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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Formulation and solution approach for calibrating activity-based travel demand model-system via microsimulation

This study addresses the problem of calibrating utility-maximizing nested logit activity-based travel demand model-systems. After estimation, it is common practice to use aggregate measurements to calibrate the estimated model-system’s parameters prior to their application in transportation planning, policy making, and operations. However, calibration of activity-based model-systems has received much less attention. Existing calibration approaches are myopic heuristics in the sense that they do not consider the fundamental inter-dependencies among choice-models and do not have a systematic way to adjust model parameters. Also, other purely simulation-based approaches do not perform well in large-scale applications. In this study, we focus on utility-maximizing nested logit activity-based model-systems and calibrating aggregate statistics such as activity shares, mode shares, time-dependent & mode-specific OD flows, and time-dependent & mode-specific sensor counts. We formulate the calibration problem as a simulation-based optimization problem and propose a stochastic gradient-based solution procedure to solve it. The solution procedure relies on microsimulation to calculate expectations of the aggregate statistics of interest to the calibration problem. Additionally, we derive approximate analytical expressions for the gradient of the objective function —that are evaluated through microsimulation on mini-batches of the population. The proposed solution procedure is sensitive to the fundamental structure of the activity-based model-system and is non-myopic in considering the dependencies across its model components. The formulated optimization problem is non-convex, highly nonlinear, and potentially has multiple-minima. Lastly, we show —through a real-world application— that the proposed solution procedure outperforms other state-of-the-art purely simulation-based optimization approaches in terms of computational efficiency, stability, and convergence. We also compare various gradient-based solution algorithms to determine the best algorithm to update the parameters. This work has the potential to facilitate wider and easier application of activity-based model-systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Exploratory Investigation of Disengagements and Crashes in Autonomous Vehicles Under Mixed Traffic: An Endogenous Switching Regime Framework

Autonomous Vehicles (AVs) have a large potential to improve traffic safety but also pose some critical challenges. While AVs may help reduce crashes caused by human error, they still may experience failures of technologies and sensing, as well as decision-making errors in a mixed traffic environment. A disengagement refers to an AV transitioning control from autonomous systems to the trained test driver. The safety critical nature of disengagements makes it imperative to analyze disengagements and crashes together. In this study, we analyze both crashes and disengagements from real-world AV driving in California to fill the knowledge gap regarding the relationship between disengagements and crashes in a mixed traffic environment. A nested logit model was calibrated using three different outcomes: (1) disengagement with a crash, (2) disengagement with no crash, and (3) no disengagement with a crash. Furthermore, endogenous switching regime models were also calibrated to draw distinctions between the relation of disengagements and crashes while accounting for endogeneity effects. The results show that factors related to AV systems (such as software failures) and other roadway participants increase the propensity of a disengagement without a crash. Furthermore, AVs were observed to disengage less often as the technology matured over time. Marginal effects revealed an 8% decrease. The results thus suggest that disengagements are a part of AVs' safe performance and disengagement alerts may need to be triggered in order to avoid certain failures with current technology.

42 ENGINEERING↗
DOE OSTI2026

Data for Physiological Controls on Carbon Fluxes and Biomass Production in Miscanthus: Insights From a Process- Based Agroecosystem Model

Biomass crops serve as essential feedstocks for renewable energy and bioproducts and play a critical role in achieving lower emissions in the transportation sector. However, dedicated perennial biomass crops such as Miscanthus × giganteus (Miscanthus) remain underrepresented in process- based agroecosystem models, limiting robust evaluation of their economic and environmental performance. In this study, we developed a data- constrained representation of the sterile triploid Miscanthus (IL clone) within the process- based model ecosys, integrating global sensitivity analysis, ensemble simulation, and parameter calibration. Planting, harvesting, and fertilization practices consistent with field management were incorporated, and phenology was constrained using PhenoCam- derived Green Chromatic Coordinate (GCC) data. Using the Morris global sensitivity analysis method, we identified 11 key physiological parameters governing plant carbon, water, and nutrient relations, particularly processes associated with CO2 assimilation. We then conducted ensemble simulations by perturbing these parameters and calibrated the model against eddy covariance fluxes and field- measured biomass. Building on the calibrated operating state, parameter- response analyses show that different photosynthetic processes influence productivity in different ways. Protein allocation determines whether productivity increases toward a higher level, whereas electron transport capacity controls additional gains once protein allocation approaches saturation. These findings demonstrate that parameter importance depends on physiological context and on which photosynthetic processes remain limiting. Calibration and validation against observations show that ecosys can reliably reproduce carbon and water fluxes, as well as both above- and belowground biomass, with post- calibration GPP R2 improving from 0.67 to 0.95 during the calibration period and remaining high during validation (R2 = 0.95). These results provide a mechanistic foundation for regional simulations and sustainable bioenergy assessments.

