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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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DOE OSTI2024

Development of Transformational Solvents for CO2 Separations

The primary objective of this CRADA activity is to use a combined molecular modeling and experimental validation approach to refine and develop transformational solvents for carbon capture. PNNL’s role on this project is currently funded by the Department of Energy’s (DOE) Office of Fossil Energy (OFE). PNNL is developing advanced molecular modeling based on their CO2BOLs solvent platform as a demonstration solvent for the activity; the model was developed and compared against measured data for CO2BOL derivatives. Here, a CRADA with PNNL and GE will leverage their current molecular models and apply them to solvent classes that operate on carbamate chemistry, specifically GE’s aminosilicone solvent class. The molecular models will be used to predict physical and thermodynamic properties, such as viscosity, as a means to predict advanced formulations with reduced viscosity compared to current aminosilicone derivatives, enabling optimized thermodynamic and kinetic metrics for economical carbon capture for this class of materials. Together, PNNL and GE will develop a comprehensive means of linking molecular modeling parameters to intermediate physical properties as a means to improve solvent performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Machine learning guided selection of broad-spectrum epitope-specific functional antibodies for "Disease X"

Our project established and demonstrated a transfer learning framework that enables prediction of antibody–antigen interactions across related viruses. The approach focused on three major activities: 1. Conserved region and epitope identification – We compared viral protein structures and sequences to identify shared receptor-binding domains and neutralizing epitope regions across variants and related viruses. These conserved features formed the foundation for discovering broadly functional antibodies. 2. Machine learning model development – We built neural network–based models that integrate epitope features with antibody sequence information. Instead of relying solely on structural or physical properties, the models learned transferable patterns that describe antibody binding potential across different viral families. 3. Transfer learning and validation – Using SARS-CoV-2 and Ebola as source systems, we successfully transferred learned epitope features to predict antibody interactions for SARS CoV-1 and Marburg virus. Iterative cycles of dataset generation, retraining, and evaluation improved generalization and predictive power, ensuring the framework can adapt to new threats.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1977

Radio-frequency interference effects of continuous sinewave signals on telemetry data

Continuous sinewave interference effects on telemetry data obtained at the Goldstone Deep Space Station (DSS 11) were analyzed. The continuous sinewave interference is treated as an extraneous noise. Empirical telemetry data degradation and drop-lock models were then developed based on test data and certain physical characteristics of the telemetry data processing system. These models will be used as a portion of the radio frequency interference detection tools in the first version of the Deep Space Interference Prediction software.

Low, P. W.↗

DOE OSTI2023

DOE Advanced Gas Reactor Fuel Development and Qualification Program Overview

Slides discussing the DOE Advanced Gas Reactor Fuel Development and Qualification Program Overview to include focus on LEU UCO TRISO fuel in cylindrical compacts, with data for fuel qualification in support of reactor licensing and a path to establish a domestic commercial TRISO fuel fabrication capability. Timelines from 2004 through 2029. Major program highlights include: Developed fuel performance models based on past observed behavior, Study to understand differences between US and German (“good”) fuel, Developed and improved fuel fabrication and characterization methods, Fabricated lab-scale fuel (AGR-1) with very high quality; excellent in-pile and post-irradiation high-temperature fuel performance, Scale-up coating fabrication (AGR-2) with excellent in-pile performance, AGR-3/4 fuel fabrication and irradiation experiment to assess FP transport behavior, Scale-up matrix fabrication (AGR-5/6/7); & fuel performance evaluation in progress.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1979

Thermal analyses of a materials processing furnace being developed for use with heat pipes

A special materials processing furnace is being developed for the forthcoming Spacelab missions to study the solidification under closely controlled conditions of various sample materials in the absence of gravity. The samples are to be rod shaped and subjected to both heating and cooling simultaneously. The thermal model is based on a developed Thermal Analyzer computer program. The model was developed to be very general to enable the simulation of variations in the furnace design and, hence, serve as an aid in finalizing the design. The thermal model is described and a user's guide given. Some preliminary results obtained in testing the model are also given.

