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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 199 records · Page 11

Physics consistent machine learning framework for inverse modeling with applications to ICF capsule implosions

In high energy density physics (HEDP) and inertial confinement fusion (ICF), predictive modeling is complicated by uncertainty in parameters that characterize various aspects of the modeled system, such as those characterizing material properties, equation of state (EOS), opacities, and initial conditions. Typically, however, these parameters are not directly observable. What is observed instead is a time sequence of radiographic projections using X-rays. In this work, we define a set of sparse hydrodynamic features derived from the outgoing shock profile and outer material edge, which can be obtained from radiographic measurements, to directly infer such parameters. Our machine learning (ML)-based methodology involves a pipeline of two architectures, a radiograph-to-features network (R2FNet) and a features-to-parameters network (F2PNet), that are trained independently and later combined to approximate a posterior distribution for the parameters from radiographs. We show that the machine learning architectures are able to accurately infer initial conditions and EOS parameters, and that the estimated parameters can be used in a hydrodynamics code to obtain density fields, shocks, and material interfaces that satisfy thermodynamic and hydrodynamic consistency. Finally, we demonstrate that features resulting from an unknown EOS model can be successfully mapped onto parameters of a chosen analytical EOS model, implying that network predictions are learning physics, with a degree of invariance to the underlying choice of EOS model. To the best of our knowledge, our framework is the first demonstration of recovering both thermodynamic and hydrodynamic consistent density fields from noisy radiographs.

97 MATHEMATICS AND COMPUTING↗

Characterization of uncertainties in electron-argon collision cross sections

Abstract The predictive capability of a plasma discharge model depends on accurate representations of electron-impact collision cross sections, which determine the corresponding reaction rates and electron transport properties. The values of cross sections can be known only approximately either through experiments or simulations and are thus subject to uncertainties. Quantifying the uncertainties in plasma simulations allows us to assess the reliability of simulations and to provide a basis for interpreting discrepancies between simulations and experiments. For such uncertainty quantification of plasma simulations, it is essential to quantify the uncertainties of the underlying cross sections. Although much effort has been committed to calibrate the cross section values, their uncertainties are not well investigated. We characterize uncertainties in electron-argon atom collision cross sections using a Bayesian framework. Six collision processes—elastic momentum transfer, ionization, and four excitations—are characterized with semi-empirical models, which effectively capture the features important to the macroscopic properties of the plasma. A probability model for the uncertain parameters of these semi-empirical models is developed. Specifically, a Gaussian-process likelihood model is proposed to capture discrepancies among data sets, as well as the model-form inadequacies of the semi-empirical models. Two other likelihood models are compared with the proposed Gaussian-process model, to illustrate the importance of the choice of the likelihood model. The cross section models are calibrated using the electron-beam experiments and ab-inito quantum simulations. The resulting calibrated uncertainties capture well the scattering among the data sets. The calibrated cross section models are further validated against swarm-parameter experiments and zero-dimensional Boltzmann equation simulations of widely used cross section datasets.

Chung, Seung Whan (ORCID:0000000302501549)↗

How AI Predicts the Untrained and Unseen

Focus Area: Model predictability improvements (Primary); Data optimization (secondary); Data complexity insights (secondary). The Scientific Challenge: If we believe that a future under extreme conditions will look very differently from today, we can likely agree that ML/AI models trained on past and present datasets will not be adequate to make reliable predictions into the future. This is true for water cycling, as well as biogeochemistry and other Earth system components and behaviors. Additionally, ML/AI models are inherently non-physical. Despite the flourishing success of ML/AI in many applications, such as computer vision, natural language process, and gaming, even the most sophisticated AI models don’t understand the very basic physical laws. Therefore, a natural question is: Can we trust ML/AI based predictions of Earth system behaviors that are fundamentally driven by physical laws? So, are physics models with meticulous process representation a better choice? Not exactly. Physical models, when firmly rooted in first principles, work great at predicting behaviors of systems with a well-defined set of boundary conditions and variables. However, as a complex system, the number of parameters and the degree of complexity and dynamics in processes, coupling, and scale dependent emergent behaviors make the Earth system behaviors very challenging to predict with physical models composed of deterministic laws. In addition, due to the lack of fundamental understandings, physical models often implement empirical correlations derived from observations with biases from locality of data generation. Because correlation is not necessarily causation or comply with first principles, scaling of model predictions beyond locality is often invalid. Beyond the limitation of models, physics or AI, our knowledge of the Earth system is limited by the lack of observational technologies and resources. Insufficient data density, dimensionality and diversity only offer a sliced (or projected) view of the Earth system, e.g. Plato’s Cave analogy, limiting our capability to better understand and represent fundamental processes in models.

