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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 55 records · Page 3

Computer Model Calibration with Time Series Data Using Deep Learning and Quantile Regression

Computer models play a key role in many scientific and engineering problems. One major source of uncertainty in computer model experiments is input parameter uncertainty. Computer model calibration is a formal statistical procedure to infer input parameters by combining information from model runs and observational data. The existing standard calibration framework suffers from inferential issues when the model output and observational data are high-dimensional dependent data, such as large time series, due to the difficulty in building an emulator and the nonidentifiability between effects from input parameters and data-model discrepancy. To overcome these challenges, we, in this work, propose a new calibration framework based on a deep neural network (DNN) with long short-term memory layers that directly emulates the inverse relationship between the model output and input parameters. Adopting the “learning with noise” idea, we train our DNN model to filter out the effects from data-model discrepancy on input parameter inference. We also formulate a new way to construct interval predictions for DNN using quantile regression to quantify the uncertainty in input parameter estimates. Through a simulation study and real data application with the Weather Research and Forecasting Model Hydrological modeling system (WRF-Hydro), we show our approach can yield accurate point estimates and well-calibrated interval estimates for input parameters.

97 MATHEMATICS AND COMPUTING↗

Model-observation discrepancies in Arctic moisture intrusions: causes and pathways for improved simulation

Arctic moisture intrusions (MIs), narrow filaments of strong moisture transport, are key drivers of poleward moisture flux and Arctic weather extremes, yet their representation in climate models is poorly understood. Using a new Arctic MI detection algorithm, we document persistent biases across three CMIP generations (CMIP3–CMIP6): models overestimate MI occurrence over the Pacific sector and underestimate it over the Atlantic sector. These errors stem from misrepresented midlatitude westerly jets, with an equatorward North Atlantic jet associated with too few Atlantic MIs, and a poleward, weakened North Pacific jet linked to too many Pacific MIs. Experiments that correct sea surface temperature and sea ice concentration biases and increase atmospheric resolution improve jet structure and MI statistics, while a cloud-locking simulation indicates that better high-frequency cloud–radiation–circulation interactions can yield further gains. Our results clarify pathways to reducing long-standing MI and jet biases, providing guidance for improving simulations of Arctic and midlatitude climate.

54 ENVIRONMENTAL SCIENCES↗

Modeling Systematic Discrepancies in Nuclear-Data Measurements with Machine Learning

Nuclear data and their associated co-variances are constantly being reevaluated as techniques improve and as new experimental data, as well as nuclearmodel developments, emerge. A standard technique used to evaluate mean values in nuclear data, and their associated covariances, is the generalized linear least squares (GLLS) method. Aligning with recent efforts to incorporate measurement features into nuclear data evaluation, we augment GLLS by including a linear term which attempts to predict potential systematic discrepancies in experimental data as related to the measurement features. Due to the general nature of this augmentation, we are able to apply this evaluation to three key observables: neutroninduced fission cross sections, the average prompt neutron multiplicity, and the prompt-fission neutron spectrum of ²³⁹Pu.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Model metamers reveal divergent invariances between biological and artificial neural networks

Deep neural network models of sensory systems are often proposed to learn representational transformations with invariances like those in the brain. To reveal these invariances, we generated ‘model metamers’, stimuli whose activations within a model stage are matched to those of a natural stimulus. Metamers for state-of-the-art supervised and unsupervised neural network models of vision and audition were often completely unrecognizable to humans when generated from late model stages, suggesting differences between model and human invariances. Targeted model changes improved human recognizability of model metamers but did not eliminate the overall human–model discrepancy. The human recognizability of a model’s metamers was well predicted by their recognizability by other models, suggesting that models contain idiosyncratic invariances in addition to those required by the task. Metamer recognizability dissociated from both traditional brain-based benchmarks and adversarial vulnerability, revealing a distinct failure mode of existing sensory models and providing a complementary benchmark for model assessment.

59 BASIC BIOLOGICAL SCIENCES↗

Model Form Error Correction for a Black-Box Thermal Battery Heat Transfer Simulation

Thermal batteries are crucial for supplying power to high-consequence engineering applications such as rockets. Computational simulations have been developed to predict thermal battery behavior, but these simulations often suffer from modeling errors, including model form uncertainty. Addressing this uncertainty can be achieved by quantifying either the model discrepancy in the output or the model form error (MFE) in the governing equation. MFE is particularly valuable as it can be better extrapolated beyond observed outputs, which is essential for predictions involving changes in external system loading, system configuration and geometry, or output quantities. This paper employs a state estimation approach to estimate MFE using experimental data and then utilizes machine learning (ML) to model its relationship with state variables. A nonintrusive technique is used to estimate MFE in a black-box thermal battery heat transfer simulation. The trained machine learning model for MFE is then applied to correct simulation predictions under extrapolated initial conditions and battery configurations. In conclusion, the methodology's performance is evaluated using additional experimental data, demonstrating its effectiveness in improving prediction accuracy.