Mcanally, J. V.↗

DOE OSTI2021

Predicting Deformation of Parts from HP Printers due to Sintering with Modeling and Simulation (CRADA NFE-18-07363)

This work proposes to leverage Oak Ridge National Laboratory’s (ORNL) sintering simulation software developed at the Manufacturing Demonstration Facility to 1) investigate the deformation of sintered parts and 2) to develop fast surrogate-based optimization methods for HP Inc. This includes the development of ORNL’s software on HP systems, integration and testing with HP part geometries and material properties, the development of surrogate models based on the results of the simulation, and modifications to the software based on feedback from HP. The expected impacts of this work are a drastic reduction in print costs, an increase in printer throughput, and the identification of novel, possibly exotic materials for 3D printing. This work will also decrease the time to market for HP’s print technology by decreasing the amount of resources and type dedicated to physical testing.

42 ENGINEERING↗

DOE OSTI2014

A Subbasin-based framework to represent land surface processes in an Earth System Model

Realistically representing spatial heterogeneity and lateral land surface processes within and between modeling units in earth system models is important because of their implications to surface energy and water exchange. The traditional approach of using regular grids as computational units in land surface models and earth system models may lead to inadequate representation of lateral movements of water, energy and carbon fluxes, especially when the grid resolution increases. Here a new subbasin-based framework is introduced in the Community Land Model (CLM), which is the land component of the Community Earth System Model (CESM). Local processes are represented assuming each subbasin as a grid cell on a pseudo grid matrix with no significant modifications to the existing CLM modeling structure. Lateral routing of water within and between subbasins is simulated with the subbasin version of a recently-developed physically based routing model, Model for Scale Adaptive River Routing (MOSART). As an illustration, this new framework is implemented in the topographically diverse region of the U.S. Pacific Northwest. The modeling units (subbasins) are delineated from high-resolution Digital Elevation Model while atmospheric forcing and surface parameters are remapped from the corresponding high resolution datasets. The impacts of this representation on simulating hydrologic processes are explored by comparing it with the default (grid-based) CLM representation. In addition, the effects of DEM resolution on parameterizing topography and the subsequent effects on runoff processes are investigated. Limited model evaluation and comparison showed that small difference between the averaged forcing can lead to more significant difference in the simulated runoff and streamflow because of nonlinear horizontal processes. Topographic indices derived from high resolution DEM may not improve the overall water balance, but affect the partitioning between surface and subsurface runoff. More systematic analyses are needed to determine the relative merits of the subbasin representation compared to the commonly used grid-based representation, especially when land surface models are approaching higher resolutions.

Subbasin-based representation, Community Land Mode↗

DOE OSTI2017

Model calibration of a variable refrigerant flow system with a dedicated outdoor air system: A case study

With increased use of variable refrigerant flow (VRF) systems in the U.S. building sector, interests in capability and rationality of various building energy modeling tools to simulate VRF systems are rising. This paper presents the detailed procedures for model calibration of a VRF system with a dedicated outdoor air system (DOAS) by comparing to detailed measured data from an occupancy emulated small office building. The building energy model is first developed based on as-built drawings, and building and system characteristics available. The whole building energy modeling tool used for the study is U.S. DOE’s EnergyPlus version 8.1. The initial model is, then, calibrated with the hourly measured data from the target building and VRF-DOAS system. In a detailed calibration procedures of the VRF-DOAS, the original EnergyPlus source code is modified to enable the modeling of the specific VRF-DOAS installed in the building. After a proper calibration during cooling and heating seasons, the VRF-DOAS model can reasonably predict the performance of the actual VRF-DOAS system based on the criteria from ASHRAE Guideline 14-2014. The calibration results show that hourly CV-RMSE and NMBE would be 15.7% and 3.8%, respectively, which is deemed to be calibrated. As a result, the whole-building energy usage after calibration of the VRF-DOAS model is 1.9% (78.8 kWh) lower than that of the measurements during comparison period.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Predicting High Energy Arcing Fault Zones of Influence for Aluminum Using an Arc Flash Modeling Approach: Evaluation of a model bias, uncertainty, parameter sensitivity and zone of influence estimation

