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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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Quantifying Emergent Fluid Dynamics Using Reynolds-Interpolated Fluid Reduced-order Models

Fluid reduced-order models (ROMs) which capture the flow physics within the problem's physical domain are usually constrained in accuracy to only the parameter points, e.g. Reynolds and Mach numbers, at which reference data was provided. Interpolation-focused quantity-of-interest ROMs are often structured differently and fail to provide flow volume data with the same quality - if at all. In this paper, techniques which reside at the intersection of these two ROM schools - flow physics ROMs which can be interpolated within a parameter space of interest - are explored. Using a combination of existing and novel techniques, emergent physics are identified using a fluid ROM at parameter points which are not provided in the ROM's training data.

uncertainty quantification↗
DOE OSTI2020

Active Learning A Neural Network Model For Gold Clusters & Bulk From Sparse First Principles Training Data

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this size-dependent structural motifs and their dynamical evolution has been of longstanding interest. Given the high computational cost of first-principles calculations, molecular modeling and atomistic simulations such as molecular dynamics (MD) has proven to be an important complementary tool to aid this understanding. Classical MD typically employ predefined functional forms which limits their ability to capture such complex size-dependent structural and dynamical transformation. Neural Network (NN) based potentials represent flexible alternatives and in principle, well-trained NN potentials can provide high level of flexibility, transferability and accuracy on-par with the reference model used for training. A major challenge, however, is that NN models are interpolative and requires large quantities (similar to 10 4 or greater) of training data to ensure that the model adequately samples the energy landscape both near and far-from-equilibrium. A highly desirable goal is minimize the number of training data, especially if the underlying reference model is first-principles based and hence expensive. In this work, we introduce an active learning (AL) scheme that trains a NN model on-the-fly with minimal amount of first-principles based training data. Our AL workflow is initiated with a sparse training dataset (similar to 1 to 5 data points) and is updated on-the-fly via a Nested Ensemble Monte Carlo scheme that iteratively queries the energy landscape in regions of failure and updates the training pool to improve the network performance. Using a representative system of gold clusters, we demonstrate that our AL workflow can train a NN with similar to 500 total reference calculations. Using an extensive DFT test set of similar to 1100 configurations, we show that our AL-NN is able to accurately predict both the DFT energies and the forces for clusters of a myriad of different sizes. Our NN predictions are within 30 meV/atom and 40 meV/angstrom of the reference DFT calculations. Moreover, our AL-NN model also adequately captures the various size-dependent structural and dynamical properties of gold clusters in excellent agreement with DFT calculations and available experiments. We finally show that our AL-NN model also captures bulk properties reasonably well, even though they were not included in the training data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Using Temporal Deep Learning Models to Estimate Daily Snow Water Equivalent Over the Rocky Mountains

Abstract In this study we construct and compare three different deep learning (DL) models for estimating daily snow water equivalent (SWE) from high‐resolution gridded meteorological fields over the Rocky Mountain region. To train the DL models, Snow Telemetry (SNOTEL) station‐based SWE observations are used as the prediction target. All DL models produce higher median Nash‐Sutcliffe Efficiency (NSE) values than a conceptual SWE model and interpolated gridded data sets, although mean squared errors also tend to be higher. Sensitivity of the SWE prediction to the model's input variables is analyzed using an explainable artificial intelligence (XAI) method, yielding insight into the physical relationships learned by the models. This method reveals the dominant role precipitation and temperature play in snowpack dynamics. In applying our models to estimate SWE throughout the Rocky Mountains, an extrapolation problem arises since the statistical properties of SWE (e.g., annual maximum) and geographical properties of individual grid points (e.g., elevation) differ from the training data. This problem is solved by normalizing the SWE with its historical maximum value to alleviate extrapolation for all tested DL models. Our work shows that the DL models are promising tools for estimating SWE, and sufficiently capture relevant physical relationships to make them useful for spatial and temporal extrapolation of SWE values.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The suitability of differentiable, physics-informed machine learning hydrologic models for ungauged regions and climate change impact assessment

