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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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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A predictive discrete-continuum multiscale model of plasticity with quantified uncertainty

Multiscale models of materials, consisting of upscaling discrete simulations to continuum models, are unique in their capability to simulate complex materials behavior. The fundamental limitation in multiscale models is the presence of uncertainty in the computational predictions delivered by them. In this work, a sequential multiscale model has been developed, incorporating discrete dislocation dynamics (DDD) simulations and a strain gradient plasticity (SGP) model to predict the size effect in plastic deformations of metallic micro-pillars. The DDD simulations include uniaxial compression of micro-pillars with different sizes and over a wide range of initial dislocation densities and spatial distributions of dislocations. An SGP model is employed at the continuum level that accounts for the size-dependency of flow stress and hardening rate. Sequences of uncertainty analyses have been performed to assess the predictive capability of the multiscale model. The variance-based global sensitivity analysis determines the effect of parameter uncertainty on the SGP model prediction. The multiscale model is then constructed by calibrating the continuum model using the data furnished by the DDD simulations. A Bayesian calibration method is implemented to quantify the uncertainty due to microstructural randomness in discrete dislocation simulations (density and spatial distribution of dislocations) on the macroscopic continuum model prediction (size effect in plastic deformation). Here, the outcomes of this study indicate that the discrete-continuum multiscale model can accurately simulate the plastic deformation of micro-pillars, despite the significant uncertainty in the DDD results. Additionally, depending on the macroscopic features represented by the DDD simulations, the SGP model can reliably predict the size effect in plasticity responses of the micropillars with below 10% of error.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties

The chemical properties of oils are vital in the design of microemulsion systems. The hydrophilic–lipophilic difference equation used to predict microemulsions’ phase behavior expresses the oils’ physiochemical properties as the equivalent alkane carbon number (EACN). The experimental determination of EACN requires knowledge of the temperature dependence of the microemulsion system and the effects of different surfactant concentrations. Thus, the experimental determination is time-intensive and tedious, requiring days to months for proper separations. Furthermore, the experiments require high purity of chemicals because microemulsions are sensitive to impurities. Our work focuses on the quick and reliable predictions of the EACN with machine learning (ML) models. Due to the immaturity of ML chemical predictions, we compare three graph neural networks (GNNs) and a gradient-boosted tree algorithm, known as XGBoost. The GNNs use the molecular structures represented as simplified molecular-input line-entry system (SMILES) codes for the initial input, which allows us to assess whether geometry optimization is necessary for reliable results. The XGBoost model also begins with the SMILES representations of the molecules but uses molecular descriptors instead of geometry optimizations. As a result, the best model tested (crystal graph convolutional neural network with Merck molecular force field-94) has an error of 1.15 EACN units of the true EACN for unknown data with the errors skewed toward zero and an R² score of 0.9

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Materials in Extremes [Slides]

Goals: Realization of advanced predictive models that capture aspects of processing structure-properties-performance (PSPP) in ways that build on scale bridging, data science, and transformational physics insights from experiments; Based on a robust and seamless integration of sample manufacturing, characterization (pre- and post-mortem), theory and simulation, and novel experiments; Ultimately we want to be able to reliably predict performance, and control the functionality of materials in extreme environments.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Probabilistic Analysis of Impact of Wake Vortices on Closely-Spaced Parallel Approaches