This report documents the development of an arc flash hazard model to calculate the incident energy and zone of influence from high energy arcing faults involving aluminum. The NRC has identified the potential for (HEAFs) involving aluminum to increase the damage zone beyond what is currently postulated in fire probabilistic risk assessment (PRA) methodologies. To estimate the hazard from HEAFs involving aluminum an arc flash model was developed. Differences between the initial model and nuclear power plant (NPP) fire PRA scenarios were identified. Modification of the initial model established from existing literature and test data was used to minimize these differences. The developed model was evaluated against NRC datasets to understand the model prediction and relative uncertainties. Finally, a range of fire PRA zone of influences (ZOI) were developed based on the developed model, target fragility estimates and update HEAF PRA methodology. The results were developed to support an NRC LIC-504 evaluation in tandem with other modeling efforts. The report documents the effort and provides a reference for any future advancements in arc flash modeling.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Process-Oriented Diagnostics: Principles, Practice, Community Development, and Common Standards

Process-oriented diagnostics (PODs) aim to provide feedback for model developers through model analysis based on physical hypotheses. However, the step from a diagnostic based on relationships among variables, even when hypothesis driven, to specific guidance for revising model formulation or parameterizations can be substantial. The POD may provide more information than a purely performance-based metric, but a gap between POD principles and providing actionable information for specific model revisions can remain. Furthermore, in coordinating diagnostics development, there is a trade-off between freedom for the developer, aiming to capture innovation, and near-term utility to the modeling center. Best practices that allow for the former, while conforming to specifications that aid the latter, are important for community diagnostics development that leads to tangible model improvements. Promising directions to close the gap between principles and practice include the interaction of PODs with perturbed physics experiments and with more quantitative process models as well as the inclusion of personnel from modeling centers in diagnostics development groups for immediate feedback during climate model revisions. Examples are provided, along with best-practice recommendations, based on practical experience from the NOAA Model Diagnostics Task Force (MDTF). Common standards for metrics and diagnostics that have arisen from a collaboration between the MDTF and the Department of Energy’s Coordinated Model Evaluation Capability are advocated as a means of uniting community diagnostics efforts.

58 GEOSCIENCES↗

DOE OSTI2021

A Spatially Explicit Individual-Based Modeling Approach to Evaluate the Cumulative Effects of Wind Energy Development on the Greater Sage-Grouse: Sensitivity Analysis and Validation of Key Parameters

To address the need for an approach to evaluate cumulative ecological impacts of wind energy development, particularly those on critical wildlife habitats and species, the authors developed a proof-of-concept, landscape-based, spatially explicit individual-based modeling (IBM) framework for populations of the greater sage-grouse (Centrocercus urophasianus) in Albany County, Wyoming, based on published and other available information on the life history of the species. This sage-grouse IBM estimates the spatial and temporal movements of sage-grouse based on modeled effects of habitat characteristics and developments on sage-grouse condition, survivorship, and reproduction. After completing the initial version of the model, we conducted a series of sensitivity analyses of key model parameters and validation of lek occurrences and spatial distributions to better understand performance of the model relative to observed values of important life history characteristics. The parameter sensitivity analysis was conducted as a series of one-factor-at-a-time tests in which the values of selected parameters were individually varied to evaluate the corresponding effects on model output. We examined the model’s response to changes in parameter values to gain insight into the overall robustness of the model, identify key driver parameters, and initiate qualitative validation. Five functions selected for sensitivity analyses were (1) the rate of change in body condition in relationship to habitat suitability index (HSI) of occupied habitat (condition change rate), (2) the effect of competition between individuals with overlapping home ranges expressed as a percentage reduction in HSI (competition factor), (3) value of condition at which survivorship probability is equal to zero (zero survivorship condition), (4) the relationship between female body condition and clutch size, and (5) the relationship between female body condition and nest success. We varied the parameter values to be tested for the sensitivity analysis around the original value used in the model (i.e., tested values were higher and lower than the model’s original value) to examine the effect of this variation on the predicted output of the model. Model outputs evaluated in the sensitivity analysis included (1) predicted age-class distribution (as measured by the percentage of immature individuals within the population); (2) predicted sex ratio; (3) predicted age-sex class distribution (percent of population in each of six age-sex classes, i.e., male and female juveniles, yearlings, and adults); (4) lifespan; (5) population size; and (6) spatial distribution. Of the five parameters analyzed, condition change rate, survivorship, clutch size, and nest success did not substantially affect any of the evaluated model outputs. For the predicted age-class distribution, the percentage of immature individuals predicted by the model for these four parameters ranged from 61.9% to 65.0%, which was reasonable with respect to the reference values of 51.4 to 57.8% in published studies. The ratio of females to males ranged from 1.09 to 1.14, which was comparable to the reference values of 1.2 to 3.0 presented in an existing study. The predicted mean lifespan ranged from 1.62 to 1.74 years, which appears to be reasonable with respect to the reference values of 0.9 to 1.1 years for sharp-tail grouse and greater prairie chickens presented by published studies. The predicted population size ranged from 1,877 to 3,140. This prediction would be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county. The predicted spatial distribution was not substantially affected by the parameter values examined. In our sensitivity analyses, the only tested parameter that had a noticeable effect on model output was competition factor. Over the range of values tested for this parameter, predicted population size exhibited the largest range (from 1,833 to 4,737) of all parameters tested. As the competition factor increased, the predicted population size decreased. This reflects the effect competition had on the number of individuals that could co occur in high-quality habitat patches. Despite this apparently significant effect, the range of values appears to be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county.