54 ENVIRONMENTAL SCIENCES↗

Ocean Surface Flux Algorithm Effects on Earth System Model Energy and Water Cycles

Earth system models parameterize ocean surface fluxes of heat, moisture, and momentum with empirical bulk flux algorithms, which introduce biases and uncertainties into simulations. We investigate the atmosphere and ocean model sensitivity to algorithm choice in the Energy Exascale Earth System Model (E3SM). Flux differences between algorithms are larger in atmosphere simulations (where wind speeds can vary) than ocean simulations (where wind speeds are fixed by forcing data). Surface flux changes lead to global scale changes in the energy and water cycles, notably including ocean heat uptake and global mean precipitation rates. Compared to the control algorithm, both COARE and University of Arizona (UA) algorithms reduce global mean precipitation and top of atmosphere radiative biases. Further, UA may slightly reduce biases in ocean meridional heat transport. We speculate that changes seen here, especially in the ocean, could be even larger in coupled simulations.

54 ENVIRONMENTAL SCIENCES↗

Comparison of Radiation Models for a Turbulent Piloted Methane/Air Jet Flame: A Frozen-Field Study

Numerical modeling of radiative transfer in nongray reacting media is a challenging problem in computational science and engineering. The choice of radiation models is important for accurate and efficient high-fidelity combustion simulations. Different applications usually involve different degrees of complexity, so there is yet no consensus in the community. In this paper, the performance of different radiative transfer equation (RTE) solvers and spectral models for a turbulent piloted methane/air jet flame are studied. The flame is scaled from the Sandia Flame D with a Reynolds number of 22,400. Three classes of RTE solvers, namely the discrete ordinates method, spherical harmonics method, and Monte Carlo method, are examined. The spectral models include the Planck-mean model, the full-spectrum k-distribution (FSK) method, and the line-by-line (LBL) calculation. The performances of different radiation models in terms of accuracy and computational cost are benchmarked. The results have shown that both RTE solvers and spectral models are critical in the prediction of radiative heat source terms for this jet flame. The trade-offs between the accuracy, the computational cost, and the implementation difficulty are discussed in detail. The results can be used as a reference for radiation model selection in combustor simulations.

David, Chloe↗

Interpreting internal consistency of DES measurements

ABSTRACT Bayesian evidence ratios are widely used to quantify the statistical consistency between different experiments. However, since the evidence ratio is prior dependent, the precise translation between its value and the degree of concordance/discordance requires additional information. The most commonly adopted metric, the Jeffreys scale, can falsely suggest agreement between data sets when priors are chosen to be sufficiently wide. This work examines evidence ratios in a DES-Y1 simulated analysis, focusing on the internal consistency between weak lensing and galaxy clustering. We study two scenarios using simulated data in controlled experiments. First, we calibrate the expected evidence ratio distribution given noise realizations around the best-fitting DES-Y1 ΛCDM cosmology. Secondly, we show the behaviour of evidence ratios for noiseless fiducial data vectors simulated using a modified gravity model, which generates internal tension in the LCDM analysis. We find that the evidence ratio of noise realizations generated at all confidence levels was biased towards agreement and show, with a modified gravity model, that the choice of prior could conceal the discrepancies between weak lensing and galaxy clustering induced by prior effects in unlike cosmological models, concluding that the evidence ratio in a DES-Y1 study is, indeed, biased towards agreement. Boundary effects can also influence conclusions about the inconsistency induced by modified gravity, even in a noiseless data vector simulation.

