a partonic transport model LIDO. It has an improved treatment of in-medium parton bremsstrahlung, which has been calibrated to theoretical calculations in a simple medium to reduce modeling uncertainty. Regarding the interaction between heavy quark and the medium, few-body perturbative scatterings are applied to large-momentum transfer (q) processes, while a diffusion equation models the dynamics of small-q processes. Such a separation restricts the explicit use of medium quasi-particles to large-q processes only. Another advantage is that deviations from the leading-order probe-medium coupling can be parametrized as an additional contribution to the diffusion constant. The heavy quark transport coefficients are then extracted with uncertainty estimation from a Bayesian analysis including both the RHIC and the LHC data. The results are found to be consistent with earlier extraction of the light-quark transport coefficients at high momentum and be comparable with lattice calculations of the heavy-flavor diffusion constant in the static limit at low momentum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Uncertainty quantification of a deep learning fuel property prediction model

Deep learning models are being widely used in the field of combustion. Given the black-box nature of typical neural network based models, uncertainty quantification (UQ) is critical to ensure the reliability of predictions as well as the training datasets, and for a principled quantification of noise and its various sources. Deep learning surrogate models for predicting properties of chemical compounds and mixtures have been recently shown to be promising for enabling data-driven fuel design and optimization, with the ultimate goal of improving efficiency and lowering emissions from combustion engines. In this study, UQ is performed for a multi-task deep learning model that simultaneously predicts the research octane number (RON), Motor Octane Number (MON), and Yield Sooting Index (YSI) of pure components and multicomponent blends. The deep learning model is comprised of three smaller networks: Extractor 1, Extractor 2, and Predictor, and a mixing operator. The molecular fingerprints of individual components are encoded via Extractor 1 and Extractor 2, the mixing operator generates fingerprints for mixtures/blends based on linear mixing operation, and the predictor maps the fingerprint to the target properties. Two different classes of UQ methods, Monte Carlo ensemble methods and Bayesian neural networks (BNNs), are employed for quantifying the epistemic uncertainty. Combinations of Bernoulli and Gaussian distributions with DropConnect and DropOut techniques are explored as ensemble methods. All the DropConnect, DropOut and Bayesian layers are applied to the predictor network. Aleatoric uncertainty is modeled by assuming that each data point has an independent uncertainty associated with it. The results of the UQ study are further analyzed to compare the performance of BNN and ensemble methods. Although this study is confined to UQ of fuel property prediction, the methodologies are applicable to other deep learning frameworks that are being widely used in the combustion community.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Power system resilience through defender-attacker-defender models with uncertainty: an overview

Protecting and fortifying a power system to make it resilient is an important and hard problem to solve. The interaction between defenders and attackers, the availability of information and the complexity of power system require carefully selecting models and presenting the underlying assumptions. Trilevel defender-attacker-defender models have been developed to investigate the resilience of power systems. In this paper, we review trilevel models in power system application, with the aim of demonstrating the accessibility and applicability of these complex optimization formulations and discussing the underlying assumptions from these models. In particular, we highlight modeling choices, algorithmic details, and how operational and information uncertainty affects resilience versus the traditional complete-knowledge-based optimal solutions. We also describe other similar relevant models which lack such uncertainty and discuss insights on how to address operational, attacker, and defender related uncertainties in future research efforts.

multi-level optimization, defender-attacker-defend↗
DOE OSTI2023

Uncertainty Error Modeling for Non-Linear State Estimation With Unsynchronized SCADA and µPMU Measurements

Distribution systems of the future smart grid require enhancements to the reliability of distribution system state estimation (DSSE) in the face of low measurement redundancy, unsynchronized measurements, and dynamic load profiles. Micro phasor measurement units (µPMUs) facilitate co-synchronized measurements with high granularity, albeit at an often prohibitively expensive installation cost. Supervisory control and data acquisition (SCADA) measurements can supplement µPMU data, although they are received at a slower sampling rate. Further complicating matters is the uncertainty associated with load dynamics and unsynchronized measurements–not only are the SCADA and µPMU measurements not synchronized with each other, but the SCADA measurements themselves are received at different time intervals with respect to one another. This paper proposes a non-linear state estimation framework which models dynamic load uncertainty error by updating the variances of the unsynchronized measurements, leading to a time-varying system of weights in the weighted least squares state estimator. Case studies are performed on the 33-Bus Distribution System in MATPOWER, using Ornstein–Uhlenbeck stochastic processes to simulate dynamic load conditions.