17 WIND ENERGY↗

DOE OSTI2023

Differential Property Prediction: A Machine Learning Approach to Experimental Design in Advanced Manufacturing

Advanced manufacturing techniques have enabled the production of materials with state-of-the-art properties. In many cases however, the development of physics-based models of these techniques lags behind their development in the lab. This means that material and process development proceeds largely via trial and error. This is sub-optimal since experiments are cost-, time-, and labor-intensive. In this work we propose a machine learning framework, differential property classification (DPC), which enables an experimenter to leverage machine learning's unparalleled pattern matching capability to pursue data-driven experimental design. DPC takes two possible experiment parameter sets and outputs a prediction of which will produce a material with a more desirable property specified by the operator. We demonstrate the success of DPC on AA7075 tube manufacturing process and mechanical property data using shear assisted processing and extrusion (ShAPE), an emerging solid phase processing technology. We show that by focusing on the experimenter's need to choose between multiple candidate experimental parameters, we can reframe the challenging regression task of predicting material properties from processing parameters, into a classification task on which machine learning models can achieve good performance.

advanced manufacturing, machine learning, ShAPE↗

NASA NTRS1998

Control of the NASA Langley 16-Foot Transonic Tunnel with the Self-Organizing Feature Map

A predictive, multiple model control strategy is developed based on an ensemble of local linear models of the nonlinear system dynamics for a transonic wind tunnel. The local linear models are estimated directly from the weights of a Self Organizing Feature Map (SOFM). Local linear modeling of nonlinear autonomous systems with the SOFM is extended to a control framework where the modeled system is nonautonomous, driven by an exogenous input. This extension to a control framework is based on the consideration of a finite number of subregions in the control space. Multiple self organizing feature maps collectively model the global response of the wind tunnel to a finite set of representative prototype controls. These prototype controls partition the control space and incorporate experimental knowledge gained from decades of operation. Each SOFM models the combination of the tunnel with one of the representative controls, over the entire range of operation. The SOFM based linear models are used to predict the tunnel response to a larger family of control sequences which are clustered on the representative prototypes. The control sequence which corresponds to the prediction that best satisfies the requirements on the system output is applied as the external driving signal. Each SOFM provides a codebook representation of the tunnel dynamics corresponding to a prototype control. Different dynamic regimes are organized into topological neighborhoods where the adjacent entries in the codebook represent the minimization of a similarity metric which is the essence of the self organizing feature of the map. Thus, the SOFM is additionally employed to identify the local dynamical regime, and consequently implements a switching scheme than selects the best available model for the applied control. Experimental results of controlling the wind tunnel, with the proposed method, during operational runs where strict research requirements on the control of the Mach number were met, are presented. Comparison to similar runs under the same conditions with the tunnel controlled by either the existing controller or an expert operator indicate the superiority of the method.

