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At least 1,099 records · Page 61

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties

Computational investigations of heterogeneously catalyzed reactions using density functional theory (DFT) are often inaccurate, largely due to uncertainties in the choice of DFT functional (enthalpic uncertainty) and approximations for modeling adsorbate movement along the catalyst surface (entropic uncertainty). This work illustrates that both uncertainties are significant in the investigation of ethane dehydrogenation (EDH) and hydrogenolysis on Pt catalysts by considering the complete deconstruction of ethane on Pt(111), Pt(211), and Pt(100) using microkinetic modeling (MKM). Hence, this work uses both noncalibrated and Bayesian-calibrated MKMs to quantify and correct inaccuracies in macroscopic properties due to both uncertainties. A Bayesian approach to the correction of entropic errors was introduced using a “Modified Fermi Function (MFF)” to calibrate between the two bounds of entropy represented by the harmonic oscillator (HO) and free translator (FT) approximations. Regardless of enthalpic and entropic uncertainties, all three surfaces are capable of ethane activation; however, Pt(211) was found to be the most active and is largely responsible for methane production. Next, Pt(111) is largely responsible for acetylene production, and Pt(100) has the highest ethylene selectivity but is most susceptible to coking. By comparison of different calibrated models, the FT entropy approximation was found to better describe EDH under typical experimental conditions. Statistical evidence was found to support Pt(111) as the active site for EDH, assuming that one single site is responsible for the chemistry. On the three surfaces, competing second dehydrogenations to CH 2 CH 2 and CH 3 CH were observed as well as isomerization of CH 3 CH back to CH 2 CH 2 and deeper dehydrogenation of CH 3 CH. In conclusion, C–C cleavage was found to largely proceed via the CH 3 C intermediate on Pt(100) and Pt(111), while on Pt(211), it was via both CHC and CH 3 C.

Bayesian model selection↗

NASA NTRS2000

Satellite and Ground-based Radiometers Reveal Much Lower Dust Absorption of Sunlight than Used in Climate Models

The ability of dust to absorb solar radiation and heat the atmosphere is one of the main uncertainties in climate modeling and the prediction of climate change. Dust absorption is not well known due to limitations of in situ measurements. New techniques to measure dust absorption are needed in order to assess the impact of dust on climate. Here we report two new independent remote sensing techniques that provide sensitive measurements of dust absorption. Both are based on remote sensing. One uses satellite spectral measurements, the second uses ground based sky measurements from the AERONET network. Both techniques demonstrate that Saharan dust absorption of solar radiation is several times smaller than the current international standards. Dust cooling of the earth system in the solar spectrum is therefore significantly stronger than recent calculations indicate. We shall also address the issue of the effects of dust non-sphericity on the aerosol optical properties.

Kaufman, Y. J.↗

DOE OSTI2026

Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials

Machine-learned interatomic potentials (ML-IAPs) continue to gain popularity as accurate, computationally efficient replacements for traditional, physics-based interatomic potentials and expensive ab initio methods. Uncertainty quantification (UQ) of ML-IAPs is a growing area of research as UQ is critical in many applications of IAPs, such as developing curated datasets, active learning-based data augmentation, self-improving models, and estimating the uncertainty of molecular dynamics simulations. In this paper, we construct and benchmark a series of different neural network potentials (NNPs) with varying network architectures to determine the performance of these models with respect to both the mean and uncertainty calibration error. Each NNP method is specifically designed to predict either epistemic or aleatoric uncertainty with particular focus on the differences in behavior between the epistemic and aleatoric uncertainty estimates. We benchmark these methods using multiple datasets common in the ML-IAP literature. The results show that the aleatoric uncertainty from single-shot model architectures is a competitive alternative to ensemble-based epistemic uncertainty predictions in regions of sufficient data-density. However, in regions where the representative data is sparse, aleatoric uncertainty models tend to overpredict and epistemic methods tend to underpredict the actual model error. We conclude that the type of UQ is crucial when discussing performance of probabilistic model results as different methods have different performance characteristics depending on the regime in which they are evaluated. Therefore, the type of UQ method should be carefully evaluated against both the data characteristics and requirements for the intended application.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1997

Assimilation of Satellite Data in Regional Air Quality Models

In terms of important uncertainty in regional-scale air-pollution models, probably no other aspect ranks any higher than the current ability to specify clouds and soil moisture on the regional scale. Because clouds in models are highly parameterized, the ability of models to predict the correct spatial and radiative characteristics is highly suspect and subject to large error. The poor representation of cloud fields from point measurements at National Weather Services stations and the almost total absence of surface moisture availability observations has made assimilation of these variables difficult to impossible. Yet, the correct inclusion of clouds and surface moisture are of first-order importance in regional-scale photochemistry.