79 ASTRONOMY AND ASTROPHYSICS↗

Air Passengers' Joint Decisions about Ground Access and Parking

With increasing air travel demand, it is important for airports to evaluate infrastructure investment and demand management solutions to curb traffic congestion and minimize landside energy consumption. Understanding the decisions and choices air passengers make about their ground access modes is important for both developing infrastructure planning strategies and assessing the impacts of emerging modes on airport revenues, particularly from parking. But parking choice is often overlooked in the modeling of airport ground access choices. To address this gap, NREL's Athena team developed a nested multinomial logit regression model based on a passenger survey conducted at Dallas Fort Worth International Airport in 2015. This fact sheet is an overview of the approach and its impact.

47 OTHER INSTRUMENTATION↗

PaleoSTeHM v1.0: a modern, scalable spatiotemporal hierarchical modeling framework for paleo-environmental data

Abstract. Geological records of past environmental change provide crucial insights into long-term climate variability, trends, non-stationarity, and nonlinear feedback mechanisms. However, reconstructing spatiotemporal fields from these records is statistically challenging due to their sparse, indirect, and noisy nature. Here, we present PaleoSTeHM, a scalable and modern framework for spatiotemporal hierarchical modeling of paleo-environmental data. This framework enables the implementation of flexible statistical models that rigorously quantify spatial and temporal variability from geological data while clearly distinguishing measurement and inferential uncertainty from process variability. We illustrate its application by reconstructing temporal and spatiotemporal paleo-sea-level changes across multiple locations. Using various modeling and analysis choices, PaleoSTeHM demonstrates the impact of different methods on inference results and computational efficiency. Our results highlight the critical role of model selection in addressing specific paleo-environmental questions, showcasing the PaleoSTeHM framework's potential to enhance the robustness and transparency of paleo-environmental reconstructions.

58 GEOSCIENCES↗

Updated sustainability status of cadmium telluride thin‐film photovoltaic systems and projections

This paper provides a comprehensive assessment of the up-to-date life-cycle sustainability status of cadmium-telluride based photovoltaic (PV) systems. Current production modules (Series 6 and Series 7) are analyzed in terms of their energy performance and environmental footprint and compared with the older series 4 module production and current single-crystalline Silicon (sc-Si) module production. For fixed-tilt systems with Series 6 modules operating under average US irradiation of 1800 kWh/m 2 /year, the global warming potential (GWP) is reduced from 16 g CO 2eq /kWh in Series 4 systems to 10 CO 2 eq /kWh in Series 6 systems. For operation in US-SW irradiation of 2300 kWh/m 2 /year, the GWP is reduced from 11 to 8 CO 2eq /kWh and for 1-axis tracking systems operating in Phoenix, Arizona, with point-of array irradiation of 3051 kWh/m 2 /year the GWP is reduced to 6.5 CO 2eq /kWh. Similar reductions have happened in all environmental indicators. Energy payback times (EPBT) of currently installed systems range from 0.6 years for fixed–tilt ground–mounted installations at average US irradiation at latitude tilt installations to 0.3 years for one-axis trackers at high US-SW irradiation, considering average fossil-fuel dominated electricity grids with fuel to electricity conversion efficiency of 0.3. The resulting energy return on energy investment (EROI) also depends on the conversion efficiency of the electricity grid and on the operation life expectance. For a 30-year operational life and grid conversion efficiency of 0.3, EROI ranges from 50 (at US average irradiation) to 70 for US-SW irradiation. The EROI declines with increased grid conversion efficiency; for CdTe PV operating in south California with grid conversion efficiency of 49%, the EROI is about 50 and is projected to fall to 30 when the state's 2030 target of 80% renewable energy penetration materializes. Material alternatives that show a potential of further reductions in degradation rates and materials for enhanced encapsulation that would enable longer operation lives have also been investigated. A degradation rate of 0.3%/year, which has been verified by accelerated testing, is assumed in 30-year scenarios; this is projected to be reduced to 0.2%/year in the near-term and potentially to 0.1%/year in the longer term. With such low degradation rates and enhanced edge-sealing, modules can last 40- to 50-years. Consequently, all impact indicators will be proportionally reduced while EROI will increase. This detailed LCA was conducted according to ISO standards and IEA PVPS Task 12 guidelines. Furthermore, the study revealed that the choices of system models, methods and temporal system boundaries can significantly impact the results and points out to the need to include assumptions regarding these choices in the “transparency in reporting” requirements listed in the IEA PVPS Task 12 Guidelines.