Carbon↗
DOE OSTI2025

Bayesian Calibration of Nuclear Graphite Property Models Accounting for Model Inadequacy and Impacts on Component Performance

Nuclear-grade structural graphite is extensively utilized in the core designs of various advanced nuclear reactors. In the reactor environment, graphite is subjected to prolonged exposure to extreme conditions, including high temperatures, radiation, and potentially molten salt and oxygen. Such exposure can induce several degradation mechanisms in graphite, including nonuniform volumetric strains caused by irradiation and thermal expansion, leading to stresses that may compromise the performance of graphite components. Assessing component integrity requires accurate models of graphite's thermomechanical response. This report documents the Bayesian calibration of thermomechanical properties for nuclear-grade graphite and their application to graphite component modeling and simulation using the Grizzly code. As part of this work, uncertainty-quantified models were developed for the elastic modulus, coefficient of thermal expansion, irradiation-induced dimensional change, and irradiation-induced creep for graphite grades IG-110, NBG-18, NBG-17, PCEA, and 2114. Using a hierarchical Bayesian approach, multiple experimental data sources were combined to develop Gaussian process models for the properties. Using the Kennedy O'Hagan framework, the uncertainties due to inadequacies in the model and the inherent spread in the experimental data were quantified for three different models. These uncertainty-quantified models, with a model-form correction, were subsequently applied to a coupled-physics simulation of representative graphite components, revealing that the uncertainties have a large impact on the components' deformation.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of Element Size and Element Type on SS304L Material Model Performance

Finite element solutions are only valid if the information inputted into the models is a valid assumption. This is why it is important to determine if the model behaves as expected especially in the material response. Material models that consider deformation in the elastic and plastic regions are desirable. As a material deforms plastically, hardening will occur until the ultimate strength is reached due to the reduction of the cross sectional area in a uniaxial tensile test environment. A phenomenological approximation of this behavior which is known as power law hardening (plh) can be expressed as σ = σ y + K $ϵ^{n}_{p}$ where K and n are empirically determined constants, and σ y is the proportional limit of the material. The first objective of this study is to verify the behavior for a calibrated plh material model for selective deviatoric hexahedral elements when applied to a different material stock. The Sierra SM input for this calibrated model can be found in the appendix. The second objective of this study is to determine the differences in failure characteristics for considerably large shell elements versus that of fine hexahedral elements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of Particle Spreading Dynamics on Powder Bed Quality in Metal Additive Manufacturing

Powder spreading precedes creation of every new layer in powder bed additive manufacturing (AM). The powder spreading process can lead to powder layer defects such as porosity, poor surface roughness and particle segregation. Therefore, the creation of homogeneous layers is the first task for optimal part printing. Discrete element methods (DEM) powder spreading simulations are typically limited to a single layer and/or small number of particles. Therefore, results from such model configurations may not be generalized to multiple layer processes. In this study, a computationally efficient multi-layer powder spreading DEM simulation model is proposed. The model is calibrated experimentally using static Angle of Repose measurements. The adhesion model parameter, cohesive energy density is related to adhesive surface energy and strain energy release rate parameters. The model results show that interaction between particle and the powder spreading rake leads to noticeable variation in packing density, surface roughness, dynamic angle of repose (AOR), particle size distribution, and particle segregation. Finally, the powder model is experimentally validated using a recoater spreading rig to measure the dynamic AOR at spreading speeds consistent with recoating speeds and layer heights used in AM processes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Estimating the population level impact of a gonococcal vaccine candidate: Predictions from a simple mathematical model

Neisseria gonorrhoeae cross-protection was suggested in a New Zealand meningitis B vaccine. We modeled the potential impact of similar vaccines on gonorrhea prevalence in heterosexuals in the United States. Here, our mathematical model incorporated infection, behavior, and vaccination dynamics. Approximate Bayesian Computation calibrated our model to US prevalence. Primary analyses assumed New Zealand vaccine characteristics: 30% efficacy and 2-year duration of protection. We estimated impact under two vaccine coverages (20%, 50%). Reduction in gonorrhea prevalence ranged from 4.8 to 39.4%, depending on vaccine coverage. Vaccine impact was correlated with both size of the highly sexually active subpopulation and sexual mixing between high and low activity subpopulations. A meningitis vaccine providing low efficacy cross-protection against gonorrhea acquisition and short duration of protection could result in a large reduction in gonorrhea prevalence in the United States. Potential dual protective effects can be considered when making vaccine recommendations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Micromechanical Surrogate Machine Learning Model for Creep Deformation Modeling