SPATIAL DISTRIBUTION↗

DOE OSTI2024

Elimination LArTPC Simulation Uncertainty

Liquid Argon Time Projection Chambers (LArTPC) are crucial for measuring muons and neutrinos by capturing the paths of fast-moving particles through argon gas. However, these detectors face challenges such as electron-ion recombination, diffusion, and attenuation, which introduce uncertainties in simulation models. This study, conducted by Ka ren Mkrtchyan at FERMILAB, aims to reduce these uncertainties by adjusting the amplitude and width of signals detected by the TPC wires. Initial findings indicate that the current modification algorithm requires further refinement to better align simulations with observed data. Ongoing work focuses on correcting computational bugs and enhancing the simulation model for improved accuracy and statistical confidence.

Mkrtchyan, Ka'ren↗

NASA NTRS1979

A comparison of two accretional heating models

Models of accretional heating that include large-body impact effects are reviewed. Various details of the models are compared, as well as the results of their calculations. Within the uncertainties in the models, the results compare reasonably with each other, and a post-accretion moon with some melting in its outer layers, but not much towards the center, seems to be described by these analyses.

Ransford, G. A.↗

NASA NTRS1992

Automatic Flight Controller With Model Inversion

Automatic digital electronic control system based on inverse-model-follower concept being developed for proposed vertical-attitude-takeoff-and-landing airplane. Inverse-model-follower control places inverse mathematical model of dynamics of controlled plant in series with control actuators of controlled plant so response of combination of model and plant to command is unity. System includes feedback to compensate for uncertainties in mathematical model and disturbances imposed from without.

Meyer, George↗

NASA NTRS2008

Identifying Bearing Rotordynamic Coefficients using an Extended Kalman Filter

An Extended Kalman Filter is developed to estimate the linearized direct and indirect stiffness and damping force coefficients for bearings in rotor-dynamic applications from noisy measurements of the shaft displacement in response to imbalance and impact excitation. The bearing properties are modeled as stochastic random variables using a Gauss-Markov model. Noise terms are introduced into the system model to account for all of the estimation error, including modeling errors and uncertainties and the propagation of measurement errors into the parameter estimates. The system model contains two user-defined parameters that can be tuned to improve the filter s performance; these parameters correspond to the covariance of the system and measurement noise variables. The filter is also strongly influenced by the initial values of the states and the error covariance matrix. The filter is demonstrated using numerically simulated data for a rotor-bearing system with two identical bearings, which reduces the number of unknown linear dynamic coefficients to eight. The filter estimates for the direct damping coefficients and all four stiffness coefficients correlated well with actual values, whereas the estimates for the cross-coupled damping coefficients were the least accurate.

Miller, Bard A.↗

NASA NTRS2008

Identifying Bearing Rotordynamic Coefficients using an Extended Kalman Filter

Miller, Brad A.↗

NASA NTRS2008

Identifying Bearing Rotodynamic Coefficients Using an Extended Kalman Filter

An Extended Kalman Filter is developed to estimate the linearized direct and indirect stiffness and damping force coefficients for bearings in rotor dynamic applications from noisy measurements of the shaft displacement in response to imbalance and impact excitation. The bearing properties are modeled as stochastic random variables using a Gauss-Markov model. Noise terms are introduced into the system model to account for all of the estimation error, including modeling errors and uncertainties and the propagation of measurement errors into the parameter estimates. The system model contains two user-defined parameters that can be tuned to improve the filter's performance; these parameters correspond to the covariance of the system and measurement noise variables. The filter is also strongly influenced by the initial values of the states and the error covariance matrix. The filter is demonstrated using numerically simulated data for a rotor bearing system with two identical bearings, which reduces the number of unknown linear dynamic coefficients to eight. The filter estimates for the direct damping coefficients and all four stiffness coefficients correlated well with actual values, whereas the estimates for the cross-coupled damping coefficients were the least accurate.

