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DOE OSTI2024

Nanosecond Transient Validation of Surge Arrester Models to Predict Electromagnetic Pulse Response

The impact of high-altitude electromagnetic pulse events on the electric grid is not fully understood, and validated modeling of mitigations, such as lightning surge arresters (LSAs) is necessary to predict the propagation of very fast transients on the grid. Experimental validation of high frequency models for surge arresters is an active area of research. Further, this article serves to experimentally validate a previously defined ZnO LSA model using four metal-oxide varistor pucks and nanosecond scale pulses to measure voltage and current responses. The SPICE circuit models of the pucks showed good predictability when compared to the measured arrester response when accounting for a testbed inductance of approximately 100 nH. Additionally, the comparatively high capacitance of low-profile arresters show a favorable response to high-speed transients that indicates the potential for effective electromagnetic pulse mitigation with future materials design.

42 ENGINEERING↗

DOE OSTI2019

A closure model for predicting crack growth under creep-fatigue loading

A strip-yield model was formulated here to simulate creep-fatigue crack growth and to quantify the influence of hold time on plasticity-induced crack closure during creep-fatigue crack growth. Creep-fatigue experiments have shown that longer creep hold times result in faster crack growth rates in subsequent fatigue cycles. This model advances the idea that a decrease of plasticity-induced crack closure is experienced by the crack during fatigue loading when a longer hold time is applied each creep-fatigue cycle. Consequently, the crack tip experiences an increase in the effective stress intensity factor range causing faster growth rate during the fatigue loading. The weight function method was used to compute stress intensity factors and surface displacements for cracks embedded in a material experiencing elastic, plastic and creep deformations at elevated temperatures. It is shown that the longer the hold time, the larger the creep deformation and crack opening displacements in the near crack-tip region. In turn, this leads to a decrease in the crack-tip opening stress/load and faster crack growth rates during the subsequent fatigue cycle. The model was used to perform simulations of creep-fatigue crack growth at elevated temperatures in a nickel-base superalloy and AISI 316 austenitic steel.

42 ENGINEERING↗

NASA NTRS1986

Major flattening of the distant geomagnetic tail

The development of a magnetotail cross section model is examined. The characteristics of the model are described. The flux content and magnetic field component are evaluated. The model predictions for the magnetotail are compared with observations. The model predicts insignificant flattening in the near-earth magnetotail, and sizable flattening in the deep and the distant magnetotail caused by the anisotropic magnetic pressure of magnetosheath field lines. Correlation between the model and observations for the distant magnetotail, magnetopause occurrence, and the magnetopause attitude is observed.

Sibeck, D. G.↗

NASA NTRS1992

A comparative study of two codes with an improved two-equation turbulence model for predicting jet plumes

Compressible jet plumes were studied using a two-equation turbulence model. A space marching procedure based on an upwind numerical scheme was used to solve the governing equations and turbulence transport equations. The computed results indicate that extending the space marching procedure for solving supersonic/subsonic mixing problems can be stable, efficient and accurate. Moreover, a newly developed correction for compressible dissipation has been verified in fully expanded and underexpanded jet plumes. For a sonic jet plume, no improvement in results over the standard two-equation model was seen. However for a supersonic jet plume, the correction due to compressible dissipation successfully predicted the reduced spreading rate of the jet compared to the sonic case. The computed results were generally in good agreement with the experimental data.

