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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Tabulated Fluid Properties Research Report

The Multiphysics Object-Oriented Simulation Environment (MOOSE) enables a wide range of advanced nuclear reactor simulations.[6] Under the guidance of MOOSE’s Thermal Hydraulics Team,I worked to expand the capabilities of Tabulated Fluid Properties (TFP) in the fluid properties module. The fluid properties module allows the user to determine a variety of fluid properties by interpolating points between tabulated data. I implemented the ability to use bilinear interpolation instead of bicubic interpolation for interpolating tabulated data. I also changed the method of variable set inversions to use a 2-dimensional Newton’s Method utility that I created. Variable set inversions are often done from (v,e) to (p,T), where v is specific volume, e is specific internal energy, p is pressure and T is temperature. New routines have also been added into TFP such that it can be used with more applications, such as the Navier Stokes and Thermal Hydraulics modules in MOOSE for Pronghorn[5] and RELAP-7[1] respectively. This work was spurred by interest from NASA in testing a Nuclear Thermal Propulsion (NTP) engine system. NTP engines have drastically different fluid properties throughout the engine and Tabulated Fluid Properties provides the flexibility needed to properly simulate and test these engines.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Visual Analytics of Multivariate Networks With Representation Learning and Composite Variable Construction

Multivariate networks are commonly found in real-world data-driven applications. Uncovering and understanding the relations of interest in multivariate networks is not a trivial task. This article presents a visual analytics workflow for studying multivariate networks to extract associations between different structural and semantic characteristics of the networks (e.g., what are the combinations of attributes largely relating to the density of a social network?). The workflow consists of a neural-network-based learning phase to classify the data based on the chosen input and output attributes, a dimensionality reduction and optimization phase to produce a simplified set of results for examination, and finally an interpreting phase conducted by the user through an interactive visualization interface. A key part of our design is a composite variable construction step that remodels nonlinear features obtained by neural networks into linear features that are intuitive to interpret. We demonstrate the capabilities of this workflow with multiple case studies on networks derived from social media usage and also evaluate the workflow with qualitative feedback from experts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Search and identification of transient and variable radio sources using MeerKAT observations: a case study on the MAXI J1820+070 field

ABSTRACT Many transient and variable sources detected at multiple wavelengths are also observed to vary at radio frequencies. However, these samples are typically biased towards sources that are initially detected in wide-field optical, X-ray, or gamma-ray surveys. Many sources that are insufficiently bright at higher frequencies are therefore missed, leading to potential gaps in our knowledge of these sources and missing populations that are not detectable in optical, X-rays, or gamma-rays. Taking advantage of new state-of-the-art radio facilities that provide high-quality wide-field images with fast survey speeds, we can now conduct unbiased surveys for transient and variable sources at radio frequencies. In this paper, we present an unbiased survey using observations obtained by MeerKAT, a mid-frequency (∼GHz) radio array in South Africa’s Karoo Desert. The observations used were obtained as part of a weekly monitoring campaign for X-ray binaries (XRBs) and we focus on the field of MAXI J1820+070. We develop methods to efficiently filter transient and variable candidates that can be directly applied to other data sets. In addition to MAXI J1820+070, we identify four likely active galactic nuclei, one source that could be a Galactic source (pulsar or quiescent XRB) or an AGN, and one variable pulsar. No transient sources, defined as being undetected in deep images, were identified leading to a transient surface density of <3.7 × 10−2 deg−2 at a sensitivity of 1 mJy on time-scales of 1 week at 1.4 GHz.

Rowlinson, A. (ORCID:0000000211957022)↗
DOE OSTI2020

The CMIP6 Data Request (DREQ, version 01.00.31)

The data request of the Coupled Model Intercomparison Project Phase 6 (CMIP6) defines all the quantities from CMIP6 simulations that should be archived. This includes both quantities of general interest needed from most of the CMIP6-endorsed model intercomparison projects (MIPs) and quantities that are more specialized and only of interest to a single endorsed MIP.The complexity of the data request has increased from the early days of model intercomparisons, as has the data volume.In contrast with CMIP5, CMIP6 requires distinct sets of highly tailored variables to be saved from each of the more than 200 experiments.This places new demands on the data request information base and leads to a new requirement for development of software that facilitates automated interrogation of the request and retrieval of its technical specifications.The building blocks and structure of the CMIP6 Data Request (DREQ), which have been constructed to meet these challenges, are described in this paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Walker Branch Watershed: Daily Stream Metabolism and Organic Carbon Spiraling Metrics in the West Fork of Walker Branch, Tennessee, USA, 2004-2010