Miller, Brad A.↗

NASA NTRS2018

Physics-Based Approach to Predict the Solar Activity Cycles

Observations of the complex highly non-linear dynamics of global turbulent flows and magnetic fields are currently available only from Earth-side observations. Recent progress in helioseismology has provided us some additional information about the subsurface dynamics, but its relation to the magnetic field evolution is not yet understood. These limitations cause uncertainties that are difficult take into account, and perform proper calibration of dynamo models. The current dynamo models have also uncertainties due to the complicated turbulent physics of magnetic field generation, transport and dissipation. Because of the uncertainties in both observations and theory, the data assimilation approach is natural way for the solar cycle prediction and estimating uncertainties of this prediction. I will discuss the prediction results for the upcoming Solar Cycle 25 and their uncertainties and affect of Ensemble Kalman Filter parameters to resulting predictions.

Physics-Based↗

DOE OSTI2025

Finding Real Uncertainties From Physical Simulations

Modeling strong gravitational lenses is computationally expensive for the complex data from modern and next-generation cosmic surveys. Deep learning has emerged as a promising approach for finding lenses and predicting lensing parameters, such as the Einstein radius. Mean-variance Estimators (MVEs) are a common approach for obtaining aleatoric (data) uncertainties from a neural network prediction. However, neural networks have not been demonstrated to perform well on out-of-domain target data successfully - e.g., when trained on simulated data and applied to real, observational data. In this work, we perform the first study of the efficacy of MVEs in combination with unsupervised domain adaptation (UDA) on strong lensing data. The source domain data is noiseless, and the target domain data has noise mimicking modern cosmology surveys. We find that adding UDA to MVE increases the accuracy on the target data by a factor of about two over an MVE model without UDA. Including UDA also permits much more well-calibrated aleatoric uncertainty predictions. Advancements in this approach may enable future applications of MVE models to real observational data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2022

Are Soybean Models Ready for Climate Change Food Impact Assessments?

An accurate estimation of crop yield under climate change scenarios is essential to quantify our ability to feed a growing population and develop agronomic adaptations to meet future food demand. A coordinated evaluation of yield simulations from process-based eco-physiological models for climate change impact assessment is still missing for soybean, the most widely grown grain legume and the main source of protein in our food chain. In this first soybean multi-model study, we used ten prominent models capable of simulating soybean yield under varying temperature and atmospheric CO 2 concentration [CO 2 ] to quantify the uncertainty in soybean yield simulations in response to these factors. Models were first parametrized with high quality measured data from five contrasting environments. We found considerable variability among models in simulated yield responses to increasing temperature and [CO 2 ]. For example, under a + 3 °C temperature rise in our coolest location in Argentina, some models simulated that yield would reduce as much as 24%, while others simulated yield increases up to 29%. In our warmest location in Brazil, the models simulated a yield reduction ranging from a 38% decrease under + 3 °C temperature rise to no effect on yield. Similarly, when increasing [CO 2 ] from 360 to 540 ppm, the models simulated a yield increase that ranged from 6% to 31%. Model calibration did not reduce variability across models but had an unexpected effect on modifying yield responses to temperature for some of the models. The high uncertainty in model responses indicates the limited applicability of individual models for climate change food projections. However, the ensemble mean of simulations across models was an effective tool to reduce the high uncertainty in soybean yield simulations associated with individual models and their parametrization. Ensemble, ensemble mean yield responses to temperature and [CO 2 ] were similar to those reported from the literature. Our study is the first demonstration of the benefits achieved from using an ensemble of grain legume models for climate change food projections, and highlights that further soybean model development with experiments under elevated [CO 2 ] and temperature is needed to reduce the uncertainty from the individual models.

Agricultural Model Inter-comparison and Improvemen↗

DOE OSTI2025

Measurement of three-dimensional inclusive muon-neutrino charged-current cross sections on argon with the MicroBooNE detector

We report the measurement of the triple-differential cross section d 3 σ/dE vis d cos(θ μ )dP μ for inclusive muon-neutrino charged-current scattering on argon. This measurement utilizes data from 6.4 x 10 20 protons on target of exposure collected using the MicroBooNE liquid argon time projection chamber located along the Fermilab Booster Neutrino Beam with a mean neutrino energy of approximately 0.8 GeV. The mapping from reconstructed kinematics to truth quantities is validated within uncertainties by comparing the distribution of reconstructed hadronic energy in data to that of the model prediction in different muon scattering angle bins after applying a conditional constraint from the muon momentum distribution in data. The success of this validation provides confidence that the energy transfer in the MicroBooNE detector is well-modeled within simulation uncertainties, enabling a reliable unfolding to a triple-differential cross section defined at the nominal neutrino flux over muon momentum, muon scattering angle, and visible neutrino energy. This validation not only supports accurate cross-section extraction, but also establishes a critical foundation for tuning interaction models used in future neutrino oscillation measurements. The unfolded measurement covers an extensive phase space, providing a wealth of information useful for future liquid argon time projection chamber experiments measuring neutrino oscillations. Comparisons against a number of commonly used model predictions are included and their performance in different parts of the available phase-space is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Neural Posterior Estimation for Scalable and Accurate Inverse Parameter Inference in Li-Ion Batteries