Balakrishnan, L.↗

DOE OSTI2023

Verification Testing of OLI Systems Mixed Solvent Electrolyte Model for the Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 ) System to High Ionic Strength at 25°C

This technical report summarizes model verification results and summary statistics for 41 evaporite mineral solubility cases evaluated by Savannah River National Laboratory using OLI Systems’ aqueous electrolyte thermodynamic modeling software. The 41 verification cases containing a total of 60 solubility curves comprise mineral solubility data from low to high ionic strength at 25°C for the eight-component system Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 O as reported by Harvie et al. (1984). Thermodynamic calculations were executed using OLI Systems’ Stream Analyzer computation module within the OLI Studio software platform (Ver. 11.0, Rev. 11.0.1.9). The Mixed Solvent Electrolyte (MSE) thermodynamic framework was chosen for this investigation because of its superiority in modeling high ionic-strength inorganic salt solutions and actinide redox chemistry and solubility, both of which are relevant to the geological repository conditions at the Waste Isolation Pilot Plant in Carlsbad, New Mexico. Mineral solubility data in various inorganic salt solutions were digitized and extracted from figures generated by Harvie et al. (1984). For each of the 60 solubility curves, a case-specific chemistry model and input file were generated in OLI Studio using OLI Stream Analyzer and the MSE (H 3 O + ion) public databank provided by OLI Systems. Model simulation results were exported to Microsoft Excel to calculate summary statistics and to generate graphs comparing the OLI model predictions to the solubility data. Summary statistics include residuals (model – data) and concordance (accuracy × precision, where precision is indicated by the Pearson correlation coefficient and accuracy accounts for bias and scale differential). Private databanks were not developed, and activity coefficient model regressions were not performed to improve OLI model fits to the data. Of the 41 model verification plots, 83% have a mean of the percent residuals less than or equal to 25%. Similarly, 75% display a concordance greater than or equal to 0.75. Only seven of the 41 verification plots fail to show good agreement between the model and data. Of these seven, three are relevant to the WIPP repository because they involve the Mg-OH-Cl-SO 4 -CO 3 aqueous system. The remaining four address salt solubilities at the pH extremes (strong acid and strong base). It should be noted that in two of the three Mg-OH-Cl-SO 4 -CO 3 system cases, the regressed Harvie et al. (1984) solubility curve also deviated from the data. Lack of agreement between the OLI model-predicted solubility curves and the data is attributable to one or more of the following: specific solid species are not included in the OLI MSE databank; there is significant variation among the different solubility datasets chosen by Harvie et al. (1984); the OLI MSE model’s thermodynamic parameters were determined using different solubility datasets; and the activity coefficient parameters for certain relevant ion-ion and ion-molecule pairs have not been optimized via data regression. Two recommendations for future work are to (1) evaluate solubility data for the Mg-OH-Cl-SO 4 -CO 3 system at high ionic strength and, if necessary, develop a private OLI MSE database that includes missing species and, where necessary, regressed standard state properties and interaction parameters; (2) perform similar verification testing of the OLI model for actinide solubility data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2022

Measurement of Surface Deformation Related to the December 2018 Mt. Etna Eruption Using Time-Series Interferometry and Magma Modeling for Hazard Zone Mapping

Mount Etna has erupted several times since it was first formed. Recently, Mount Etna began erupting again over 24–27 December 2018. Because it erupts frequently, Mount Etna should be observed on a frequent basis. From June 2018 to October 2019, 34 and 56 interferometric synthetic aperture radar (InSAR) images were acquired from the ascending and descending tracks of the Sentinel-1 satellite, respectively. We employed the Stanford Method for Persistent Scatterers (StaMPS) and a refined small baseline subset (SBAS) InSAR method to produce a surface deformation time-series map. In the time-series analysis, the phase signal remained unaltered with time. The Okada model was then applied to the result to generate a modeled interferogram, and the Q-LavHA program was run to generate a lava flow prediction model. A direct comparison of the results showed that Persistent Scatterers Interferometry (PSI)-StaMPS and the refined SBAS technique were comparable in terms of the displacement pattern, with slightly different velocity values obtained for individual points. In particular, a velocity range of −25 to 21 cm/yr was obtained from PSI-StaMPS, whereas a range of −30 to 25 cm/yr was obtained from the refined SBAS method. Upon computation of the vertical and east-west displacement components based on ascending and descending track data using both methods, deformation velocities of 51.5 and 52.5 cm/yr in the westerly direction on the western flank of Mount Etna were obtained from PSI-StaMPS and the refined SBAS method, respectively, whereas on the eastern flank, deformation toward the east was estimated to occur at a velocity of 50.1 or 54.2 cm/yr, respectively. PSIStaMPS estimated a vertical deformation velocity of −5.3 to 18.3 cm/yr, whereas the refined SBAS method produced a velocity range of approximately −7 to 19 cm/yr. The interferogram obtained via Okada modeling showed two fault sources in the 2018 Mount Etna eruption and a total volume change of approximately 12.39 × 10 6 m 3 . From the modeling results, a lava flow prediction model was generated using the Q-LavHA program. The approaches described in this study can be used by government officials, authorities, and other decision-makers to monitor and assess the risk of volcanic activity in the region.