14 SOLAR ENERGY↗

Modeling strategy for progressive failure prediction in lithium-ion batteries under mechanical abuse

The prediction for the internal failure of lithium-ion batteries (LIBs) under external mechanical abuse loading remains a challenge for safe design. This paper systematically studies the modeling approach for progressive failure simulation and short-circuit prediction. Hemispherical indentation experiments are conducted on a battery specimen containing 5 representative sandwich (RS) layers to examine the deformation and progressive failure behavior of battery components. Three different models, viz, a high-fidelity detailed model, an intermediate homogenized model and a fully homogenized model, are developed and employed to simulate the progressive failure in a multi-layer battery specimen. The simulation results obtained using the three models all correlate well with experimental phenomena, capturing the overall stress-strain response and ultimate failure of the battery structure. The numerical results can help us understand the failure behavior and the mechanism for mechanical abuse-induced short circuit in LIBs. The feasibility of the three models for use in progressive failure prediction is compared by analyzing the capability of the models in predicting the critical failure events, the computational efficiency of the models, and the feasibility to implement coupled mechanical-electrochemical-thermal simulations. The results of this work provide useful insights on practical choices for the modeling strategy and safety design of LIBs under mechanical abuse conditions.

25 ENERGY STORAGE↗

Coupled Multiphysics Modeling of Lithium-Ion Batteries for Automotive Crashworthiness Applications

Considerable advances have been made in battery safety models, but achieving predictive accuracy across a wide range of conditions continues to be challenging. Interactions between dynamically evolving mechanical, electrical, and thermal state variables make model prediction difficult during mechanical abuse scenarios. In this study, we develop a physics-based modeling approach that allows for choosing between different mechanical and electrochemical models depending on the required level of analysis. We demonstrate the use of this approach to connect cell-level abuse response to electrode-level and particle-level transport phenomena. A pseudo-two-dimensional model and simplified single-particle models are calibrated to electrical-thermal cycling data and applied to mechanically induced short-circuit scenarios to understand how the choice of electrochemical model affects the model prediction under abuse scenarios. These models are implemented using user-defined subroutines on ls-dyna finite element software and can be coupled with existing automotive crash safety models.

analysis and design of components↗

Platform Agnostic Streaming Data Application Performance Models

The mapping of computational needs onto execution resources is, by and large, a manual task, and users are frequently guided simply by intuition and past experiences. We present a queueing theory based performance model for streaming data applications that takes steps towards a better understanding of resource mapping decisions, thereby assisting application developers to make good mapping choices. The performance model (and associated cost model) are agnostic to the specific properties of the compute resource and application, simply characterizing them by their achievable data throughput. We illustrate the model with a pair of applications, one chosen from the field of computational biology and the second is a classic machine learning problem.

Faber, Clayton↗

Dark Energy Survey Year 3 Results: Constraints on cosmological parameters and galaxy bias models from galaxy clustering and galaxy-galaxy lensing using the redMaGiC sample

We constrain cosmological parameters and galaxy-bias parameters using the combination of galaxy clustering and galaxy-galaxy lensing measurements from the Dark Energy Survey Year-3 data. We describe our modeling framework and choice of scales analyzed, validating their robustness to theoretical uncertainties in small-scale clustering by analyzing simulated data. Using a linear galaxy bias model and redMaGiC galaxy sample, we obtain constraints on the matter content of the universe to be $\Omega_{\rm m} = 0.325^{+0.033}_{-0.034}$. We also implement a non-linear galaxy bias model to probe smaller scales that includes parameterizations based on hybrid perturbation theory, and find that it leads to a 17% gain in cosmological constraining power. Using the redMaGiC galaxy sample as foreground lens galaxies, we find the galaxy clustering and galaxy-galaxy lensing measurements to exhibit significant signals akin to decorrelation between galaxies and mass on large scales, which is not expected in any current models. This likely systematic measurement error biases our constraints on galaxy bias and the $S_8$ parameter. We find that a scale-, redshift- and sky-area-independent phenomenological decorrelation parameter can effectively capture this inconsistency between the galaxy clustering and galaxy-galaxy lensing. We perform robustness tests of our methodology pipeline and demonstrate stability of the constraints to changes in the theory model. After accounting for this decorrelation, we infer the constraints on the mean host halo mass of the redMaGiC galaxies from the large-scale bias constraints, finding the galaxies occupy halos of mass approximately $1.5 \times 10^{13} M_{\odot}/h$.