Cooper, Austin↗
DOE OSTI2020

Hydraulic Properties Data Package for the E-Area Soils, Cementitious Materials, and Waste Zones–Update

Hydraulic property estimates for the soils, cementitious materials, and waste zones associated with the E-Area low-level radioactive waste disposal units have been provided to support the Performance Assessments (PA) for the E-Area Low-Level Waste Facility (LLWF). Nominal or “best estimate” hydraulic property values for use in the deterministic modeling are provided along with representations of the hydraulic property value uncertainty for use in sensitivity and uncertainty modeling. The hydraulic properties provided for each of the E-Area materials include: porosity ( η ), dry bulk density ( ρ b ), particle density (ρ p ), saturated hydraulic conductivity ( K sat ), characteristic curves (suction head, saturation, and relative permeability), and effective diffusion coefficient ( D e ). A representation of the uncertainty associated with each property, except for the characteristic curves, is provided for each material, except for the E-Area waste zones. These nominal parameter values for each of the E-Area soils, cementitious materials, and waste zones, and, where indicated, parameter uncertainty representations, are based upon the following in order of priority: Site-specific field data, Site-specific laboratory data, Similarity to material with site-specific field or laboratory data, and Literature data. Additionally, a methodology to represent long-term concrete degradation is provided. Finally, because much of the nominal hydraulic property values and uncertainty representations for the E-Area soils, cementitious materials, and waste zones are based on similarity to other materials or literature data, a methodology to prioritize additional work to better define these values and representations is outlined. Prioritization should be based on the importance of the material and/or property to the results of deterministic, sensitivity, and uncertainty modeling. This prioritization should be established through a process of sensitivity modeling. This report supersedes the previous hydraulic properties data package. Revision 1 contains clarifications, updates and corrections to text, figures and tables in a number of places in the report along with some minor editing.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Apparatus and method for safety analysis evaluation with data-driven workflow

An apparatus and method for system safety analysis evaluation is provided, the apparatus including processing circuitry configured for generating a calculation matrix for a system, generating a plurality of models based on the calculation matrix, performing a benchmarking or convolution analysis of the plurality of models, identifying a design envelope based on the benchmarking or convolution analysis, deriving uncertainty models from the benchmarking or convolution analysis, deriving an assessment judgment based on the uncertainty models and acceptance criteria, defining one or more limiting scenarios based on the design envelope, and determining a safety margin in at least one figure-of-merit for the system based on the design envelope and the acceptance criteria.

Martin, Robert P.↗
DOE OSTI2023

Apparatus and method for safety analysis evaluation with data-driven workflow

An apparatus and method for system safety analysis evaluation is provided, the apparatus including processing circuitry configured for generating a calculation matrix for a system, generating a plurality of models based on the calculation matrix, performing a benchmarking or convolution analysis of the plurality of models, identifying a design envelope based on the benchmarking or convolution analysis, deriving uncertainty models from the benchmarking or convolution analysis, deriving an assessment judgment based on the uncertainty models and acceptance criteria, defining one or more limiting scenarios based on the design envelope, and determining a safety margin in at least one figure-of-merit for the system based on the design envelope and the acceptance criteria.

Martin, Robert P.↗
DOE OSTI2024

Magnetized Winds of M-type Stars and Star–Planet Magnetic Interactions: Uncertainties and Modeling Strategy

M-type stars are the most common stars in the Universe. They are ideal hosts for the search of exoplanets in the habitable zone (HZ), as their small size and low temperature make the HZ much closer-in than their solar twins. Harboring very deep convective layers, they also usually exhibit very intense magnetic fields. Understanding their environment, in particular their coronal and wind properties, is thus very important, as they might be very different from what is observed in the solar system. The mass-loss rate of M-type stars is poorly known observationally, and recent attempts to estimate it for some of them (e.g., TRAPPIST-1 and Proxima Centauri) can vary by an order of magnitude. In this work, we revisit the stellar wind properties of M dwarfs in the light of the latest estimates of $\dot{M}$ through Lyα absorption at the astropause and slingshot prominences. We outline a modeling strategy to estimate the mass-loss rate, radiative loss, and wind speed, with uncertainties, based on an Alfvén-wave-driven stellar wind model. We find that it is very likely that several TRAPPIST-1 planets lie within the Alfvén surface, which implies that these planets experience star–planet magnetic interactions (SPMIs). We also find that SPMIs between Proxima Cen b and its host star could be the reason for recently observed radio emissions.

