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DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗

DOE OSTI2024

Emulator-Based Bayesian Calibration of the CISNET Colorectal Cancer Models

Purpose To calibrate Cancer Intervention and Surveillance Modeling Network (CISNET)'s SimCRC, MISCAN-Colon, and CRC-SPIN simulation models of the natural history colorectal cancer (CRC) with an emulator-based Bayesian algorithm and internally validate the model-predicted outcomes to calibration targets.Methods We used Latin hypercube sampling to sample up to 50,000 parameter sets for each CISNET-CRC model and generated the corresponding outputs. We trained multilayer perceptron artificial neural networks (ANNs) as emulators using the input and output samples for each CISNET-CRC model. We selected ANN structures with corresponding hyperparameters (i.e., number of hidden layers, nodes, activation functions, epochs, and optimizer) that minimize the predicted mean square error on the validation sample. We implemented the ANN emulators in a probabilistic programming language and calibrated the input parameters with Hamiltonian Monte Carlo-based algorithms to obtain the joint posterior distributions of the CISNET-CRC models' parameters. We internally validated each calibrated emulator by comparing the model-predicted posterior outputs against the calibration targets.Results The optimal ANN for SimCRC had 4 hidden layers and 360 hidden nodes, MISCAN-Colon had 4 hidden layers and 114 hidden nodes, and CRC-SPIN had 1 hidden layer and 140 hidden nodes. The total time for training and calibrating the emulators was 7.3, 4.0, and 0.66 h for SimCRC, MISCAN-Colon, and CRC-SPIN, respectively. The mean of the model-predicted outputs fell within the 95% confidence intervals of the calibration targets in 98 of 110 for SimCRC, 65 of 93 for MISCAN, and 31 of 41 targets for CRC-SPIN.Conclusions Using ANN emulators is a practical solution to reduce the computational burden and complexity for Bayesian calibration of individual-level simulation models used for policy analysis, such as the CISNET CRC models. In this work, we present a step-by-step guide to constructing emulators for calibrating 3 realistic CRC individual-level models using a Bayesian approach.

artificial neural networks↗

NASA NTRS2005

Entry Abort Determination Using Non-Adaptive Neural Networks for Mars Precision Landers

The 2009 Mars Science Laboratory (MSL) will attempt the first precision landing on Mars using a modified version of the Apollo Earth entry guidance program. The guidance routine, Entry Terminal Point Controller (ETPC), commands the deployment of a supersonic parachute after converging the range to the landing target. For very dispersed cases, ETPC may not converge the range to the target and safely command parachute deployment within Mach number and dynamic pressure constraints. A full-lift up abort can save 85% of these failed trajectories while abandoning the precision landing objective. Though current MSL requirements do not call for an abort capability, an autonomous abort capability may be desired, for this mission or future Mars precision landers, to make the vehicle more robust. The application of artificial neural networks (NNs) as an abort determination technique was evaluated by personnel at the National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC). In order to implement an abort, a failed trajectory needs to be recognized in real time. Abort determination is dependent upon several trajectory parameters whose relationships to vehicle survival are not well understood, and yet the lander must be trained to recognize unsafe situations. Artificial neural networks (NNs) provide a way to model these parameters and can provide MSL with the artificial intelligence necessary to independently declare an abort. Using the 2009 Mars Science Laboratory (MSL) mission as a case study, a non-adaptive NN was designed, trained and tested using Monte Carlo simulations of MSL descent and incorporated into ETPC. Neural network theory, the development history of the MSL NN, and initial testing with severe dust storm entry trajectory cases are discussed in Reference 1 and will not be repeated here. That analysis demonstrated that NNs are capable of recognizing failed descent trajectories and can significantly increase the survivability of MSL for very dispersed cases. NN testing was then broadened to evaluate fully dispersed entry trajectories. The NN correctly classified 99.7% of descent trajectories as abort or nonabort and reduced the probability of an unsafe parachute deployment by 83%. This second, broader testing phase is discussed in this paper.