This dataset contains daily metabolism estimates of gross primary production (GPP), ecosystem respiration (ER), and net ecosystem production (NEP), in addition to organic carbon spiraling length (SOC) and mineralization velocity (VfOC) estimates at the West Fork of Walker Branch, a small headwater stream, in the Walker Branch Watershed, Tennessee, USA. Observations were made from 2004-2010 (2004-01-01 to 2010-12-31). These data were generated to assess seasonal and interannual variability in metabolism and organic carbon spiraling and to explore potential driver variables, as analyses of intra- and interannual variability in metabolism and organic carbon spiraling are currently limited, leaving knowledge gaps in the driving mechanisms of and future changes to stream metabolism and carbon processing under climate change. Additionally, measurements of discharge (Q), stream width, stream- and canopy-level photosynthetically active radiation (PAR), water temperature, and precipitation from this time frame are included. This dataset contains one data file in comma separated (*.csv) format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

High-dimensional and permutation invariant anomaly detection

Methods for anomaly detection of new physics processes are often limited to low-dimensional spaces due to the difficulty of learning high-dimensional probability densities. Particularly at the constituent level, incorporating desirable properties such as permutation invariance and variable-length inputs becomes difficult within popular density estimation methods. In this work, we introduce a permutation-invariant density estimator for particle physics data based on diffusion models, specifically designed to handle variable-length inputs. We demonstrate the efficacy of our methodology by utilizing the learned density as a permutation-invariant anomaly detection score, effectively identifying jets with low likelihood under the background-only hypothesis. To validate our density estimation method, we investigate the ratio of learned densities and compare to those obtained by a supervised classification algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Natural variability contributes to model–satellite differences in tropical tropospheric warming

Significance Climate models have, on average, simulated substantially more tropical tropospheric warming than satellite data, with few simulations matching observations. It has been suggested that this discrepancy arises because climate models are overly sensitive to greenhouse gas increases. Tropical tropospheric temperature trends from a large ensemble of simulations performed with a single climate model span a wide range that is solely due to natural climate variability. A subset of these simulations have warming rates in accord with satellite observations. Simulations with diminished tropical tropospheric warming due to climate variability exhibit characteristic patterns of surface warming that are similar to the observed record. Our results indicate that multidecadal variability can explain current model–observational differences in the rate of tropical tropospheric warming.

58 GEOSCIENCES↗
DOE OSTI2022

Bayesian State-Space Modeling Framework for Understanding and Predicting Golden Eagle Movements Using Telemetry Data

Predicting raptor movements through a wind power plant under given atmospheric and topographical conditions is a crucial first step in the overall goal of quantifying the risk of turbine-related collisions and mortalities. Extracting behavioral traits of golden eagles (Aquila chrysaetos) from telemetry data requires the fusion of noisy and sparse movement data (location, heading, velocity) with a stochastic mathematical representation of the eagles' decision-making processes. In this study, we framed this problem in a Bayesian state-space framework where both observations and decision-making are assumed to be stochastic processes connected through hidden states (mode of flight, intent), and the unknown model parameters are assumed to be random variables that are calibrated using the available telemetry data. This framework allowed for rigorous consideration of underlying uncertainties while allowing for both data and prior biological knowledge to contribute to a probabilistic and predictive agent-based movement model. We implemented and applied the Bayesian framework to understand movement behavior of 23 GPS-tagged golden eagles travelling in the western US for years 2019 and 2020. Our preliminary findings show that the Bayesian state-space framework provides a robust inverse modeling apparatus to decode eagle behavioral characteristics from telemetry data. This study was primarily aimed at verifying and validating the framework with selected golden eagle tracks (both long- and short-ranged), with future research aimed at extending the framework to include multi-mode flight, consideration of atmospheric data and uplift mechanisms, eagle-to-eagle interaction, and eagle-to-turbine interaction.