One of the primary constraints on the capacity of the nation's air transportation system is the landing capacity of its largest airports. Many airports with closely spaced parallel runways suffer a severe runway acceptance rate when the weather conditions do not allow full utilization of these parallel runways. The present requirement for simultaneous independent landings in Instrument Meteorological Conditions, IMC, is at least 4300 feet of lateral runway spacing (as close as 3000 feet for runways with a Precision Runway Monitor). Operations in Visual Meteorological Conditions, VMC, to Closely Spaced Parallel Approaches only require a lateral runway spacing greater than 750 feet. A study by Hardy and Lewis integrated and extended earlier studies and concepts in lateral traffic separation, longitudinal station keeping, wake prediction, wake display, and the concepts of R N P into a preliminary system concept for Closely Spaced Parallel Approaches in IMC. This system allows IMC airport acceptance rates to approach those for VMC. The system concept that was developed, presented traffic and wake information on the NAVigation Display, NAV, and developed operational procedures for a mix of conventional and Runway Independent Aircraft with different approach speeds to Closely Spaced Parallel Runways. This paper first describes some improvements made on the technology needed to better predict and formulate a probabilistic representation for the time-dependent motion and spreading of the hazardous region associated with the lift-generated vortex wakes of preceding aircraft. In this way, the time at which the vortex wakes of leading aircraft intrude into the airspace of adjacent flight-corridor/runway combinations can be more reliably predicted. Such a prediction is needed because it determines restraints to be placed on in-trail separation distances; or, the allowable time intervals between aircraft executing nearly simultaneous landings or takeoffs on very closely-spaced runways. Improved estimates of wake spreading are achieved by inclusion of representations in the equations for wake spreading due to ambient turbulence and due to the long-wave instability of a vortex pair. Wake motion and spreading due to the time-averaged wind and its variations with time, are retained. The more detailed representation of wake spreading presented here permits the development of probabilistically-based uncertainty estimates for wake spreading. Measurements needed within actual aircraft wake vortices to validate and support this analysis are also described. The second part of the paper uses the improvements in the accuracy of the location of wake vortices to extend the preliminary system concept for Closely Spaced Parallel Approaches described earlier with more robust operational procedures. Additionally, improvements in longitudinal station keeping, wake display, and risk assessment methodologies are incorporated and described.

Hardy, Gordon H.↗
DOE OSTI2025

Latent space mapping: Revolutionizing predictive models for divertor plasma detachment control

The inherent complexity of boundary plasma, characterized by multi-scale and multi-physics challenges, has historically restricted high-fidelity simulations to scientific research due to their intensive computational demands. Consequently, routine applications such as discharge control and scenario development have relied on faster but less accurate empirical methods. This work introduces DivControlNN, a novel machine-learning-based surrogate model designed to address these limitations by enabling quasi-real-time predictions (i.e., ~ 0.2 ms) of boundary and divertor plasma behavior. Trained on over 70,000 2D UEDGE simulations from KSTAR tokamak equilibria, DivControlNN employs latent space mapping to efficiently represent complex divertor plasma states, achieving a computational speed-up of over 10 8 compared to traditional simulations while maintaining a relative error below 20% for key plasma property predictions. During the 2024 KSTAR experimental campaign, a prototype detachment control system powered by DivControlNN successfully demonstrated detachment control on its first attempt, even for a new tungsten divertor configuration and without any fine-tuning. These results highlight the transformative potential of DivControlNN in overcoming diagnostic challenges in future fusion reactors by providing fast, robust, and reliable predictions for advanced integrated control systems.

Artificial neural networks↗
DOE OSTI2022

Six Machine-Learning Methods for Predicting Hospital-Stay Duration for Patients with Sepsis: A Comparative Study

Sepsis is a life-threatening medical condition that, if not treated promptly, can result in tissue damage, organ failure, and death. According to the Centers for Disease Control, about 270,000 individuals die of sepsis in the US each year. Further, sepsis expenditures accounted for 13% of total US hospital costs in 2013, totaling more than $24 billion. Our project objectives were to determine if Machine Learning algorithms could reliably predict hospital stay duration for patients with sepsis. The data set we used has been de-identified and is freely available through the BupaR package. The data includes 1050 cases, 15214 events, and 16 types of actions related to sepsis patient care. First, we used process mining to determine how long each patient was in the hospital. Using BupaR’s functions, we created several process model graphs. These process models depict the movement of patients at a hospital and provide duration data for each patent case. Second, we identified outlier data and created two dataset versions: one with and one without outliers. We then applied the following analysis methods: Linear Regression, Random Forest, K-Nearest Neighbors, Neural Networks, XGBoost, and lightGBM. We compared the model validations for the six machine learning models using the same data-splitting method. We found that the XGBoost model had the best prediction accuracy of 73.9 percent for cases with outliers, and 79 percent for cases without outliers. We also found that the lightGBM model had the lowest mean absolute error between prediction and actual duration in days with 3.66 days for the case with outliers, and 2.4 days for the case without outliers. These two models outperformed the other four models. This work will be enhanced in the future by exploring new prediction algorithms and comparing them with the results of this study.