M stars↗
DOE OSTI2024

Probabilistic data fusion and physics-informed machine learning: A new paradigm for modeling under uncertainty, and its application to accelerating the discovery of new materials

In this report we summarize the work conducted by PI Perdikaris and his group under this Early Career project DE–SC0019116 during the period of 09/01/2018 – 08/31/2023. The central aim of the work was to introduce a new paradigm for scientific data analysis that can seamlessly synthesize rigorous mathematical modeling with data of variable fidelity (e.g., measurements at multiple scales/resolutions or predictions of variable fidelity models) and multiple modalities (e.g., images, time–series, or scattered measurements). The setting we are interested in involves complex systems that are partially observed and whose dynamical behavior could be hard to model or totally unknown. The inherent uncertainty associated with this setting necessitates a departure from the classical deterministic realm of modeling and scientific computation, and, consequently, our main building blocks can no longer be crisp deterministic numbers and governing laws, but instead we must operate with probabilistic models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Process Interactions Can Change Process Ranking in a Coupled Complex System Under Process Model and Parametric Uncertainty

For a complex hydrologic system with multiple processes and process interactions, global sensitivity analysis is often used to identify important or influential parameters for model development and improvement. The identification is complicated by process model uncertainty, when a system process can be represented by multiple process models. This study develops a new total-effect process sensitivity index to identify influential processes under model uncertainty. This is done by extending Sobol's total-effect parameter sensitivity index for one system model to total-effect process sensitivity index for multiple system models to account for uncertainty in process models and model parameters. The total-effect process sensitivity index includes not only the first-order process sensitivity index for measuring the importance of individual processes but also higher-order indices that account for process interactions. The total-effect process sensitivity index can identify an influential process that itself and its interactions with other processes influence a model output. Here, the total-effect process sensitivity index is applied to two numerical examples: (a) Sobol's G*-functions with analytical solutions of first-order and total-effect process sensitivity indices, and (b) groundwater flow models with interactions between recharge, geology, and snowmelt processes. The second evaluation shows that, due to second-order and higher-order process interactions, the first-order and total-effect process sensitivity indices give different process ranking. It is thus necessary to estimate both first-order and total-effect process sensitivity indices to appreciate the difference between the first-order impact of a process alone and the overall total-effect impact of the process itself and its interactions with other processes on a model output.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A critical verification of beam and shell models of wind turbine blades

Ever-increasing wind turbine size has challenged predictive capabilities on several fronts. Here, to address part of the blade structural modeling uncertainty, a systematic model fidelity comparison study was conducted on commonly used finite elements. pyNuMAD was utilized to create beam, shell, and solid models of a 100 m long blade undergoing large static deflections. The solid model avoided the use of layered-solid elements by resolving core and facesheet layers. An unprecedented model with 73.7 million elements revealed insights that have never been possible from prior experimental and numerical studies. As compared to the solid element model, the tip deflection from the shell and beam model was found to be about 2% and 4.3% too low, respectively. The twist from the beam model was found to be about 5.6% too high, while the twist from shell model was 24% too low, though improvement was demonstrated with mesh refinement. The beam model adhesive stresses were more accurate than the shell model. Out-of-plane stresses were of great significance near geometric and material discontinuities, and neither the shell nor beam model captured these effects well. Failure predictions from beam, shell, or layered-solid models are unlikely to be reliable at trailing edges, adhesives, ply-drops, spar-cap boundaries.