Batteries↗

Dynamic Bayesian Influenza Forecasting in the United States with Hierarchical Discrepancy (with Discussion)

Timely and accurate forecasts of seasonal influenza would assist public health decision-makers in planning intervention strategies, efficiently allocating resources, and possibly saving lives. For these reasons, influenza forecasts are consequential. Producing timely and accurate influenza forecasts, however, have proven challenging due to noisy and limited data, an incomplete understanding of the disease transmission process, and the mismatch between the disease transmission process and the data-generating process. In this paper, we introduce a dynamic Bayesian (DB) flu forecasting model that exploits model discrepancy through a hierarchical model. The DB model allows forecasts of partially observed flu seasons to borrow discrepancy information from previously observed flu seasons. We compare the DB model to all models that competed in the CDC’s 2015–2016 and 2016–2017 flu forecasting challenges. The DB model outperformed all models in both challenges, indicating the DB model is a leading influenza forecasting model.

60 APPLIED LIFE SCIENCES↗

Estimating Material Properties Under Extreme Conditions by Using Bayesian Model Calibration with Functional Outputs

Summary Dynamic material properties experiments provide access to the most extreme temperatures and pressures attainable in a laboratory setting; the data from these experiments are often used to improve our understanding of material models at these extreme conditions. We apply Bayesian model calibration to dynamic material property applications where the experimental output is a function: velocity over time. This framework can accommodate more uncertainties and facilitate analysis of new types of experiments relative to techniques traditionally used to analyse dynamic material experiments. However, implementation of Bayesian model calibration requires more sophisticated statistical techniques, because of the functional nature of the output as well as parameter and model discrepancy identifiability. We propose a novel Bayesian model calibration process to simplify and improve the estimation of the material property calibration parameters. Specifically, we propose scaling the likelihood function by an effective sample size rather than modelling the auto-correlation function to accommodate the functional output. Additionally, we propose sensitivity analyses by using the notion of 'modularization' to assess the effect of experiment-specific nuisance input parameters on estimates of the physical parameters. The Bayesian model calibration framework proposed is applied to dynamic compression of tantalum to extreme pressures, and we conclude that the procedure results in simple, fast and valid inferences on the material properties for tantalum.

36 MATERIALS SCIENCE↗

Comparison of the Gaussian Wind Farm Model with Historical Data of Three Offshore Wind Farms

A recent expert elicitation showed that model validation remains one of the largest barriers for commercial wind farm control deployment. The Gaussian-shaped wake deficit model has grown in popularity in wind farm field experiments, yet its validation for larger farms and throughout annual operation remains limited. This article addresses this scientific gap, providing a model comparison of the Gaussian wind farm model with historical data of three offshore wind farms. The energy ratio is used to quantify the model’s accuracy. We assume a fixed turbulence intensity of $I_∞$ = 6% and a standard deviation on the inflow wind direction of $σ_{wd}$ = 3° in our Gaussian model. First, we demonstrate the non-uniqueness issue of $I_∞$ and $σ_{wd}$, which display a waterbed effect when considering the energy ratios. Second, we show excellent agreement between the Gaussian model and historical data for most wind directions in the Offshore Windpark Egmond aan Zee (OWEZ) and Westermost Rough wind farms (36 and 35 wind turbines, respectively) and wind turbines on the outer edges of the Anholt wind farm (110 turbines). Turbines centrally positioned in the Anholt wind farm show larger model discrepancies, likely due to deep-array effects that are not captured in the model. A second source of discrepancy is hypothesized to be inflow heterogeneity. In future work, the Gaussian wind farm model will be adapted to address those weaknesses.

17 WIND ENERGY↗

Atmospheric oxidation in the presence of clouds during the Deep Convective Clouds and Chemistry (DC3) study