As a genre of physics-informed machine learning, differentiable process-based hydrologic models (abbreviated as δ or delta models) with regionalized deep-network-based parameterization pipelines were recently shown to provide daily streamflow prediction performance closely approaching that of state-of-the-art long short-term memory (LSTM) deep networks. Meanwhile, δ models provide a full suite of diagnostic physical variables and guaranteed mass conservation. Here, we ran experiments to test (1) their ability to extrapolate to regions far from streamflow gauges and (2) their ability to make credible predictions of long-term (decadal-scale) change trends. We evaluated the models based on daily hydrograph metrics (Nash–Sutcliffe model efficiency coefficient, etc.) and predicted decadal streamflow trends. For prediction in ungauged basins (PUB; randomly sampled ungauged basins representing spatial interpolation), δ models either approached or surpassed the performance of LSTM in daily hydrograph metrics, depending on the meteorological forcing data used. They presented a comparable trend performance to LSTM for annual mean flow and high flow but worse trends for low flow. For prediction in ungauged regions (PUR; regional holdout test representing spatial extrapolation in a highly data-sparse scenario), δ models surpassed LSTM in daily hydrograph metrics, and their advantages in mean and high flow trends became prominent. In addition, an untrained variable, evapotranspiration, retained good seasonality even for extrapolated cases. The δ models' deep-network-based parameterization pipeline produced parameter fields that maintain remarkably stable spatial patterns even in highly data-scarce scenarios, which explains their robustness. Combined with their interpretability and ability to assimilate multi-source observations, the δ models are strong candidates for regional and global-scale hydrologic simulations and climate change impact assessment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Machine-Learning Assisted Identification of Battery Life Models

Predictive battery life models are commonly utilized to extrapolate degradation trends observed during accelerated aging tests for simulation of degradation in real-world applications. Thus, fitting accelerated aging data as accurately as possible and with low uncertainty is crucial for making believable projections of battery lifetime, but it is challenging to identify algebraic expressions that accurately fit multivariate degradation trends. A review of models published in literature reveal some common expressions for fitting calendar aging data, which is only dependent on temperature and state-of-charge, but no consistency across many models for fitting cycle aging data, indicating the need for a statistically rigorous data driven approach for developing empirical models. This talk will describe a machine-learning assisted method for identification of predictive battery life models utilizing bilevel optimization and symbolic regression. Bilevel optimization with cross-validation is used to statistically determine cell- and stress-dependent model parameters, while symbolic regression identifies both linear and multiplicative candidate expressions to predict stress-dependent degradation rates by selecting low-order subsets of features from a generated feature library. Because model expressions are identified empirically, it is crucial to ensure resulting models behave according to physical expectations, so the stability of models for interpolation or extrapolation is interrogated qualitatively through simulation and quantitatively through cross-validation and uncertainty quantification via bootstrap resampling. This model identification approach substantially improves upon models identified purely using expert judgement in terms of both accuracy and uncertainty. Model simulation and validation is then conducted by deriving a state-equation form of the predictive model, enabling simulation of battery aging under dynamic stresses. This enables validation of the predictive battery model on lab-based tests with varying conditions or on drive-cycle or application-cycle testing protocols. Parameter uncertainty can be carried forward into model simulation, giving lifetime estimates and confidence windows for cell- or system-level lifetime. The financial impact of battery model uncertainty can be estimated by incorporating uncertainty into a technoeconomic model.

battery↗
NASA NTRS1991

Ocean data assimilation using optimal interpolation with a quasi-geostrophic model

A quasi-geostrophic (QG) stream function is analyzed by optimal interpolation (OI) over a 59-day period in a 150-km-square domain off northern California. Hydrographic observations acquired over five surveys were assimilated into a QG open boundary ocean model. Assimilation experiments were conducted separately for individual surveys to investigate the sensitivity of the OI analyses to parameters defining the decorrelation scale of an assumed error covariance function. The analyses were intercompared through dynamical hindcasts between surveys. The best hindcast was obtained using the smooth analyses produced with assumed error decorrelation scales identical to those of the observed stream function. The rms difference between the hindcast stream function and the final analysis was only 23 percent of the observation standard deviation. The two sets of OI analyses were temporally smoother than the fields from statistical objective analysis and in good agreement with the only independent data available for comparison.