Diagnosing the internal state of Li-ion batteries is critical for battery research, operation of real-world systems, and prognostic evaluation of remaining lifetime. By using physics-based models to perform probabilistic parameter estimation via Bayesian calibration, diagnostics can account for the uncertainty due to model fitness, data noise, and the observability of any given parameter. However, Bayesian calibration in Li-ion batteries using electrochemical data is computationally intensive even when using a fast surrogate in place of physics-based models, requiring many thousands of model evaluations. A fully amortized alternative is neural posterior estimation (NPE). NPE shifts the computational burden from the parameter estimation step to data generation and model training, reducing the parameter estimation time from minutes to milliseconds, enabling real-time applications. The present work shows that NPE can infer parameters equally or more accurately than Bayesian calibration, even if it leads to higher voltage reconstruction errors. We also demonstrate that the higher computational costs for data generation are tractable even in high-dimensional cases (ranging from 6 to 27 estimated parameters). The NPE method also offers several interpretability advantages over Bayesian calibration, such as local parameter sensitivity to specific regions of the voltage curve. The NPE method is demonstrated using an experimental fast charge dataset, with parameter estimates validated against measurements of loss of lithium inventory and loss of active material. The implementation is made available in a companion repository (https://github.com/NatLabRockies/BatFIT).

25 ENERGY STORAGE↗

NASA NTRS1981

Density of the mantle of Mars

The range of zero pressure densities of the Martian mantle which are compatible with the mean density and moment of inertia factor of Mars has been explored by: (1) considering the full range of plausible core compositions and densities, and (2) investigating the sensitivity of computed mantle densities to uncertainties in the input parameters. Ni, Fe, Fe3O4, and FeS cores were considered; corresponding zero pressure mantle densities range from 3.47 to 3.41 g/cu cm. Uncertainty in the mantle density of about 0.04 g/cu cm for the Fe core model and about 0.05 g/cu cm for the FeS core model results from uncertainties in the input parameters. The zero pressure density of the Martian mantle is estimated to be 3.44 plus or minus 0.06 g/cu cm.

Goettel, K. A.↗

NASA NTRSDate not supplied

Interval Predictor Models for Robust System Identification

This paper proposes a framework for the identification and uncertainty quantification of plant models according to multivariable data. The only restriction imposed upon such models is for their outputs to depend continuously on their parameters. An Interval Predictor Model (IPM) prescribes the parameters of a computational model as a path-connected set thereby making each predicted output an interval-valued function of its inputs. The formulation proposed seeks the parameter set for which the predicted outputs tightly enclose the data. This set, which is modeled as a semi-algebraic set of low-degree polynomials, enables the characterization of possibly strong parameter dependencies commonly found in practice. This uncertainty characterization makes the resulting plant model amenable to robust control approaches using polynomial optimization. Furthermore, we use non-convex scenario theory to assess the reliability of the resulting IPM. This assessment yields a distribution-free upper bound on the probability that future data will fall outside the predicted intervals.

interval↗

NASA NTRS2020

Intelligent Contingency Management for Urban Air Mobility

The third aviation revolution is seeking to enable transportation where users have access to immediate and flexible air travel; the users dictate trip origin, destination and timing. One of the major components of this vision is urban air mobility (UAM) for the masses. UAM means a safe and efficient system for vehicles to move passengers and cargo within a city. In order to reach UAM’s full market potential the vehicle will have to be autonomous. One of the primary challenges of autonomous flight is dealing with off-nominal events, both common and unforeseen; thus, intelligent contingency management (ICM) is one of the enabling technologies. In this context, the vehicle has to be aware of its internal state and external environment at all times, ascertain its capability and make decisions about mission completion or modification. All of these functions require data to model and assess the environment and then take actions based on these models. Necessarily, there is uncertainty associated with the data and the models generated from it. Since we are dealing with safety-critical systems, one of the main challenges of ICM is to generate sufficient data and to minimize its uncertainty to enable practical and safe decision making. We propose an overall architecture that incorporates deterministic and learning algorithms together to assess vehicle capabilities, project these into the future and make decisions on mission management level. A layered approach allows for mature parts and technologies to be integrated into early highly automated vehicles before the final state of autonomy is reached.

data-driven systems↗