Bayesian modeling↗
DOE OSTI2021

Multimodal Bayesian registration of noisy functions using Hamiltonian Monte Carlo

Functional data registration is a necessary processing step for many applications. The observed data can be inherently noisy, often due to measurement error or natural process uncertainty; which most functional alignment methods cannot handle. A pair of functions can also have multiple optimal alignment solutions, which is not addressed in current literature. In this paper, a flexible Bayesian approach to functional alignment is presented, which appropriately accounts for noise in the data without any pre-smoothing required. Additionally, by running parallel MCMC chains, the method can account for multiple optimal alignments via the multi-modal posterior distribution of the warping functions. To most efficiently sample the warping functions, the approach relies on a modification of the standard Hamiltonian Monte Carlo to be well-defined on the infinite-dimensional Hilbert space. In this work, this flexible Bayesian alignment method is applied to both simulated data and real data sets to show its efficiency in handling noisy functions and successfully accounting for multiple optimal alignments in the posterior; characterizing the uncertainty surrounding the warping functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Hydrologic Model Data for the East Fork Poplar Creek Watershed Simulated with the Advanced Terrestrial Simulator (ATS): Streamflow and Network Expansion–Contraction Dynamics

This dataset supports hydrologic modeling and stream network expansion–contraction analysis for the East Fork Poplar Creek (EFPC) Watershed in Tennessee. It includes a Jupyter notebook for model setup, model configuration files, simulation outputs, and derived products used to evaluate model performance and investigate stream dynamics under varying hydrologic conditions. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations using a stream-aligned mesh. Outputs include high-resolution time series of streamflow, active network length, water table depth, and related hydrologic variables. Also included are spatially explicit stream persistency indices and classifications of reaches as perennial or non-perennial. These data facilitate reproducibility and support further research on stream intermittency and variability in network extent.The model data archive is organized in following directories:1) model_setup_inputsContains the Watershed Workflow Jupyter notebooks (accessed through any open source code editor), selected input datasets, and resulting ATS input files, including XML files (access through any open source code editor), computational mesh (.exo files can be viewed using Paraview), and meteorological forcing files (.h5 files can be accessed through h5py python package and HDFView open source software). 2) model_outputsIncludes ATS simulation outputs relevant to this study. Time series of spatially integrated or averaged variables (e.g., streamflow, water table depth) are provided as CSV files. Select spatial fields (e.g., ponded depth and water table depth) are saved as pickled Python objects to reduce file size, and can be accessed through pickle package in Python. Key geometry objects from Watershed Workflow—such as the surface mesh and river tree—are also included to support analysis of streamflow persistency and expansion–contraction dynamics. These files can also be accessed through Watershed Workflow Python package.3) model_evaluationProvides observed streamflow time series and field survey-based flow regime classifications used to evaluate model performance. Jupyter notebooks for processing ATS outputs and comparing model predictions with observations to build confidence in the model prior to scientific analysis are also included.4) Q_L_relationshipsContains workflows for generating time series of discharge, active network length, and related hydrologic variables used in the stream network expansion–contraction analysis. Includes routines for delineating baseflow-dominated periods. For each catchment, notebooks and processed data (as pickled DataFrames accessed through Pandas Python package) are provided. 5) figure_scriptsProvides the Jupyter notebooks used to generate the figures presented in the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Data Analytics for Catalysis Predictions: Are We Ready Yet?

Catalysis informatics has received tremendous attention in recent years as a tool to design catalysts and discover unique descriptors that capture the relationships between chemical properties and catalytic performance. One of the stop-gaps in understanding catalytic effects, which is often ignored and limits the deployment of data science tools, relates to the lack of uniform data. The catalytic cleavage of C–X (X= H, C, N, and O) bonds is relevant to many fundamental catalytic processes. In this Perspective, we performed data analytics on four groups of C–X cleavage reactions that are common in production, upcycling, or reactive separation: the C–C cleavage in cyclopropyl alcohol, the C–H cleavage in hydroacylation reactions, the C–O cleavage in β-O-4 linkages, and the C–N cleavage in amides, using experimental data collected from the literature to understand their underlying correlations. Experimental variables of high impact are identified for each reaction by dimensionality reduction methods. We highlight the urgent need for experimental data sets that include full details on the reaction conditions, such as reagent concentration, reaction temperature, or time in machine-readable forms. We discuss the potential improvement of the data of these reactions and promising approaches such as autonomous experiments to fill the gaps in unbiased experimental data. Finally, we also address the early stage consideration of separation aspects in the experimental design of efficient catalytic systems for these fundamental examples of chemical reactivity.