Graybeal, Sarah R.↗

DOE OSTI2024

Accelerating the design of lattice structures using machine learning

Lattices remain an attractive class of structures due to their design versatility; however, rapidly designing lattice structures with tailored or optimal mechanical properties remains a significant challenge. With each added design variable, the design space quickly becomes intractable. To address this challenge, research efforts have sought to combine computational approaches with machine learning (ML)-based approaches to reduce the computational cost of the design process and accelerate mechanical design. While these efforts have made substantial progress, significant challenges remain in (1) building and interpreting the ML-based surrogate models and (2) iteratively and efficiently curating training datasets for optimization tasks. Here, we address the first challenge by combining ML-based surrogate modeling and Shapley additive explanation (SHAP) analysis to interpret the impact of each design variable. We find that our ML-based surrogate models achieve excellent prediction capabilities (R 2 > 0.95) and SHAP values aid in uncovering design variables influencing performance. We address the second challenge by utilizing active learning-based methods, such as Bayesian optimization, to explore the design space and report a 5 × reduction in simulations relative to grid-based search. Collectively, these results underscore the value of building intelligent design systems that leverage ML-based methods for uncovering key design variables and accelerating design.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Foundational Dataset for Developing Large-Sample Stream Temperature Models in the Conterminous United States

This dataset provides inputs, evaluation results, and trained weights from a large-sample Long Short-Term Memory (LSTM) model designed to predict daily stream temperatures across unregulated river reaches in the conterminous United States (CONUS). It includes dynamic meteorological and hydrologic forcings, static physiographic attributes, and model outputs from cross-validation experiments spanning 300 basins. It supports reproducible modeling, direct application for new basins, and provides data suitable for integration with reservoir and river simulations under current and future climates. It contains two .zip files described below · RQ-AI_runs.zip: Model outputs from 10-fold cross-validation experiments, including observed and predicted daily stream temperatures, along with test performance metrics for water years 2017–2019. Two versions are included: 1. Model trained and validated using subbasin-area weighted dynamic features. 2. Model trained and validated using whole-basin area weighted dynamic features. · RQ-AI_inputs.zip: Collection of all formatted dynamic and static predictor datasets (meteorological, hydrologic, and physiographic features) used in model training and analysis. Detailed instructions and data structure is held at the following GitLab repository: https://code.ornl.gov/tempwise/training.

Gomez-Velez, Jesus [Oak Ridge National Laboratory ↗

NASA NTRS2022

Predicting Unreinforced Fabric Mechanical Behavior with Recurrent Neural Networks

Unreinforced woven fabrics are widely employed in various high-performance applications, including parachute deployment systems, airbags, and ballistic armor. The analysis of such materials is inherently complex due to the multiscale structure of these materials, and the dependence of macroscale behavior on changes that occur at lower scales. Previously, NASA’s Multiscale Analysis Tool (NASMAT) showed its capability in predicting unreinforced fabric behavior at the macroscale by capturing finite rotations that occur at the mesoscale. Though effective, the tool can face high computational cost for large, complex problems, motivating the need for the development of a surrogate model that can capture the same behavior. A recurrent neural network (RNN) was developed and trained on virtual NASMAT data to mimic the physics-based solutions while improving the computational runtime. The architecture of the RNN to best simulate the fabric behavior was carefully crafted based on heuristic knowledge of predicting physics-based temporal data, manual hyperparameter case studies, and Hyperband optimization.. The resultant model was able to predict a variety of stress-strain curves for fabrics with different mesoscale geometries, and was further validated by comparing to experimental data for the K706 style Kevlar plain-weave fabric, demonstrating the ability of the model to effectively capture the geometric changes in the fabric without explicitly calculating them, as is done in NASMAT. Furthermore, the tool showed its ability to improve on the runtime by a factor of 10 for fabric solutions compared to the multiscale tool, which would further enable the simulation of complex loading scenarios on unreinforced fabrics.

Fabric↗

NASA NTRS2020

The GGCMI Phase 2 emulators: global gridded crop model responses to changes in CO2, temperature, water, and nitrogen (version 1.0)

Statistical emulation allows combining advantageous features of statistical and process-based crop models for understanding the effects of future climate changes on crop yields. We describe here the development of emulators for nine process-based crop models and five crops using output from the Global Gridded Model Intercomparison Project (GGCMI) Phase 2. The GGCMI Phase 2 experiment is designed with the explicit goal of producing a structured training dataset for emulator development that samples across four dimensions relevant to crop yields: atmospheric carbon dioxide (CO2) concentrations, temperature, water supply, and nitrogen inputs (CTWN). Simulations are run under two different adaptation assumptions: that growing seasons shorten in warmer climates, and that cultivar choice allows growing seasons to remain fixed. The dataset allows emulating the climatological-mean yield response of all models with a simple polynomial in mean growing-season values. Climatological-mean yields are a central metric in climate change impact analysis; we show here that they can be captured without relying on interannual variations. In general, emulation errors are negligible relative to differences across crop models or even across climate model scenarios; errors become significant only in some marginal lands where crops are not currently grown. We demonstrate that the resulting GGCMI emulators can reproduce yields under realistic future climate simulations, even though the GGCMI Phase 2 dataset is constructed with uniform CTWN offsets, suggesting that the effects of changes in temperature and precipitation distributions are small relative to those of changing means. The resulting emulators therefore capture relevant crop model responses in a lightweight, computationally tractable form, providing a tool that can facilitate model comparison, diagnosis of interacting factors affecting yields, and integrated assessment of climate impacts.