17 WIND ENERGY↗
DOE OSTI2026

Third moments of nucleon unpolarized, polarized, and transversity parton distribution functions from physical-point lattice QCD

Using forward matrix elements of local leading-twist operators, we present a determination of the isovector third Mellin moments ⟨𝑥 2 ⟩ of nucleon unpolarized, polarized, and transversity parton distribution functions. Two lattice QCD ensembles at the physical pion mass are used, which were generated using a tree-level Symanzik-improved gauge action and 2+1 flavor tree-level improved Wilson Clover fermions coupling via 2-level HEX-smearing. Leveraging a wide set of operators, two extraction methods for the matrix elements, and the automatic inclusion of model uncertainties via bootstrapped model averages, we extract values of the third Mellin moments. Furthermore, this is the first direct calculation of these observables performed at the physical pion mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Constraining neutrino oscillation and interaction parameters with the NOvA Near Detector and Far Detector data using Markov Chain Monte Carlo

This thesis reports a constraint of the neutrino oscillation parameters $\Delta m^{2}_{32}$, $\sin^2 \theta_{23}$, and $\delta_{CP}$ using the NuMI Off-Axis $\nu$ Appearance (NOvA) experiment's Near Detector (ND) data and Far Detector (FD) fake data set simultaneously. This thesis also reports a constraint on NOvA's systematic uncertainty model solely with its Near Detector data. The Hamiltonian Monte Carlo algorithm is used to estimate Bayesian Credible Intervals for the oscillation and interaction parameters. The $1\sigma$ Credible Intervals for $\sin^2 \theta_{23}$ are $(0.44, 0.512)$ $\cup$ $(0.536, 0.56)$, for $\Delta m^{2}_{32}$ $(2.41 \times 10^{-3}$ eV$^2,\ 2.52 \times 10^{-3}$ eV$^2)$, and for $\delta_{CP}$ $(0.74\pi,\ 1.1\pi)$ $\cup$ $(1.38\pi,\ 1.58\pi)$. The statistical power of the ND data constrains NOvA's interaction parameters, while the FD fake data constrains the oscillation parameters. This is the first analysis within NOvA to constrain the ND and FD prediction sim ultaneously, and to investigate the neutrino interaction modeling in the context of constraining the oscillation parameters. To constrain the ND data requires a sophisticated understanding of the neutrino interaction modeling and its uncertainties. The interested reader is advised to focus on Chapters 4 and 6, which discuss the ND selection, uncertainties, and ND-only fits to data. The reader interested in oscillation parameter constraints will find this in Chapter 7.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

DEEPEN 3D PFA Favorability Models and 2D Favorability Maps at Newberry Volcano

DEEPEN stands for DE-risking Exploration of geothermal Plays in magmatic ENvironments. Part of the DEEPEN project involved developing and testing a methodology for a 3D play fairway analysis (PFA) for multiple play types (conventional hydrothermal, superhot EGS, and supercritical). This was tested using new and existing geoscientific exploration datasets at Newberry Volcano. This GDR submission includes images, data, and models related to the 3D favorability and uncertainty models and the 2D favorability and uncertainty maps. The DEEPEN PFA Methodology is based on the method proposed by Poux et al. (2020), which uses the Leapfrog Geothermal software with the Edge extension to conduct PFA in 3D. This method uses all available data to build a 3D geodata model which can be broken down into smaller blocks and analyzed with advanced geostatistical methods. Each data set is imported into a 3D model in Leapfrog and divided into smaller blocks. Conditional queries can then be used to assign each block an index value which conditionally ranks each block's favorability, from 0-5 with 5 being most favorable, for each model (e.g., lithologic, seismic, magnetic, structural). The values between 0-5 assigned to each block are referred to as index values. The final step of the process is to combine all the index models to create a favorability index. This involves multiplying each index model by a given weight and then summing the resulting values. The DEEPEN PFA Methodology follows this approach, but split up by the specific geologic components of each play type. These components are defined as follows for each magmatic play type: 1. Conventional hydrothermal plays in magmatic environments: Heat, fluid, and permeability 2. Superhot EGS plays: Heat, thermal insulation, and producibility (the ability to create and sustain fractures suitable for and EGS reservoir) 3. Supercritical plays: Heat, supercritical fluid, pressure seal, and producibility (the proper permeability and pressure conditions to allow production of supercritical fluid) More information on these components and their development can be found in Kolker et al., 2022. For the purposes of subsurface imaging, it is easier to detect a permeable fluid-filled reservoir than it is to detect separate fluid and permeability components. Therefore, in this analysis, we combine fluid and permeability for conventional hydrothermal plays, and supercritical fluid and producibility for supercritical plays. More information on this process is described in the following sections. We also project the 3D favorability volumes onto 2D surfaces for simplified joint interpretation, and we incorporate an uncertainty component. Uncertainty was modeled using the best approach for the dataset in question, for the datasets where we had enough information to do so. Identifying which subsurface parameters are the least resolved can help qualify current PFA results and focus future efforts in data collection. Where possible, the resulting uncertainty models/indices were weighted using the same weights applied to the respective datasets, and summed, following the PFA methodology above, but for uncertainty. There are two different versions of the Leapfrog model and associated favorability models: - v1.0: The first release in June 2023 - v2.1: The second release, with improvements made to the earthquake catalog (included additional identified events, removed duplicate events), to the temperature model (fixed a deep BHT), and to the index models (updated the seismicity-heat source index models for supercritical and EGS, and the resistivity-insulation index models for all three play types). Also uses the jet color map rather than the magma color map for improved interpretability. - v2.1.1: Updated to include v2.0 uncertainty results (see below for uncertainty model versions) There are two different versions of the associated uncertainty models: - v1.0: The first release in June 2023 - v2.0: The se...