Rienecker, Michele M.↗
DOE OSTI2023

Estimating biotic integrity to capture existence value of freshwater ecosystems

The US Environmental Protection Agency (EPA) uses a water quality index (WQI) to estimate benefits of proposed Clean Water Act regulations. The WQI is relevant to human use value, such as recreation, but may not fully capture aspects of nonuse value, such as existence value. Here, we identify an index of biological integrity to supplement the WQI in a forthcoming national stated preference survey that seeks to capture existence value of streams and lakes more accurately within the conterminous United States (CONUS). We used literature and focus group research to evaluate aquatic indices regularly reported by the EPA’s National Aquatic Resource Surveys. We chose an index that quantifies loss in biodiversity as the observed-to-expected (O/E) ratio of taxonomic composition because focus group participants easily understood its meaning and the environmental changes that would result in incremental improvements. However, available datasets of this index do not provide the spatial coverage to account for how conditions near survey respondents affect their willingness to pay for its improvement. Therefore, we modeled and interpolated the values of this index from sampled sites to 1.1 million stream segments and 297,071 lakes across the CONUS to provide the required coverage. The models explained 13 to 36% of the variation in O/E scores and demonstrate how modeling can provide data at the required density for benefits estimation. We close by discussing future work to improve performance of the models and to link biological condition with water quality and habitat models that will allow us to forecast changes resulting from regulatory options.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2018

Europa Clipper Preliminary Design Review Propellant Slosh Analysis

Propellant slosh was analyzed for both the oxidizer and the fuel for the Europa Clipper propulsion system. Slosh was examined for various fill fractions for cases where acceleration was on the order of magnitude of 10(exp -2) m/sq. s using the computational fluid dynamics software package STAR-CCM+ and at various fill fractions for cases where acceleration was on the order of magnitude of 10(exp -5) m/sq. s using Surface Evolver. Equivalent mechanical model parameters were derived from the CFD data using MATLAB for both the higher and the lower acceleration slosh cases. These parameters were plotted and can be used to interpolate mechanical model parameters at fill fractions not analyzed by CFD or Surface Evolver.

CFD↗
NASA NTRS2018

Progress Towards Integrating the Finite-Volume Cubed-Sphere (FV3) Dynamical Core Tangent Linear and Adjoint Models into JEDI

The Joint Effort for Data assimilation Integration (JEDI) -- led by the Joint Center for Satellite Data Assimilation (JCSDA) -- is an inter-organizational endeavor to develop a common framework for performing data assimilation. This extensive framework will ultimately provide solvers, observation operators, interpolation and model interfaces using object oriented modeling. Two partners involved in JEDI use or plan to use the Finite Volume Cubed-Sphere (FV3) dynamical core to produce weather forecasts; these are NASA's Global Modeling and Assimilation Office and NOAA's National Center for Environment Prediction. In this work we present an update on ongoing efforts to integrate the FV3 tangent linear and adjoint models into the prototype JEDI framework. We setup and run a simple cycled data assimilation experiment using 4DVAR on the cubed sphere grid and with the FV3 tangent linear and adjoint models. Development of the observation operators for JEDI is separately underway. Instead of using real observations a simplified set of simulated observations will be used. We discuss the steps required to bring the FV3 linearized model into the object oriented framework and consider what would be the computational requirements of running this configuration for an operational system. FV3 uses a small time-step to ensure that small scales are well resolved, however this presents design challenges when running 4DVAR with the adjoint. An approach to storing the FV3 model trajectory has been developed that maintains the flexibility of using automatic differentiation. We discuss how this approach is incorporated into the framework. Other important uses of adjoint models include computing observation impacts and singular vectors, we consider how these tools can be included in JEDI.

Holdaway, Daniel↗
NASA NTRS2011

Two-Point Turbulence Closure Applied to Variable Resolution Modeling

Variable resolution methods have become frontline CFD tools, but in order to take full advantage of this promising new technology, more formal theoretical development is desirable. Two general classes of variable resolution methods can be identified: hybrid or zonal methods in which RANS and LES models are solved in different flow regions, and bridging or seamless models which interpolate smoothly between RANS and LES. This paper considers the formulation of bridging methods using methods of two-point closure theory. The fundamental problem is to derive a subgrid two-equation model. We compare and reconcile two different approaches to this goal: the Partially Integrated Transport Model, and the Partially Averaged Navier-Stokes method.

Girimaji, Sharath S.↗
DOE OSTI2023

Subsetted model output on pressure levels for cloud-related variables from a LASSO-CACTI WRF simulation

Cloud-related model output interpolated to pressure levels from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables interpolated to pressure levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Subsetted model output on pressure levels for meteorology-related variables from a LASSO-CACTI WRF simulation

Meteorology-related model output interpolated to pressure levels from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables interpolated to pressure levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Subsetted model output on height-above-ground levels for cloud-related variables from a LASSO-CACTI WRF simulation

Cloud-related model output interpolated to height-above-ground levels from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables interpolated to heights based on distance above ground level.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Subsetted model output on height-above-ground levels for meteorology-related variables from a LASSO-CACTI WRF simulation