Suci Ramayanti↗

DOE OSTI2020

Calibration and modification of the constitutive model for the mechanical response of P91

The objective of this first milestone was to calibrate and if necessary, modify a constitutive model predicting the primary and secondary creep response of P91. The overall path to be followed consists of first calibrating this constitutive model against experimental data available from the literature (this milestone). In parallel, data acquired by indentation tests will be used to calibrate the model (this involves transforming the indentation data into equivalent uniaxial tests). An overall comparison of model parameters will allow assessing to what extent these rapid tests can be used to calibrate models predicting the overall mechanical response of the bulk. Given that COVID naturally hindered the gathering of new experimental data, the choice was made to ensure that LANL would have sufficient funds in year two to perform the bulk of the new calibration work. The following report details (i) how and which of the bulk experimental data was selected, (ii) constitutive model formulation, (iii) predictions of the constitutive model: effects of imposed stress, temperature and precipitate content, (iv) future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2007

Influence of the Convection Electric Field Models on Predicted Plasmapause Positions During Magnetic Storms

In the present work, we determine how three well documented models of the magnetospheric electric field, and two different mechanisms proposed for the formation of the plasmapause influence the radial distance, the shape and the evolution of the plasmapause during the geomagnetic storms of 28 October 2001 and of 17 April 2002. The convection electric field models considered are: Mcllwain's E51) electric field model, Volland-Stern's model and Weimer's statistical model compiled from low-Earth orbit satellite data. The mechanisms for the formation of the plasmapause to be tested are: (i) the MHD theory where the plasmapause should correspond to the last-closed- equipotential (LCE) or last-closed-streamline (LCS), if the E-field distribution is stationary or time-dependent respectively; (ii) the interchange mechanism where the plasmapause corresponds to streamlines tangent to a Zero-Parallel-Force surface where the field-aligned plasma distribution becomes convectively unstable during enhancements of the E-field intensity in the nightside local time sector. The results of the different time dependent simulations are compared with concomitant EUV observations when available. The plasmatails or plumes observed after both selected geomagnetic storms are predicted in all simulations and for all E-field models. However, their shapes are quite different depending on the E-field models and the mechanisms that are used. Despite the partial success of the simulations to reproduce plumes during magnetic storms and substorms, there remains a long way to go before the detailed structures observed in the EUV observations during periods of geomagnetic activity can be accounted for very precisely by the existing E-field models. Furthermore, it cannot be excluded that the mechanisms currently identified to explain the formation of "Carpenter's knee" during substorm events, will', have to be revised or complemented in the cases of geomagnetic storms.

Pierrard, V.↗

DOE OSTI2022

Causality guided machine learning model on wetland CH 4 emissions across global wetlands