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

Assessing Radiative Feedbacks and Their Contribution to the Arctic Amplification Measured by Various Metrics

Arctic amplification (AA), characterized by a more rapid surface air temperature (SAT) warming in the Arctic than the global average, is a major feature of global climate warming. Various metrics have been used to quantify AA based on SAT anomalies, trends, or variability, and they can yield quite different conclusions regarding the magnitude and temporal patterns of AA. This study examines and compares various AA metrics for their temporal consistency in the region north of 70°N from the early twentieth to the early 21st century using observational data and reanalysis products. We also quantify contributions of different radiative feedback mechanisms to AA based on short-term climate variability in reanalysis and model data using the Kernel-Gregory approach. Albedo and lapse rate feedbacks are positive and comparable, with albedo feedback being the leading contributor for all AA metrics. The net cloud feedback, which has large uncertainties, depends strongly on the data sets and AA metrics used. By quantifying the influence of internal variability on AA and related feedbacks based on global climate model ensemble simulations, we find that water vapor and cloud feedbacks are most heavily affected by internal variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Studies of Single-Transverse Kinematic Variables for Neutrino Interactions on Argon

It is now well-known that a variety of theoretically-challenging nuclear effects play an important role in determining neutrino-nucleus interaction cross sections. Deficiencies in existing models of these effects represent a leading source of systematic uncertainty for neutrino oscillation experiments. In recent neutrino cross section measurements published by the T2K and MINERvA experiments, the study of kinematic observables called Single-Transverse (Kinematic) Variables (STVs) in the plane transverse to the neutrino beam have been demonstrated to provide a powerful tool on nuclear modeling uncertainties. In the near future, the SBN and DUNE experiments will both leverage the novel Liquid Argon Time Projection Chamber technology to pursue high-precision measurements of neutrino oscillations. As the interpretation of the results from these measurements will require a detailed understanding of neutrino-argon scattering cross sections and given the scarcity of available neutri no-argon data, a measurement of Single-Transverse Kinematic Variables distributions in neutrino-argon scattering is of high interest for the neutrino physics community. This thesis presents the first detailed comparison of model predictions for distributions of these observables obtained using four standard neutrino event simulation tools (GENIE, NuWro, GiBUU and NEUT). Results are shown for simulations of muon neutrinos from the Fermilab Booster Neutrino Beam interacting in the MicroBooNE LArTPC. Opportunities for discrimination between nuclear models with respect to future measurements is highlighted. Furthermore, first calculations of STVs from experimental argon data are shown. Data corresponding to 4.449x10^19 POT of exposure were collected using the MicroBooNE LArTPC in the Fermilab Booster Neutrino Beam.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Biofuels Induced Land Use Change Emissions: The Role of Implemented Land Use Emission Factors

Biofuels’ induced land-use change (ILUC) emissions have been widely studied over the past 15 years. Many studies have addressed uncertainties associated with these estimates. These studies have broadly examined uncertainties associated with the choice of economic models, their assumptions and parameters, and a few bio-physical variables. However, uncertainties in land-use emission factors that represent the soil and vegetation carbon contents of various land types across the world and are used to estimate carbon fluxes due to land conversions are mostly overlooked. This paper calls attention to this important omission. It highlights some important sources of uncertainty in land-use emissions factors, explores the range in these factors from established data sources, and compares the influence of their variability on ILUC emissions for several sustainable aviation fuel (SAF) pathways. The estimated land-use changes for each pathway are taken from a well-known computable general equilibrium model, GTAP-BIO. Two well-known carbon calculator models (CCLUB and AEZ-EF) that represent two different sets of emissions factors are used to convert the GTAP-BIO estimated land-use changes to ILUC emissions. The results show that the calculated ILUC emissions obtained from these carbon calculators for each examined SAF pathway are largely different, even for the same amortization time horizon. For example, the ILUC emissions values obtained from the AEZ-EF and CCLUB models for producing jet fuel from corn ethanol for a 25-year amortization period are 24.9 gCO 2 e/MJ and 15.96 gCO 2 e/MJ, respectively. This represents a 60% difference between the results of these two carbon calculators for the same set of land-use changes. The results show larger differences for other pathways as well.

09 BIOMASS FUELS↗
DOE OSTI2025

Report on the Atmospheric Temperature Changes and their Drivers (ATC) Activity 2025 Spring Meeting

The Atmospheric Temperature Change and their Drivers (ATC) Activity brings together experts interested in improving understanding of atmospheric temperature variability and trends and their representation in climate data records. ATC pursues this goal by fostering intercomparisons of atmospheric temperature datasets, providing and improving uncertainty information for climate data records, comparing observations with model simulations, assessing atmospheric temperature trends and their drivers, and documenting their efforts in review papers and assessment reports. The ATC activity convened at the Wegener Center for Climate and Global Change at the University of Graz in Graz, Austria over April 23 – 25. The purpose of the meeting was to provide updates on research and datasets related to atmospheric temperature change and variability, to identify areas that need further research, and to coordinate ongoing and future collaborations. Meeting themes included theoretical and simulated controls on atmospheric temperature, the development of new and improved atmospheric temperature datasets, and analysis of atmospheric temperature variability and trends. 18 activity members attended the meeting including 12 in-person attendees and 6 remote attendees. Four new early career activity members attended with support from APARC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Atmospheric Radiation Measurement (ARM) airborne field campaign data products between 2013 and 2018