James A Franke↗

DOE OSTI2024

Automated Gold Nanorod Spectral Morphology Analysis Pipeline

The development of a colloidal synthesis procedure to produce nanomaterials with high shape and size purity is often a time-consuming, iterative process. This is often due to quantitative uncertainties in the required reaction conditions and the time, resources, and expertise intensive characterization methods required for quantitative determination of nanomaterial size and shape. Absorption spectroscopy is often the easiest method for colloidal nanomaterial characterization. However, due to the lack of a reliable method to extract nanoparticle shapes from absorption spectroscopy, it is generally treated as a more qualitative measure for metal nanoparticles. This work demonstrates a gold nanorod (AuNR) spectral morphology analysis tool, called AuNR-SMA, which is a fast and accurate method to extract quantitative structural information from colloidal AuNR absorption spectra. To demonstrate the practical utility of this model, we apply it to three distinct applications. First, we demonstrate this model's utility as an automated analysis tool in a high-throughput AuNR synthesis procedure by generating quantitative size information from optical spectra. Second, we use the predictions generated by this model to train a machine learning model to predict the resulting AuNR size distributions under specified reaction conditions. Third, we apply this model to spectra extracted from the literature where no size distributions are reported and impute unreported quantitative information on AuNR synthesis. This approach can potentially be extended to any other nanocrystal system where absorption spectra are size dependent, and accurate numerical simulation of absorption spectra is possible. In addition, this pipeline could be integrated into automated synthesis apparatuses to provide interpretable data from simple measurements, help explore the synthesis science of nanoparticles in a rational manner, or facilitate closed-loop workflows.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Threshold altitude resulting in decompression sickness

A review of case reports, hypobaric chamber training data, and experimental evidence indicated that the threshold for incidence of altitude decompression sickness (DCS) was influenced by various factors such as prior denitrogenation, exercise or rest, and period of exposure, in addition to individual susceptibility. Fitting these data with appropriate statistical models makes it possible to examine the influence of various factors on the threshold for DCS. This approach was illustrated by logistic regression analysis on the incidence of DCS below 9144 m. Estimations using these regressions showed that, under a noprebreathe, 6-h exposure, simulated EVA profile, the threshold for symptoms occurred at approximately 3353 m; while under a noprebreathe, 2-h exposure profile with knee-bends exercise, the threshold occurred at 7925 m.

Kumar, K. V.↗

DOE OSTI2025

Fundamental microscopic properties as predictors of large-scale quantities of interest: Validation through grain boundary energy trends

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. Here, we propose that such correlations can be efficiently discovered through simulations utilizing approximate interatomic potentials (IPs), which serve as an ensemble of “synthetic materials”. As a proof of principle we build a regression model relating canonical properties to the symmetric tilt grain boundary (GB) energy curves in face-centered cubic crystals, characterized by the scaling factor in the universal lattice matching model of Runnels et al. (2016), which we take to be our QoI. Our analysis recovers known correlations of GB energy to other properties and discovers new ones. We also demonstrate, using available density functional theory (DFT) GB energy data, that the regression model constructed from IP data is consistent with DFT results, confirming the assumption that the IPs and DFT belong to same statistical pool and thereby validating the approach. Regression models constructed in this fashion can be used to predict large-scale QoIs based on first-principles data and provide a general method for training IPs for QoIs beyond the scope of first-principles calculations.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Machine learning aided line intensity ratio method for helium–hydrogen mixed recombining plasmas

The helium line intensity ratio (LIR) with the help of a collisional radiative (CR) model has long been used to measure the electron density, n e , and temperature, T e , and its potential and limitations for fusion applications have been discussed. However, it has been reported that the CR model approach leads to deviations in helium–hydrogen mixed plasmas and/or recombining plasmas. In this study, a machine learning (ML) aided LIR method is used to measure n e and T e from spectroscopic data of helium–hydrogen mixed recombining plasmas in the divertor simulator Magnum-PSI. To analyze mixed plasmas, which have more complex spectral shapes, the spectroscopy data were used directly for training instead of separating the intensities of each line. Finally, it is shown that the ML approach can provide a robust and simpler analysis method to deduce n e and T e from the visible emissions in helium–hydrogen mixed plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2018