Wetland CH 4 emissions are among the most uncertain components of the global CH 4 budget. The complex nature of wetland CH 4 processes makes it challenging to identify causal relationships for improving our understanding and predictability of CH 4 emissions. In this study, we used the flux measurements of CH 4 from eddy covariance towers (30 sites from 4 wetlands types: bog, fen, marsh, and wet tundra) to construct a causality-constrained machine learning (ML) framework to explain the regulative factors and to capture CH 4 emissions at sub-seasonal scale. We found that soil temperature is the dominant factor for CH 4 emissions in all studied wetland types. Ecosystem respiration (CO 2 ) and gross primary productivity exert controls at bog, fen, and marsh sites with lagged responses of days to weeks. Integrating these asynchronous environmental and biological causal relationships in predictive models significantly improved model performance. More importantly, modeled CH 4 emissions differed by up to a factor of 4 under a +1°C warming scenario when causality constraints were considered. These results highlight the significant role of causality in modeling wetland CH 4 emissions especially under future warming conditions, while traditional data-driven ML models may reproduce observations for the wrong reasons. Our proposed causality-guided model could benefit predictive modeling, large-scale upscaling, data gap-filling, and surrogate modeling of wetland CH 4 emissions within earth system land models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Changes in the Regional Water Cycle and Their Impact on Societies

ABSTRACT Changes in “blue water”, which is the total supply of fresh water available for human extraction over land, are quite closely related to changes in runoff or equivalently precipitation minus evaporation, . This article examines how climate change‐driven recent past and future changes in the regional water cycle relate to blue water availability and changes in human blue water demand. Although at the largest scales theoretical and numerical model predictions are in broad agreement with observations, at continental scales and below models predict large ranges of possible future and runoff especially at the scale of individual river catchments and for shorter timescale subseasonal floods and droughts. Nevertheless, it is expected that the occurrence and severity of floods will increase and that of droughts may increase, possibly compounded by human‐driven non‐climatic changes such as changes in land use, dam water impoundment, irrigation and extraction of groundwater. Contemporary assessments predict that increases in 21st century human water extraction in many highly‐populated regions are unlikely to be sustainable given projections of future . To reduce uncertainty in future predictions, there is an urgent need to improve modeling of atmospheric, land surface and human processes and how these components are coupled. This should be supported by maintaining the observing network and expanding it to improve measurements of land surface, oceanic and atmospheric variables. This includes the development of satellite observations stable over multiple decades and suitable for building reanalysis datasets appropriate for model evaluation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides

The ability to predict the likelihood of impurity incorporation and their electronic energy levels in semiconductors is crucial for controlling its conductivity, and thus the semiconductor's performance in solar cells, photodiodes, and optoelectronics. The difficulty and expense of experimental and computational determination of impurity levels makes a data-driven machine learning approach appropriate. In this work, we show that a density functional theory-generated dataset of impurities in Cd-based chalcogenides CdTe, CdSe, and CdS can lead to accurate and generalizable predictive models of defect properties. By converting any semiconductor + impurity system into a set of numerical descriptors, regression models are developed for the impurity formation enthalpy and charge transition levels. These regression models can subsequently predict impurity properties in mixed anion CdX compounds (where X is a combination of Te, Se and S) fairly accurately, proving that although trained only on the end points, they are applicable to intermediate compositions. We make machine-learned predictions of the Fermi-level-dependent formation energies of hundreds of possible impurities in 5 chalcogenide compounds, and we suggest a list of impurities which can shift the equilibrium Fermi level in the semiconductor as determined by the dominant intrinsic defects. Machine learning predictions for the dominating impurities compare well with DFT predictions, revealing the power of machine-learned models in the quick screening of impurities likely to affect the optoelectronic behavior of semiconductors.