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Gradient-informed Hamiltonian Monte Carlo for multicomponent CALPHAD model optimization and uncertainty quantification

CALPHAD model parameter optimization is inherently challenging due to non-smooth objective functions, high-dimensional parameter spaces, and the need for uncertainty quantification (UQ). Traditional weighted nonlinear least squares approaches are computationally efficient but local, whereas black-box global optimizers and ensemble Markov Chain Monte Carlo (MCMC) methods provide broader exploration at substantial computational cost. The objective of this work is to combine the global exploration capability of gradient-informed Hamiltonian Monte Carlo – specifically the No-U-Turn Sampler (NUTS) – with local deterministic refinement using BFGS to efficiently optimize multicomponent CALPHAD models with minimal manual intervention. Analytic gradients are computed via the Jansson derivative framework. The methodology is demonstrated on the Cr—Fe binary system and extended to the Cr—Fe—Ni ternary system with 32 degrees of freedom. For Cr—Fe, NUTS achieves comparable or superior optimality relative to ensemble MCMC while requiring over an order-of-magnitude fewer likelihood evaluations. Parameter uncertainties are quantified through NUTS sampling and propagated to thermodynamic observables using local expansion, demonstrating a novel modular approach that combines binary and ternary parameter subsets without requiring global relaxation. These results establish gradient-informed exploration as a scalable strategy for multicomponent CALPHAD optimization and provide a practical route towards efficient higher-order database development with quantified uncertainty.

36 MATERIALS SCIENCE↗
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 OSTI2023

Modeling and Uncertainty Quantification of CESAR1 Solvent System for Post-Combustion Capture

This presentation is focused on the development of the CESAR1 solvent system model by the CCSI2 team and validation with pilot plant data from Technology Centre Mongstad. It also serves as an update of previous work by incorporating a new thermodynamic model of the system developed by collaborators from Heriot-Watt University through the SCOPE program. Finally, it includes some discussions on future directions of the project including collaboration with SCOPE to add the capability of amine emissions prediction along with some parametric uncertainty quantification work on the submodels.

Morgan, Joshua↗
DOE OSTI2022

Combining translational and rotational seismic motions to invert local-scale seismic data for time-variable moment tensors: do rotational motions help for high-frequency seismic data produced by underground explosions?

SUMMARY We present an analysis of combining translational and rotational seismic data in an inversion for the time-variable source time functions corresponding to the components of the seismic moment tensor. We conduct a series of numerical experiments where the data are simulated by a combination of an underground explosion and a co-located double couple shear source and recorded on surface-mounted seismometers within 1–2 km of the source. The experiments are designed to mimic explosion seismology experiments, and thus the data are in the 1–10 Hz frequency range and contain very few surface waves. We use a Monte Carlo method to propagate Earth model uncertainty into the estimates of seismic source parameters. In our experiments, we find that the uncertainty of the estimated seismic source parameters increases when we add rotational seismic motions to the inversion when using a constant number of data channels. In this case, the increased degree of uncertainty in the final results is most likely due to the near-surface Earth model uncertainty that we introduce in our simulations. However, for a fixed number of seismic stations, adding rotational seismic motions to the inversion acts to decrease the uncertainty of the estimated seismic source parameters, most likely due to the increase in the number of data channels used in the inversion.

Poppeliers, Christian (ORCID:0000000159526849)↗