Deep convective clouds are critically important to the distribution of atmospheric constituents throughout the troposphere but are difficult environments to study. The Deep Convective Clouds and Chemistry (DC3) study in 2012 provided the environment, platforms, and instrumentation to test oxidation chemistry around deep convective clouds and their impacts downwind. Measurements on the NASA DC-8 aircraft included those of the radicals hydroxyl (OH) and hydroperoxyl (HO 2 ), OH reactivity, and more than 100 other chemical species and atmospheric properties. OH, HO 2 , and OH reactivity were compared to photochemical models, some with and some without simplified heterogeneous chemistry, to test the understanding of atmospheric oxidation as encoded in the model. In general, the agreement between the observed and modeled OH, HO 2 , and OH reactivity was within the combined uncertainties for the model without heterogeneous chemistry and the model including heterogeneous chemistry with small OH and HO 2 uptake consistent with laboratory studies. This agreement is generally independent of the altitude, ozone photolysis rate, nitric oxide and ozone abundances, modeled OH reactivity, and aerosol and ice surface area. For a sunrise to midday flight downwind of a nighttime mesoscale convective system, the observed ozone increase is consistent with the calculated ozone production rate. Even with some observed-to-modeled discrepancies, these results provide evidence that a current measurement-constrained photochemical model can simulate observed atmospheric oxidation processes to within combined uncertainties, even around convective clouds. For this DC3 study, reduction in the combined uncertainties would be needed to confidently unmask errors or omissions in the model chemical mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reinvestigation into Closure Predictions of Room D at the Waste Isolation Pilot Plant

Room D was an in-situ, isothermal, underground experiment conducted at theWaste Isolation Pilot Plant between 1984 and 1991. The room was carefully instrumented to measure the horizontal and vertical closure immediately upon excavation and for several years thereafter. Early finite element simulations of salt creep around Room D under predicted the vertical closure by 4.5×, causing investigators to explore a series of changes to the way Room D was modeled. Discrepancies between simulations and measurements were resolved through a series of adjustments to model parameters, which were openly acknowledged in published reports. Interest in Room D has been rekindled recently by the U.S./German Joint Project III and Project WEIMOS, which seek to improve the predictions of rock salt constitutive models. Joint Project participants calibrate their models solely against laboratory tests, and benchmark the models against underground experiments, such as room D. This report describes updating legacy Room D simulations to today’s computational standards by rectifying several numerical issues. Subsequently, the constitutive model used in previous modeling is recalibrated two different ways against a suite of new laboratory creep experiments on salt extracted from the repository horizon of the Waste Isolation Pilot Plant. Simulations with the new, laboratory-based, calibrations under predict Room D vertical closure by 3.1×. A list of potential improvements is discussed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Reinvestigation into Closure Predictions of Room D at the Waste Isolation Pilot Plant

Room D was an in-situ, isothermal, underground experiment conducted at the Waste Isolation Pilot Plant between 1984 and 1991. The room was carefully instrumented to measure the horizontal and vertical closure immediately upon excavation and for several years thereafter. Early finite element simulations of salt creep around Room D under-predicted the vertical closure by 4.5×, causing investigators to explore a series of changes to the way Room D was modeled. Discrepancies between simulations and measurements were resolved through a series of adjustments to model parameters, which were openly acknowledged in published reports. Interest in Room D has been rekindled recently by the U.S./German Joint Project III and Project WEIMOS, which seek to improve the predictions of rock salt constitutive models. Joint Project participants calibrate their models solely against laboratory tests, and benchmark the models against underground experiments, such as room D. This report describes updating legacy Room D simulations to today’s computational standards by rectifying several numerical issues. Subsequently, the constitutive model used in previous modeling is recalibrated two different ways against a suite of new laboratory creep experiments on salt extracted from the repository horizon of the Waste Isolation Pilot Plant. Simulations with the new, laboratory-based, calibrations under-predict Room D vertical closure by 3.1×. A list of potential improvements is discussed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

On the transient spatial localization model

Significant discrepancies relevant to helioseismology between experimental and theoretical photon absorption by plasmas remain unresolved. Interestingly, a new process called transient spatial localization (TSL), where the plasma perturbs the final states in photon ionization processes, ostensibly enhances cross-sections resolving the extant discrepancies. The TSL model, however, is shown to involve ad hoc formulas not derived from fundamental principles and systematic approximations. Additionally, a variant of the TSL model, which claimed to enhance electron collisional ionization, is inconsistent with the Schrodinger equation and fails to reproduce known results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Near-infrared spectroscopy of the Y0 WISEP J173835.52+273258.9 and the Y1 WISE J035000.32-565830.2: the importance of non-equilibrium chemistry