36 MATERIALS SCIENCE↗

NASA NTRS1988

An adaptive identification and control scheme for large space structures

A unified identification and control scheme capable of achieving space at form performance objectives under nominal or failure conditions is described. Preliminary results are also presented, showing that the methodology offers much promise for effective robust control of large space structures. The control method is a multivariable, adaptive, output predictive controller called Model Predictive Control (MPC). MPC uses a state space model and input reference trajectories of set or tracking points to adaptively generate optimum commands. For a fixed model, MPC processes commands with great efficiency, and is also highly robust. A key feature of MPC is its ability to control either nonminimum phase or open loop unstable systems. As an output controller, MPC does not explicitly require full state feedback, as do most multivariable (e.g., Linear Quadratic) methods. Its features are very useful in LSS operations, as they allow non-collocated actuators and sensors. The identification scheme is based on canonical variate analysis (CVA) of input and output data. The CVA technique is particularly suited for the measurement and identification of structural dynamic processes - that is, unsteady transient or dynamically interacting processes such as between aerodynamics and structural deformation - from short, noisy data. CVA is structured so that the identification can be done in real or near real time, using computationally stable algorithms. Modeling LSS dynamics in 1-g laboratories has always been a major impediment not only to understanding their behavior in orbit, but also to controlling it. In cases where the theoretical model is not confirmed, current methods provide few clues concerning additional dynamical relationships that are not included in the theoretical models. CVA needs no a priori model data, or structure; all statistically significant dynamical states are determined using natural, entropy-based methods. Heretofore, a major limitation in applying adaptive controllers to LSS problems has been the requirement for accurate models. We feel that MPC coupled with the CVA identification scheme will resolve this limitation. The results are based on research performed under an SBIR grant, administered by the Air Force Office of Scientific Research.

Carroll, J. V.↗

DOE OSTI2024

Quantifying structural errors in cloud condensation nuclei activity from reduced representation of aerosol size distributions

Aerosol effects on clouds and radiation are the dominant contribution to uncertainty in radiative forcing relative to the pre-industrial atmosphere. While previous studies have assessed the impact of parametric uncertainty on modeled forcing, structural errors from the numerical representation of particle distributions have not been well quantified. Here we present a framework for quantifying error in aerosol size distributions and cloud condensation nuclei activity, which we apply to the widely used 4-mode version of the Modal Aerosol Module (MAM4). Box model predictions from the MAM4 are evaluated against the Particle Monte Carlo Model for Simulating Aerosol Interactions and Chemistry (PartMC-MOSAIC), a benchmark model that tracks the evolution of individual particles. We show that size distributions simulated by MAM4 diverge from those simulated by PartMC-MOSAIC after only a few hours of aging by condensation and coagulation in polluted conditions, which leads to large errors in modeled cloud condensation nuclei concentrations. We find that differences between MAM4 and PartMC-MOSAIC are largest under polluted conditions, where the size distribution evolves rapidly though aging by condensation of semi-volatile substances and coagulation among particles. These findings suggest that structural error in modeled aerosol properties contributes to the large inter-model variability in aerosol radiative forcing.

Fierce, Laura M.↗

NASA NTRS2017

Observations, Modeling, and Predictions of Solar Activity From the Deep Interior to the Corona

Solar activity is a manifestation of magnetic self-organization processes that involve complex dynamical coupling of various layers of the Sun acting over a broad range of spatial and temporal scales. Synergy of observational, theoretical, and modeling efforts is key to understanding solar activity variation, dynamics, and evolution and to developing reliable physics-based forecasts of long-term solar cycles and short-term activity manifestations, “seasons of solar activity”, such as periods of enhanced flaring and CME activity. The session welcomes observers, modelers, and theoreticians to share their results and ideas and to discuss current challenges, development of emerging fields (such as data assimilation), and the analysis of historical and modern observational data using theoretical modeling, interpretations, and predictions.

Deep Interior↗

DOE OSTI2024

Presenting a Model to Predict Changing Snow Albedo for Improving Photovoltaic Performance Simulation