Software Development and Testing Support for the Avionics Systems Telemetry Tool Suite

The Customer Avionics Interface Development and Analysis (CAIDA) team helps to provide modeling and simulation software for the verification of the Launch Control System (LCS). With a new iteration of telemetry tools being developed, extensive work must be done to ensure features are implemented in an efficient manner. The authors worked to develop new functionalities in the telemetry tools, update documentation, and perform various tests on the CAIDA Advanced Telemetry Tool (CATT). This was accomplished with Python through built-in library frameworks. In addition, work needed to be performed to set up a training document for new engineers and interns joining the team in the future. The outcome of this internship was the completion of several new features, unit and functional tests on CATT, thorough documentation, and a developer’s guide to programming under CAIDA.

Negron-Martinez, Antonio Jose↗

NASA NTRS2000

Design and Analysis of Precise Pointing Systems

The mathematical models of Glovebox Integrated Microgravity Isolation Technology (g- LIMIT) dynamics/control system, which include six degrees of freedom (DOF) equations of motion, mathematical models of position sensors, accelerometers and actuators, and acceleration and position controller, were developed using MATLAB and TREETOPS simulations. Optimal control parameters of G-LIMIT control system were determined through sensitivity studies and its performance were evaluated with the TREETOPS model of G-LIMIT dynamics and control system. The functional operation and performance of the Tektronix DTM920 digital thermometer were studied and the inputs to the crew procedures and training of the DTM920 were documented.

Kim, Young K.↗

NASA NTRS1991

Pattern-recognition techniques applied to performance monitoring of the DSS 13 34-meter antenna control assembly

The results of applying pattern recognition techniques to diagnose fault conditions in the pointing system of one of the Deep Space network's large antennas, the DSS 13 34-meter structure, are discussed. A previous article described an experiment whereby a neural network technique was used to identify fault classes by using data obtained from a simulation model of the Deep Space Network (DSN) 70-meter antenna system. Described here is the extension of these classification techniques to the analysis of real data from the field. The general architecture and philosophy of an autonomous monitoring paradigm is described and classification results are discussed and analyzed in this context. Key features of this approach include a probabilistic time-varying context model, the effective integration of signal processing and system identification techniques with pattern recognition algorithms, and the ability to calibrate the system given limited amounts of training data. Reported here are recognition accuracies in the 97 to 98 percent range for the particular fault classes included in the experiments.

Mellstrom, J. A.↗

NASA NTRS2002

Prediction of Aerodynamic Coefficients using Neural Networks for Sparse Data

Basic aerodynamic coefficients are modeled as functions of angles of attack and sideslip with vehicle lateral symmetry and compressibility effects. Most of the aerodynamic parameters can be well-fitted using polynomial functions. In this paper a fast, reliable way of predicting aerodynamic coefficients is produced using a neural network. The training data for the neural network is derived from wind tunnel test and numerical simulations. The coefficients of lift, drag, pitching moment are expressed as a function of alpha (angle of attack) and Mach number. The results produced from preliminary neural network analysis are very good.

Rajkumar, T.↗

NASA NTRS2005

Improvements in Virtual Sensors: Using Spatial Information to Estimate Remote Sensing Spectra

Various instruments are used to create images of the Earth and other objects in the universe in a diverse set of wavelength bands with the aim of understanding natural phenomena. Sometimes these instruments are built in a phased approach, with additional measurement capabilities added in later phases. In other cases, technology may mature to the point that the instrument offers new measurement capabilities that were not planned in the original design of the instrument. In still other cases, high resolution spectral measurements may be too costly to perform on a large sample and therefore lower resolution spectral instruments are used to take the majority of measurements. Many applied science questions that are relevant to the earth science remote sensing community require analysis of enormous amounts of data that were generated by instruments with disparate measurement capabilities. In past work [1], we addressed this problem using Virtual Sensors: a method that uses models trained on spectrally rich (high spectral resolution) data to "fill in" unmeasured spectral channels in spectrally poor (low spectral resolution) data. We demonstrated this method by using models trained on the high spectral resolution Terra MODIS instrument to estimate what the equivalent of the MODIS 1.6 micron channel would be for the NOAA AVHRR2 instrument. The scientific motivation for the simulation of the 1.6 micron channel is to improve the ability of the AVHRR2 sensor to detect clouds over snow and ice. This work contains preliminary experiments demonstrating that the use of spatial information can improve our ability to estimate these spectra.