79 ASTRONOMY AND ASTROPHYSICS↗

Calculating and Characterizing the Charge Distributions in Solids

Accurate estimation of the partial atomic charges on metal centers is useful for understanding electronic and catalytic properties of materials. However, different methods of calculating these charges may give quite different results; this issue has been more widely studied for molecules than for solids. Here we study the charges on the metal centers of a test set of 18 solids containing transition metals by using density functional theory with several density functionals (PBE, PBE+U, TPSS, revTPSS, HLE17, revM06-L, B3LYP, B3LYP*, and other exchange-modified B3LYP functionals) and four charge models (Bader, Hirshfeld, CM5, and DDEC6). The test set contains 12 systems with nonmagnetic metal centers (eight metal oxides (MO 2 ), two metal sulfides (MS 2 ), and two metal selenides (MSe 2 )) and six ferromagnetic transition metal complexes. Our study shows that, among the four types of charges, Bader charges are the highest and Hirshfeld charges are the lowest for all the systems, regardless of the functional being used. The CM5 charges are bigger than DDEC6 charges for MX 2 with M = Ti or Mo and X = S or Se, but for the other 14 cases they are lower. We found that the most of the systems are sensitive to the Hubbard U parameters in PBE+U and to the percentage X of Hartree–Fock exchange in exchange-modified B3LYP; as we increase U or X, the charges on the metal atoms in MX 2 increase steadily. Testing different density functionals shows charges calculated with higher Hubbard U parameters in PBE+U are comparable to B3LYP (with 20% Hartree–Fock exchange). Among four meta-GGA functionals studied, the charges with HLE17 have the closest agreement with B3LYP. In conclusion, the variation of charges with choice of charge model is greater than the variation with choice of density functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dark Energy Survey year 3 results: Constraints on cosmological parameters and galaxy-bias models from galaxy clustering and galaxy-galaxy lensing using the redMaGiC sample

We constrain cosmological parameters and galaxy-bias parameters using the combination of galaxy clustering and galaxy-galaxy lensing measurements from the Dark Energy Survey (DES) year-3 data. We describe our modeling framework and choice of scales analyzed, validating their robustness to theoretical uncertainties in small-scale clustering by analyzing simulated data. Using a linear galaxy-bias model and redMaGiC galaxy sample, we obtain 10% constraints on the matter density of the Universe. Here, we also implement a nonlinear galaxy-bias model to probe smaller scales that includes parametrization based on hybrid perturbation theory and find that it leads to a 17% gain in cosmological constraining power. We perform robustness tests of our methodology pipeline and demonstrate stability of the constraints to changes in the theory model. Using the redMaGiC galaxy sample as foreground lens galaxies and adopting the best-fitting cosmological parameters from DES year-1 data, we find the galaxy clustering and galaxy-galaxy lensing measurements to exhibit significant signals akin to decorrelation between galaxies and mass on large scales, which is not expected in any current models. This likely systematic measurement error biases our constraints on galaxy bias and the S 8 parameter. We find that a scale-, redshift- and sky-area-independent phenomenological decorrelation parameter can effectively capture this inconsistency between the galaxy clustering and galaxy-galaxy lensing. We trace the source of this correlation to a color-dependent photometric issue and minimize its impact on our result by changing the selection criteria of redMaGiC galaxies. Using this new sample, our constraints on the S 8 parameter are consistent with previous studies and we find a small shift in the Ω m constraints compared to the fiducial redMaGiC sample. We infer the constraints on the mean host-halo mass of the redMaGiC galaxies in this new sample from the large-scale bias constraints, finding the galaxies occupy halos of mass approximately 1.6 × 10 13 M ⊙ /h.