Airborne measurements are pivotal for providing detailed, spatiotemporally resolved information about atmospheric parameters and aerosol and cloud properties, thereby enhancing our understanding of dynamic atmospheric processes. For 30 years, the US Department of Energy (DOE) Office of Science supported an instrumented Gulfstream 1 (G-1) aircraft for atmospheric field campaigns. Data from the final decade of G-1 operations were archived by the Atmospheric Radiation Measurement (ARM) Data Center and made publicly available at no cost to all registered users. To ensure a consistent data format and to improve the accessibility of the ARM airborne data, an integrated dataset was recently developed covering the final 6 years of G-1 operations (2013 to 2018, https://doi.org/10.5439/1999133; Mei and Gaustad, 2024). The integrated dataset includes data collected from 236 flights (766.4 h), which covered the Arctic, the US Southern Great Plains (SGP), the US West Coast, the eastern North Atlantic (ENA), the Amazon Basin in Brazil, and the Sierras de Córdoba range in Argentina. These comprehensive data streams provide much-needed insight into spatiotemporal variability in the thermodynamic quantities and aerosol and cloud properties for addressing essential science questions in Earth system process studies. This paper describes the DOE ARM merged G-1 datasets, including information on the acquisition, data collection challenges and future potentials, and quality control processes. It further illustrates the usage of this merged dataset to evaluate the Energy Exascale Earth System Model (E3SM) with the Earth System Model Aerosol–Cloud Diagnostics (ESMAC Diags) package.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to learn collective variables with a multitask neural network, where a common upstream part reduces the high dimensionality of atomic configurations to a low dimensional latent space and separate downstream parts map the latent space to predictions of basin class labels and potential energies. Here, the resulting latent space is shown to be an effective low-dimensional representation, capturing the reaction progress and guiding effective umbrella sampling to obtain accurate free energy landscapes. This approach is successfully applied to model systems including a 5D Müller Brown model, a 5D three-well model, the alanine dipeptide in vacuum, and an Au(110) surface reconstruction unit reaction. It enables automated dimensionality reduction for energy controlled reactions in complex systems, offers a unified and data-efficient framework that can be trained with limited data, and outperforms single-task learning approaches, including autoencoders.

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

Verification, Validation, and Calibration Through a Causal Lens

While typical validation and verification approaches focus on identifying the associations between data elements using statistical and machine learning methods, the novel methods in this paper focus instead on identifying causal relationships between data elements. Statistical and machine-learning-based approaches are strictly data-driven, meaning that they provide quantitative comparison measures between data sets without explicitly considering the hypotheses behind them. This can lead to the erroneous conclusion that, if two data sets are close enough, the models that generated them are similar. In addition, when experimental and simulated data differ to an extent that fails to meet the acceptance criteria, calibration techniques are used to tweak simulation model parameters to reduce the gap between the two types of data. This produces the false expectation that a simulation model will match reality. The methods presented in this paper move away from these strictly data-driven methods for validation and calibration toward more robust, model-driven methods based on causal inference. Causal inference aims to identify the possible mechanisms that might have generated data. Thus, this analysis targets the prediction of the effects when one (or more) of the identified mechanisms are altered. There are many approaches to identify, quantify, and illustrate causal relationships. For the scope of this paper, directed graphs are employed as causal models. If the directed graph lacks cycles, it is known as a directed acyclic graph. A node in such a graph represents an observed data element while a directed edge connecting two nodes represents a causal relationship between two variables. The developed causal methods are designed to extract causal models from simulation models and experimental data. Causal models capture the causal relationships between data elements (e.g., simulated and experimental data). In this context, validation and verification are performed by comparing causal models. The proposed approach does not only inform system analysts on how a simulation model matches real-world data, but also identifies elements of the simulation model that should be revised when discrepancies between simulation and experimental data are observed. Through these causal methods, analysts can identify the portion of the model equation(s) that are behind an edge connecting two variables. Hence, once the structural differences between causal models have been determined, model calibration can occur by changing only those model parameters that impact the identified causal relationships.

97 MATHEMATICS AND COMPUTING↗