Oza, Nikunj C.↗

NASA NTRSDate not supplied

Isolator Shock Train Response to Dual-Mode Scramjet Throttling-Like Forcing

Typical dual-mode scramjet designs employ an isolator component situated between the inlet and combustor. The isolator fluidically buffers the inlet from the combustor via the formation of a shock train, an interconnected series of shock-boundary layer interactions. The isolator is required during ramjet-engine operation and at the lower edges of the scramjet operational envelope. In an operational engine, transient behavior imposes fluidic dynamics due to attitude adjustments, combustor throttling, aberrant resonances within the combustor, etc. To accommodate these transients, the shock train adjusts on both temporal and spatial scales. Sufficiently large downstream pressure increases in the combustor play a critical role during unstart, whereby strong compression waves propagate upstream in the isolator to ultimately force the shock train out the inlet, if it cannot stabilize to the pressure increase. This critically reduces the engine mass flow rate, potentially causing a catastrophic reduction in thrust and loss of the vehicle. A nearly instantaneous unstart can, in principle, be predicted by a ratio of the normal shock pressure jump in an inviscid isolator. However, lower-magnitude perturbations, below this bound, also induce unstarts. Understanding the transient behavior inherent in unsteady isolator operation is critical to reducing safety margin in isolator length and refining engine control algorithms to improve engine performance. The Isolator Dynamics Research Lab (IDRL) is a cold-flow, direct-connect isolator facility ideal for assessing the fundamental fluid dynamics of shock trains. The internal flow of a scramjet isolator is modeled using a 2D, symmetric Mach 2.5 nozzle followed by a 695 mm long, 25.4x50.8 mm rectangular isolator test section. A blockage cone on a high-speed ball screw actuator downstream of the isolator is pulsed to simulate the throttling behavior in an operational combustor. Wall flush high-speed static pressure transducers detect the streamwise shock train within the isolator. Time delays between the onset of the throttling and the response motion of the shock train are analyzed to assess the controlling scales and parameters. From this analysis, the response time of the isolator shock train system is found to depend primarily on the isolator back pressure time-rate-of-change but quickly saturates to a maximum propagation speed along the isolator. These results inform dual-mode scramjet engine designers of the critical parameters and limits of an unstart resistant engine.

scramjet↗

NASA NTRS2016

Clinical Outcome Metrics for Optimization of Robust Training

Introduction: The emphasis of this research is on the Human Research Program (HRP) Exploration Medical Capability's (ExMC) "Risk of Unacceptable Health and Mission Outcomes Due to Limitations of In-Flight Medical Capabilities." Specifically, this project aims to contribute to the closure of gap ExMC 2.02: We do not know how the inclusion of a physician crew medical officer quantitatively impacts clinical outcomes during exploration missions. The experiments are specifically designed to address clinical outcome differences between physician and non-physician cohorts in both near-term and longer-term (mission impacting) outcomes. Methods: Medical simulations will systematically compare success of individual diagnostic and therapeutic procedure simulations performed by physician and non-physician crew medical officer (CMO) analogs using clearly defined short-term (individual procedure) outcome metrics. In the subsequent step of the project, the procedure simulation outcomes will be used as input to a modified version of the NASA Integrated Medical Model (IMM) to analyze the effect of the outcome (degree of success) of individual procedures (including successful, imperfectly performed, and failed procedures) on overall long-term clinical outcomes and the consequent mission impacts. The procedures to be simulated are endotracheal intubation, fundoscopic examination, kidney/urinary ultrasound, ultrasound-guided intravenous catheter insertion, and a differential diagnosis exercise. Multiple assessment techniques will be used, centered on medical procedure simulation studies occurring at 3, 6, and 12 months after initial training (as depicted in the following flow diagram of the experiment design). Discussion: Analysis of procedure outcomes in the physician and non-physician groups and their subsets (tested at different elapsed times post training) will allow the team to 1) define differences between physician and non-physician CMOs in terms of both procedure performance (pre-IMM analysis) and overall mitigation of the mission medical impact (IMM analysis); 2) refine the procedure outcome and clinical outcome metrics themselves; 3) refine or develop innovative medical training products and solutions to maximize CMO performance; and 4) validate the methods and products of this experiment for operational use in the planning, execution, and quality assurance of the CMO training process The team has finalized training protocols and developed a software training/testing tool in collaboration with Butler Graphics (Detroit, MI). In addition to the "hands on" medical procedure modules, the software includes a differential diagnosis exercise (limited clinical decision support tool) to evaluate the diagnostic skills of participants. Human subject testing will occur over the next year.

Ebert, D.↗