As photovoltaic (PV) deployment increases worldwide, PV systems are being installed more frequently in locations that experience snow cover. The higher albedo of snow, relative to the ground, increases the performance of PV systems in northern and high-altitude locations by reflecting more light onto the PV modules. Accurate modeling of the snow’s albedo can improve estimates of PV system production. Typical modeling of snow albedo uses a simple two-value model that sets the albedo high when snow is present, and low when snow is not present. However, snow albedo changes over time as snow settles and melts and a binary model does not account for transitional changes, which can be significant. Here, we present and validate a model for estimating snow albedo as it changes over time. The model is simple enough to only require daily snow depth and hourly average temperature data, but can be improved through the addition of site-specific factors, when available. We validate this model to quantify its ability to more accurately predict snow albedo and compare the model’s performance against satellite imagery-based methods for obtaining historical albedo data. In addition, we perform modeling using the System Advisor Model (SAM) to show the impact of changes in albedo on energy modeling for PV systems. Overall, our albedo model has a significantly improved ability to predict the solar insolation on PV modules in real time, especially on bifacial PV modules where reflected irradiance plays a larger role in energy production.

Pike, Christopher (ORCID:0000000155888033)↗

DOE OSTI2021

Utilizing physics-based input features within a machine learning model to predict wind speed forecasting error

Machine learning is quickly becoming a commonly used technique for wind speed and power forecasting. Many machine learning methods utilize exogenous variables as input features, but there remains the question of which atmospheric variables are most beneficial for forecasting, especially in handling non-linearities that lead to forecasting error. This question is addressed via creation of a hybrid model that utilizes an autoregressive integrated moving-average (ARIMA) model to make an initial wind speed forecast followed by a random forest model that attempts to predict the ARIMA forecasting error using knowledge of exogenous atmospheric variables. Variables conveying information about atmospheric stability and turbulence as well as inertial forcing are found to be useful in dealing with non-linear error prediction. Streamwise wind speed, time of day, turbulence intensity, turbulent heat flux, vertical velocity, and wind direction are found to be particularly useful when used in unison for hourly and 3 h timescales. The prediction accuracy of the developed ARIMA–random forest hybrid model is compared to that of the persistence and bias-corrected ARIMA models. The ARIMA–random forest model is shown to improve upon the latter commonly employed modeling methods, reducing hourly forecasting error by up to 5 % below that of the bias-corrected ARIMA model and achieving an R 2 value of 0.84 with true wind speed.

17 WIND ENERGY↗

DOE OSTI2024

Transformer Neural Networks with Spatiotemporal Attention for Predictive Control and Optimization of Industrial Processes

In the context of real-time optimization and model predictive control of industrial systems, machine learning, and neural networks represent cutting-edge tools that hold promise for enhancing dynamic modeling. This work presents a novel transformer neural network architecture for real-time optimization and model predictive control. This network design includes a modified attention mechanism inspired by positional embedding attention from vision transformers and task-specific modifications to the input-output structure of the transformer’s decoder stack. Experiments were conducted using data from a 450 MW coal-fired power plant to evaluate this approach's effectiveness. The transformer neural network was compared with conventional recurrent models, including GRU and LSTM. The transformer exhibited a 6% increase in the R-squared (R2) value of predictions and an 83% reduction in mean squared error (MSE). Computation time was also reduced by 84% compared to conventional recurrent models.

Gallup, Ethan R.↗

DOE OSTI2026

Search for Higgs boson pair production in the $\mathrm{b}\overline{\mathrm{b}}\mathrm{WW}$ decay channel with two leptons in the final state using proton-proton collision data at $\sqrt{s}=13.6$ TeV

A search for Higgs boson pair production is presented, targeting final states where one Higgs boson decays to a bottom quark-antiquark pair and the other Higgs boson decays to two W bosons, both of which decay leptonically, to an electron or a muon, and a neutrino. For the first time, the search is conducted with proton-proton collision data from the LHC at $\sqrt{s}=13.6$ TeV, recorded with the CMS detector in 2022 and 2023 and corresponding to an integrated luminosity of 62 fb −1 . The results are consistent with the standard model predictions. An upper limit of 12.0 times the standard model prediction at 95% confidence level is set on the Higgs boson pair production cross section, with an expected limit of 18.5. The results are also used to constrain the strength of the trilinear self-coupling of the Higgs boson, as well as of the quartic coupling between two Higgs bosons and two vector bosons.

Hadron-Hadron Scattering↗