Chen, Lingtao↗
DOE OSTI2025

Computational Prediction of Infrasound Arrival Times and Directions from Stationary and Moving Impulsive Sources

This report addresses the need to predict infrasound signal arrival times and back azimuths at monitoring stations, enabling more focused and efficient searches within recorded waveform data. The primary challenge is estimating expected signal arrival windows for stationary and moving acoustic sources, such as chemical explosions, volcanic eruptions, meteoroids, and spacecraft re-entry events. To address this challenge, a reproducible methodology is described that uses simplified propagation speeds for boundary layer, tropospheric, stratospheric, and thermospheric atmospheric waveguides. While the Python source code itself is not freely available, this document provides detailed, step-by-step instructions, and equations enabling users to replicate and adapt the method independently. The method reliably predicts signal arrival intervals and back azimuths, thereby supporting rapid detection and accurate interpretation of infrasound events. Results demonstrate that this method effectively identifies plausible signal arrival intervals and directions, facilitating faster event detection and more reliable interpretation. This methodology directly supports atmospheric monitoring, planetary defense, and forensic analysis of explosive atmospheric events.

47 OTHER INSTRUMENTATION↗
NASA NTRS2010

A Critique of a Phenomenological Fiber Breakage Model for Stress Rupture of Composite Materials

Stress rupture is not a critical failure mode for most composite structures, but there are a few applications where it can be critical. One application where stress rupture can be a critical design issue is in Composite Overwrapped Pressure Vessels (COPV's), where the composite material is highly and uniformly loaded for long periods of time and where very high reliability is required. COPV's are normally required to be proof loaded before being put into service to insure strength, but it is feared that the proof load may cause damage that reduces the stress rupture reliability. Recently, a fiber breakage model was proposed specifically to estimate a reduced reliability due to proof loading. The fiber breakage model attempts to model physics believed to occur at the microscopic scale, but validation of the model has not occurred. In this paper, the fiber breakage model is re-derived while highlighting assumptions that were made during the derivation. Some of the assumptions are examined to assess their effect on the final predicted reliability.

Reeder, James R.↗
NASA NTRS2023

CME Propagation Through the Heliosphere: Status and Future of Observations and Model Development

The ISWAT (International Space Weather Action Teams) heliosphere clusters H1 and H2 have a focus on interplanetary space and its characteristics, especially on the large-scale co-rotating and transient structures impacting Earth. Solar wind stream interaction regions, generated by the interaction between high-speed solar wind originating in large-scale open coronal magnetic fields and slower solar wind from closed magnetic fields, are regions of compressed plasma and magnetic field followed by high-speed streams that recur at the ~27 day solar rotation period. Short-term reconfigurations of the lower coronal magnetic field generate flare emissions and provide the energy to accelerate enormous amounts of magnetised plasma and particles in the form of coronal mass ejections into interplanetary space. The dynamic interplay between these phenomena changes the configuration of interplanetary space on various temporal and spatial scales which in turn influences the propagation of individual structures. While considerable efforts have been made to model the solar wind, we outline the limitations arising from the rather large uncertainties in parameters inferred from observations that make reliable predictions of the structures impacting Earth difficult. Moreover, the increased complexity of interplanetary space as solar activity rises in cycle 25 is likely to pose a challenge to these models. Combining observational and modeling expertise will extend our knowledge of the relationship between these different phenomena and the underlying physical processes, leading to improved models and scientific understanding and more-reliable space-weather forecasting. The current paper summarizes the efforts and progress achieved in recent years, identifies open questions, and gives an outlook for the next 5–10 years. It acts as basis for updating the existing COSPAR roadmap by Schrijver et al. (2015), as well as providing a useful and practical guide for peer-users and the next generation of space weather scientists.