We present new near-infrared spectra, obtained at Gemini Observatory, for two Y dwarfs: WISE J035000.32−565830.2 (W0350) and WISEP J173835.52+273258.9 (W1738). A FLAMINGOS-2 R = 540 spectrum was obtained for W0350, covering 1.0<λ μm < 1.7, and a cross-dispersed Gemini near-infrared spectrograph R = 2800 spectrum was obtained for W1738, covering 0.993–1.087 μm, 1.191–1.305 μm, 1.589–1.631 μm, and 1.985–2.175 μm, in four orders. We also present revised YJH photometry for W1738, using new NIRI Y and J imaging, and a re-analysis of the previously published NIRI H-band images. We compare these data, together with previously published data for late-T and Y dwarfs, to cloud-free models of solar metallicity, calculated both in chemical equilibrium and with disequilibrium driven by vertical transport. We find that for the Y dwarfs, the non-equilibrium models reproduce the near-infrared data better than the equilibrium models. The remaining discrepancies suggest that fine-tuning the CH{sub 4}/CO and NH{sub 3}/N{sub 2} balance is needed. Improved trigonometric parallaxes would improve the analysis. Despite the uncertainties and discrepancies, the models reproduce the observed near-infrared spectra well. We find that for the Y0, W1738, T{sub eff}=425±25 K, and log g=4.0±0.25, and for the Y1, W0350, T{sub eff}=350±25 K, and log g=4.0±0.25. W1738 may be metal-rich. Based on evolutionary models, these temperatures and gravities correspond to a mass range for both Y dwarfs of 3–9 Jupiter masses, with W0350 being a cooler, slightly older, version of W1738; the age of W0350 is 0.3–3 Gyr, and the age of W1738 is 0.15–1 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗

New Measurements to Resolve Discrepancies in Evaluated Model Parameters of 181 Ta

To resolve discrepancies in evaluated cross sections among major nuclear data libraries, energy-differential neutron transmission and radiative capture yield of 181 Ta were measured from 0.15 to 100 keV using multiple sample thicknesses. The new measurements provide resolution such that the resolved resonance region (RRR) can be evaluated up to at least 2.5 keV and the unresolved resonance region can be evaluated up to at least 100 keV. The transmission and capture yield measurements were modeled using resonance parameters from three major libraries to assess the predictive capability of each. It was found that JENDL-5.0 performed best in the RRR. Because of the poor performance of the U.S. ENDF/B evaluation, it is recommended that ENDF/B be reevaluated for 181 Ta.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Bayesian uncertainty quantification of tristructural isotropic particle fuel silver release: Decomposing model inadequacy plus experimental noise and parametric uncertainties

Tristructural isotropic (TRISO) particle fuel is one of the most promising fuel concepts enabling high temperature and high burnup reactor operation. One dominant source of radioactivity released from the TRISO particles is silver (Ag), which is subject to a high release fraction and long decay life compared to other fission products. Previous modeling efforts using the fuel performance code BISON indicated nonnegligible uncertainties in modeling the diffusion process of fission products in TRISO compared to the Advanced Gas Reactor experiments. The overall uncertainties observed when modeling the fission product diffusion can result from uncertainties in model parameters, noisy experimental measurements, and deficiencies in the developed models. The three types of underlying uncertainties have not yet been properly quantified in open literature. Here, this paper presents the Bayesian uncertainty quantification (UQ) using massively parallelizable Markov chain Monte Carlo samplers. The uncertainties due to model parameters, model inadequacy, and experimental measurement noise are quantified, with the σ term used to represent the sum of the model inadequacy and measurement noise uncertainties. It is worth noting that this is the first time the σ term is inferred for nuclear fuel experiments, as compared to using prescribed values for uncertainty quantification in previous work. The parallelizable Markov chain Monte Carlo samplers efficiently infer the model parameters and the σ term, giving insight into physical parameters like diffusion coefficients and the combined model discrepancy and measurement noise. A subsequent forward uncertainty quantification (UQ) is also performed based on the calibration results to generate more accurate predictions of the Ag release. The model inadequacy plus experimental noise is the most dominant source of uncertainty compared to the parametric uncertainty. All the UQ analyses presented in this work are based on the second series of the irradiation experiments in the Advanced Gas Reactor program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A Comprehensive Chemistry Evaluation and Diagnostics Package for E3SM – ChemDyg Version 1.1.0

The Chemistry Evaluation and Diagnostics Package (ChemDyg) is an open-source tool designed for the Energy Exascale Earth System Model (E3SM) developed by the U.S. Department of Energy. ChemDyg facilitates routine evaluation, tailored development, and in-depth analysis of atmospheric chemistry through its modular architecture, allowing users to compare model outputs with observational data. Version 1.1.0 introduces a robust set of diagnostic capabilities, including climatology, time evolution of key tracers, diurnal and annual cycle analyses, and extensive budget diagnostics. These features help identify model discrepancies and enhance the representation of atmospheric chemistry in E3SM. Each self-contained diagnostic set includes dedicated scripts and documentation for ease of use. The interactive HTML output improves data accessibility, accelerating chemistry model development. Additionally, ChemDyg's flexible framework allows for customization, enabling users to create unique diagnostic sets for specific scientific contributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