79 ASTRONOMY AND ASTROPHYSICS↗

Explainable machine learning to quantify the value of proximal remote sensing in latent energy flux estimation

Proximal remote sensing has the potential to provide critical information on vegetation biophysical factors that can predict land-atmosphere exchange of water and energy. Latent energy (LE) flux is traditionally estimated using process-based models which rely on vegetation parameters that change during the growing season. Data-driven models have the potential to address these issues by offering flexible predictor selection and more efficient utilization of the information in predictor sets. These models require careful choice of predictors to avoid redundancy and allow robust cross-validation. In this study we present a systematic and comprehensive evaluation of machine learning (ML) models to assess the capability of meteorological and proximal sensing data for predicting LE at a half-hourly temporal resolution across multiple growing seasons for an agricultural system. The results presented here demonstrate that a model using four environmental predictors in combination with two proximal sensing variables can capture 88 % of the variability in LE. ML models using only three predictors (one meteorological and two proximal remote sensing) captured 81 % of LE variability, offering the best trade-off between performance and complexity. An ML model utilizing only two predictors, one proximal remote sensing variable and downwelling radiation, captured 77 % of LE variability. These results demonstrate the power of proximal remote sensing and meteorological observations to estimate land-atmosphere water vapor exchange, providing a solution where more direct methods such as eddy covariance are not available and for evaluations of agronomic management and genotypic variations.

60 APPLIED LIFE SCIENCES↗

Reweighting Monte Carlo predictions and automated fragmentation variations in Pythia 8

This work reports on a method for uncertainty estimation in simulated collider-event predictions. The method is based on a Monte Carlo-veto algorithm, and extends previous work on uncertainty estimates in parton showers by including uncertainty estimates for the Lund string-fragmentation model. This method is advantageous from the perspective of simulation costs: a single ensemble of generated events can be reinterpreted as though it was obtained using a different set of input parameters, where each event now is accompanied with a corresponding weight. This allows for a robust exploration of the uncertainties arising from the choice of input model parameters, without the need to rerun full simulation pipelines for each input parameter choice. Such explorations are important when determining the sensitivities of precision physics measurements. Accompanying code is available at https://gitlab.com/uchep/mlhad-weights-validation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Incorporating Wind Turbine Choice in High-Resolution Geospatial Supply Curve and Capacity Expansion Models

To achieve national decarbonization goals, U.S. annual deployment of wind energy will need to increase by at least fivefold compared to the recent past. Modeling and analysis frameworks can help inform where and how wind energy deployment might occur and thereby help enable the achievement of decarbonization goals. However, most prior wind energy modeling and analysis studies rely on generalized representations of wind energy technologies. Since wind energy technology advancements are expected to increase the competitiveness of wind energy, it is important to incorporate more detailed representations of turbine technology into wind energy modeling. Here we present a new method that incorporates wind turbine choice into the technology representation of land-based wind energy in long-term planning models. Our method integrates three previously published modeling and analysis capabilities: 1) bottom-up cost modeling to estimate future technology costs, 2) geospatial modeling to represent siting decisions, and 3) power sector modeling to evaluate potential deployment. We refer to this approach as a "customized turbine choice" methodology because it creates a composite turbine scenario by choosing from multiple wind turbine technologies—using site-specific optimized turbine layout and selecting the least-cost technology at each location. We demonstrate the capabilities of this new modeling pipeline by examining how the selection of four different wind turbine configurations might evolve from 2021 through 2040. Our results show that using our customized turbine choice methodology could lead to higher estimates for wind future deployment, which indicates that more simplified modeling might underestimate the role that wind energy could play in meeting decarbonization goals. Future research is needed to further explore the implications of turbine choice and to better inform technology researchers, original equipment manufacturers, and other wind industry stakeholders about the market potential of different wind turbine technologies.

17 WIND ENERGY↗