Space weather↗
DOE OSTI2021

Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike RBD and human ACE2

The association of the receptor binding domain (RBD) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein with human angiotensin-converting enzyme 2 (hACE2) represents the first required step for cellular entry. SARS-CoV-2 has continued to evolve with the emergence of several novel variants, and amino acid changes in the RBD have been implicated with increased fitness and potential for immune evasion. Reliably predicting the effect of amino acid changes on the ability of the RBD to interact more strongly with the hACE2 can help assess the implications for public health and the potential for spillover and adaptation into other animals. Here, we introduce a two-step framework that first relies on 48 independent 4-ns molecular dynamics (MD) trajectories of RBD-hACE2 variants to collect binding energy terms decomposed into Coulombic, covalent, van der Waals, lipophilic, generalized Born solvation, hydrogen bonding, π-π packing, and self-contact correction terms. The second step implements a neural network to classify and quantitatively predict binding affinity changes using the decomposed energy terms as descriptors. The computational base achieves a validation accuracy of 82.8% for classifying single–amino acid substitution variants of the RBD as worsening or improving binding affinity for hACE2 and a correlation coefficient of 0.73 between predicted and experimentally calculated changes in binding affinities. Both metrics are calculated using a fivefold cross-validation test. Our method thus sets up a framework for screening binding affinity changes caused by unknown single– and multiple–amino acid changes offering a valuable tool to predict host adaptation of SARS-CoV-2 variants toward tighter hACE2 binding.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Real-Time Fault Tracking and Ground Motion Prediction for Large Earthquakes With HR-GNSS and Deep Learning

Earthquake early warning (EEW) systems aim to forecast the shaking intensity rapidly after an earthquake occurs and send warnings to affected areas before the onset of strong shaking. The system relies on rapid and accurate estimation of earthquake source parameters. However, it is known that source estimation for large ruptures in real-time is challenging, and it often leads to magnitude underestimation. In a previous study, we showed that machine learning, HR-GNSS, and realistic rupture synthetics can be used to reliably predict earthquake magnitude. This model, called Machine-Learning Assessed Rapid Geodetic Earthquake model (M-LARGE), can rapidly forecast large earthquake magnitudes with an accuracy of 99%. Here, we expand M-LARGE to predict centroid location and fault size, enabling the construction of the fault rupture extent for forecasting shaking intensity using existing ground motion models. We test our model in the Chilean Subduction Zone with thousands of simulated and five real large earthquakes. The result achieves an average warning time of 40.5 s for shaking intensity MMI4+, surpassing the 34 s obtained by a similar GNSS EEW model. Our approach addresses a critical gap in existing EEW systems for large earthquakes by demonstrating real-time fault tracking feasibility without saturation issues. This capability leads to timely and accurate ground motion forecasts and can support other methods, enhancing the overall effectiveness of EEW systems. Additionally, the ability to predict source parameters for real Chilean earthquakes implies that synthetic data, governed by our understanding of earthquake scaling, is consistent with the actual rupture processes.

58 GEOSCIENCES↗
NASA NTRS2017

A Thermal Runaway Failure Model for Low-Voltage BME Ceramic Capacitors with Defects

Reliability of base metal electrode (BME) multilayer ceramic capacitors (MLCCs) that until recently were used mostly in commercial applications, have been improved substantially by using new materials and processes. Currently, the inception of intrinsic wear-out failures in high quality capacitors became much greater than the mission duration in most high-reliability applications. However, in capacitors with defects degradation processes might accelerate substantially and cause infant mortality failures. In this work, a physical model that relates the presence of defects to reduction of breakdown voltages and decreasing times to failure has been suggested. The effect of the defect size has been analyzed using a thermal runaway model of failures. Adequacy of highly accelerated life testing (HALT) to predict reliability at normal operating conditions and limitations of voltage acceleration are considered. The applicability of the model to BME capacitors with cracks is discussed and validated experimentally.

reliability↗
NASA NTRS2002

The Use of Remote Sensing for Monitoring, Prediction, and Management of Hydrologic, Agricultural, and Ecological Processes in the Northern Great Plains

The NASA-EPSCoR program in South Dakota is focused on the enhancement of NASA-related research in earth system science and corresponding infrastructure development to support this theme. Hence, the program has adopted a strategy that keys on research projects that: a) establish quantitative links between geospatial information technologies and fundamental climatic and ecosystem processes in the Northern Great Plains (NGP) and b) develop and use coupled modeling tools, which can be initialized by data from combined satellite and surface measurements, to provide reliable predictions and management guidance for hydrologic, agricultural, and ecological systems of the NGP. Building a partnership network that includes both internal and external team members is recognized as an essential element of the SD NASA-EPSCoR program. Hence, promoting and tracking such linkages along with their relevant programmatic consequences are used as one metric to assess the program's progress and success. This annual report first summarizes general activities and accomplishments, and then provides progress narratives for the two separate, yet related research projects that are essential components of the SD NASA-EPSCoR program.