Meteorology-related model output interpolated to height-above-ground levels from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables interpolated to heights based on distance above ground level.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Subsetted model output on height-above-mean-sea-level levels for cloud-related variables from a LASSO-CACTI WRF simulation

Cloud-related model output interpolated to heights-above-mean-sea-level from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables interpolated to heights based on distance above mean sea level.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Subsetted model output on height-above-mean-sea-level levels for meteorology-related variables from a LASSO-CACTI WRF simulation

Meteorology-related model output interpolated to heights-above-mean-sea-level from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables interpolated to heights based on distance above mean sea level.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1998

A Conceptual Approach to Assimilating Remote Sensing Data to Improve Soil Moisture Profile Estimates in a Surface Flux/Hydrology Model: Disaggregation - 3

This is a followup on the preceding presentation by Crosson and Schamschula. The grid size for remote microwave measurements is much coarser than the hydrological model computational grids. To validate the hydrological models with measurements we propose mechanisms to disaggregate the microwave measurements to allow comparison with outputs from the hydrological models. Weighted interpolation and Bayesian methods are proposed to facilitate the comparison. While remote measurements occur at a large scale, they reflect underlying small-scale features. We can give continuing estimates of the small scale features by correcting the simple 0th-order, starting with each small-scale model with each large-scale measurement using a straightforward method based on Kalman filtering.

Caulfield, John↗
NASA NTRS2016

Transitioning Enhanced Land Surface Initialization and Model Verification Capabilities to the Kenya Meteorological Department (KMD)

Flooding, severe weather, and drought are key forecasting challenges for the Kenya Meteorological Department (KMD), based in Nairobi, Kenya. Atmospheric processes leading to convection, excessive precipitation and/or prolonged drought can be strongly influenced by land cover, vegetation, and soil moisture content, especially during anomalous conditions and dry/wet seasonal transitions. It is thus important to represent accurately land surface state variables (green vegetation fraction, soil moisture, and soil temperature) in Numerical Weather Prediction (NWP) models. The NASA SERVIR and the Short-term Prediction Research and Transition (SPoRT) programs in Huntsville, AL have established a working partnership with KMD to enhance its regional modeling capabilities. SPoRT and SERVIR are providing experimental land surface initialization datasets and model verification capabilities for capacity building at KMD. To support its forecasting operations, KMD is running experimental configurations of the Weather Research and Forecasting (WRF; Skamarock et al. 2008) model on a 12-km/4-km nested regional domain over eastern Africa, incorporating the land surface datasets provided by NASA SPoRT and SERVIR. SPoRT, SERVIR, and KMD participated in two training sessions in March 2014 and June 2015 to foster the collaboration and use of unique land surface datasets and model verification capabilities. Enhanced regional modeling capabilities have the potential to improve guidance in support of daily operations and high-impact weather and climate outlooks over Eastern Africa. For enhanced land-surface initialization, the NASA Land Information System (LIS) is run over Eastern Africa at ~3-km resolution, providing real-time land surface initialization data in place of interpolated global model soil moisture and temperature data available at coarser resolutions. Additionally, real-time green vegetation fraction (GVF) composites from the Suomi-NPP VIIRS instrument is being incorporated into the KMD-WRF runs, using the product generated by NOAA/NESDIS. Model verification capabilities are also being transitioned to KMD using NCAR's Model *Corresponding author address: Jonathan Case, ENSCO, Inc., 320 Sparkman Dr., Room 3008, Huntsville, AL, 35805. Email: Jonathan.Case-1@nasa.gov Evaluation Tools (MET; Brown et al. 2009) software in conjunction with a SPoRT-developed scripting package, in order to quantify and compare errors in simulated temperature, moisture and precipitation in the experimental WRF model simulations. This extended abstract and accompanying presentation summarizes the efforts and training done to date to support this unique regional modeling initiative at KMD. To honor the memory of Dr. Peter J. Lamb and his extensive efforts in bolstering weather and climate science and capacity-building in Africa, we offer this contribution to the special Peter J. Lamb symposium. The remainder of this extended abstract is organized as follows. The collaborating international organizations involved in the project are presented in Section 2. Background information on the unique land surface input datasets is presented in Section 3. The hands-on training sessions from March 2014 and June 2015 are described in Section 4. Sample experimental WRF output and verification from the June 2015 training are given in Section 5. A summary is given in Section 6, followed by Acknowledgements and References.

land surface modeling↗