Motter, Mark A.↗

NASA NTRS1999

Control of the NASA Langley 16-Foot Transonic Tunnel with the Self-Organizing Map

Mark A. Motter↗

NASA NTRS2001

Experiments Developed to Study Microgravity Smoldering Combustion

The overall objective of the Microgravity Smoldering Combustion (MSC) research program is to understand and predict smoldering combustion under normal and microgravity (near-zero-gravity) conditions to help prevent and control smolder-originated fires, in both environments. Smoldering is defined as a nonflaming, self-sustaining, propagating, exothermic surface reaction. If a material is sufficiently permeable, smoldering is not confined to its outer surface, but can propagate as a reaction wave through the interior of the material. The MSC program will accomplish its goals by conducting smolder experiments on the ground and in a space-based laboratory, and developing theoretical models of the process. Space-based experiments are necessary because smoldering is a very slow process and, consequently, its study in a microgravity environment requires extended periods of time that can only be achieved in space. Smoldering can occur in a variety of processes ranging from the smolder of porous insulating materials to underground coal combustion. Many materials can sustain smoldering, including wood, cloth, foams, tobacco, other dry organic materials, and charcoal. The ignition, propagation, transition to flaming, and extinction of the smolder reaction are controlled by complex, thermochemical mechanisms that are not well understood. As with many forms of combustion, gravity affects the availability of the oxidizer and the transport of heat, and therefore, the rate of combustion. The smoldering combustion of porous materials has been studied both experimentally and theoretically, usually in the context of fire safety. Smoldering encompasses a number of fundamental processes, including heat and mass transfer in a porous media; endothermic pyrolysis of combustible material; ignition, propagation, and extinction of heterogeneous exothermic reactions at the solid-gas pore interface; and the onset of gas phase reactions (flaming) from existing surface reactions. Smoldering presents a serious fire risk because the combustion can propagate slowly in a material's interior and go undetected for long periods of time. It typically yields a substantially higher conversion of fuel to toxic compounds than does flaming (though more slowly), and may undergo a sudden transition to flaming.

Vergilii, Franklin↗

DOE OSTI2017

Oxidation kinetics for conversion of U 3 O 8 to ε-UO 3 with NO 2

The oxidation kinetics of U 3 O 8 powder to ε-UO 3 in an NO 2 environment was measured by in situ x-ray diffraction (XRD). Experiments were performed at temperatures of 195, 210, 235, and 250°C using a custom designed and fabricated sample isolation stage. Data were refined to quantify phase fractions using a newly proposed structure for the ε-UO 3 polymorph. The kinetics data were modeled using a shrinking core approach. A proposed two-step reaction process is presented based on the developed models.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

Tools for Assessing Performance Project: FY2021 Quarter 4 Report

The rotatable building located at Texas Tech’s Reese Technology Center is approximately 14 m wide (width being defined as more normal to the wind than parallel), 9 m long (aligned more with the wind than perpendicular), and 4 m tall. By placing 29 sonic anemometers downwind of the building, see Fig. 1, this facility provided a chance to collect data concerning both the wake velocity deficit distribution in the downstream and crosssteam directions (relative to the mean wind) behind an isolated building. A preliminary comparison between this data and the recently- developed fast-running diffusive wake model, which was developed based on wind tunnel and LES (performed with JOULES) simulations, for the purpose of either validating this model of understanding potential persistent differences between the idealized wind tunnel or LES conditions and those of full-scale real world phenomena. For this preliminary exploration, we utilized the diffusive wake model implemented in the QUIC model.

42 ENGINEERING↗

NASA NTRS2009

Icing Branch Current Research Activities in Icing Physics

Current development: A grid block transformation scheme which allows the input of grids in arbitrary reference frames, the use of mirror planes, and grids with relative velocities has been developed. A simple ice crystal and sand particle bouncing scheme has been included. Added an SLD splashing model based on that developed by William Wright for the LEWICE 3.2.2 software. A new area based collection efficiency algorithm will be incorporated which calculates trajectories from inflow block boundaries to outflow block boundaries. This method will be used for calculating and passing collection efficiency data between blade rows for turbo-machinery calculations.

Vargas, Mario↗