Farwell, Sherry O.↗
DOE OSTI2025

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory

Abstract An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets. However, atomistic ML often relies on unsupervised learning or model predictions to analyze information contents from simulation or training data. Here, we introduce a theoretical framework that provides a rigorous, model-free tool to quantify information contents in atomistic simulations. We demonstrate that the information entropy of a distribution of atom-centered environments explains known heuristics in ML potential developments, from training set sizes to dataset optimality. Using this tool, we propose a model-free UQ method that reliably predicts epistemic uncertainty and detects out-of-distribution samples, including rare events in systems such as nucleation. This method provides a general tool for data-driven atomistic modeling and combines efforts in ML, simulations, and physical explainability.

36 MATERIALS SCIENCE↗
NASA NTRS1955

Development of a high-velocity free-flight launcher : the Ames light-gas gun

Recent interest in long-range missiles has stimulated a search for new experimental techniques which can reproduce in the laboratory the high temperatures and Mach numbers associated with the missiles' flight. One promising possibility lies in free-flight testing of laboratory models which are flown at the full velocity of the missile. In this type of test, temperatures are approximated and aerodynamic heating of the model is representative of that experienced by the missile in high-velocity flight. A prime requirement of the free-flight test technique is a device which had the capacity for launching models at the velocities desired. In response to thie need, a gun firing light models at velocities up to 15,000 feet per second has been developed at the Ames Aeronautical Laboratory. The design of this gun, the analysis of its performance, and the results of the initial firing trials are described in this paper. The firing trials showed that the measured velocities and pressures agreed well with the predicted values. Also, the erosion of the launch tube was very small for the eleven rounds fired. The performance of the gun suggests that it will prove to be a satisfactory launcher for high-velocity free-flight tests. However, it should be mentioned that only the gross performance has been evaluated so far, and, consequently, the operation of the gun must be investigated in further detail before its performance can be reliably predicted over its full operating range.

Charters, A C↗
NASA NTRS1990

On the level of skill in predicting maximum sunspot number - A comparative study of single variate and bivariate precursor techniques

The level of skill in predicting the size of the sunspot cycle is investigated for the two types of precursor techniques, single variate and bivariate fits, both applied to cycle 22. The present level of growth in solar activity is compared to the mean level of growth (cycles 10-21) and to the predictions based on the precursor techniques. It is shown that, for cycle 22, both single variate methods (based on geomagnetic data) and bivariate methods suggest a maximum amplitude smaller than that observed for cycle 19, and possibly for cycle 21. Compared to the mean cycle, cycle 22 is presently behaving as if it were a +2.6 sigma cycle (maximum amplitude of about 225), which means that either it will be the first cycle not to be reliably predicted by the combined precursor techniques or its deviation relative to the mean cycle will substantially decrease over the next 18 months.

Wilson, Robert M.↗
DOE OSTI2025

Milestone in predicting core plasma turbulence: successful multi-channel validation of the gyrokinetic code GENE

On the basis of several recent breakthroughs in fusion research, many activities have been launched around the world to develop fusion power plants on the fastest possible time scale. In this context, high-fidelity simulations of the plasma behavior on large supercomputers provide one of the main pathways to accelerating progress by guiding crucial design decisions. When it comes to determining the energy confinement time of a magnetic confinement fusion device, which is a key quantity of interest, gyrokinetic turbulence simulations are considered the approach of choice – but the question, whether they are really able to reliably predict the plasma behavior is still open. The present study addresses this important issue by means of careful comparisons between state-of-the-art gyrokinetic turbulence simulations with the GENE code and experimental observations in the ASDEX Upgrade tokamak for an unprecedented number of simultaneous plasma observables.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Theory uncertainties of the irreducible background to VBF Higgs production

Higgs boson production through gluon fusion in association with two jets is an irreducible background to Higgs boson production through vector boson fusion, one of the most important channels for analyzing and understanding the Higgs boson properties at the Large Hadron Collider. Despite a range of available simulation tools, precise predictions for the corresponding final states are notoriously hard to achieve. Using state-of-the-art fixed-order calculations as the baseline for a comparison, we perform a detailed study of similarities and differences in existing event generators. We provide consistent setups for the simulations that can be used to obtain identical parametric precision in various programs used by experiments. We find that NLO calculations for the two-jet final state are essential to achieve reliable predictions.

Chen, Xuan [Shandong U.] (ORCID:0000000167722196)↗