Process variability during the manufacture of gas turbine engine hot section components can significantly affect the material’s resulting microstructure. In casting, for instance, geometric variation within a component (thin sections versus thick sections, radial location) influences cooling rates and the resulting grain size. The high temperature creep response is known to be sensitive to grain size owing to a diffusional creep mechanism which occurs more readily along grain boundaries. Microstructural variation correspondingly drives mechanical behavior which propagates into component scale performance uncertainty. These factors are essential when planning inspection, maintenance, and repair strategies within a reliability framework. These benefits provide opportunities to increase overall energy efficiency through refined margins. Critically, there is an opportunity to bolster existing data-driven reliability models using physics-driven process-structure-property relations. Here we present recent work establishing a framework for evaluating the probabilistic creep performance of high-temperature materials. A novel microstructure-sensitive crystal plasticity finite element model is established that captures both grain boundary and crystallographic deformation effects. The computationally expensive physics model is calibrated using a statistical approach and this high-fidelity model is subsequently used to train a computationally efficient machine learning surrogate model. The surrogate model is essential for sampling a large ensemble of simulated structure-property pair results. The ensemble data are then mined to extract salient trends to be incorporated into a microstructure-sensitive reliability model. The proposed approach represents a novel way to capture microstructure-sensitive trends from physics-based models within a modern reliability framework.

Fernandez-Zelaia, Patxi [ORNL]↗
DOE OSTI2021

Tissue scale agent-based simulation of premalignant progressions in Barrett’s esophagus

Barrett’s esophagus (BE) is a benign condition of the distal esophagus that initiates a multistage pathway to esophageal adenocarcinoma (EAC). Short of frequent intrusive (and costly) surveillance, effective screening for neoplasia in BE populations is yet to be established since progressors are rare and virtually undetectable without routine biopsies, which often sample only a small portion of the BE tissue. As a result, reliable estimation of the true prevalence of dysplasia in a BE population and evidence-based optimization of screening for at-risk individuals is challenging. Data-driven microsimulations, i.e., model-generated instances of disease history in a predefined virtual population, have found utility in the EAC screening literature as low-overhead alternatives to real-world hypothesis testing of optimal interventions for dysplasia. Despite the successes, computational limitations, paucity of knowledge and data on Barrett’s dysplasia, and the complexities of disease progression as a multiscale multiphysics process have hindered the treatment of disease progression in BE as a spatial process. Agent-based modeling of nucleation and proliferation processes in dysplasia warrants exploration in this context as an approximation that operates at a trade-off between computational tractability and precise representation of the composition and physics of the substrate (tissue). In this study, we describe spatially resolved simulations of premalignant progression toward EAC in a coarse-grained model of Barrett’s tissue that resolves the metaplastic tissue at a length scale of 0.42 mm (~3300 crypts/mm 2 ). Finally, the model is calibrated to reproduce historical high-grade dysplasia prevalence when model-generated patients are screened using the Seattle protocol.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Leveraging Machine Learning Capabilities for the Characterization of Irradiated Uranium: A Case Study of Analysis Methods for Nuclear Safeguards and Nuclear Forensics

Nondestructively determining the initial enrichment of irradiated uranium is a complex and laborious multivariable problem due to the presence of fission products. This work demonstrates the capabilities of machine learning to analyze gamma-ray spectral data to determine initial enrichment without knowledge of the decay time of the sample. The approach developed is agnostic to the particular scenario and is applicable to a wide variety of applications in nuclear forensics and nuclear safeguards. We irradiated 5 mg uranium standard reference materials at discrete enrichment values ranging from 0.02% to 97% 235 U (weight percent) in UT Austin’s Nuclear Engineering Teaching Laboratory TRIGA Mark II 1.1 MW research reactor, allowed each to decay for 8 hours, and then measured each sample via gamma-ray spectrometry for 50 hours post-irradiation yielding 1,400 individual gamma-ray spectra discretized into 8,192 energy bins. We then trained decision trees models to analyze individual gamma-ray spectra and estimate the associated initial enrichment without knowledge of the time since end of irradiation. We evaluated the performance of the models with a reserved test set not used for training or calibrating the model. A decision tree model constructed with this procedure achieved a mean absolute error in initial enrichment determination of 2.3% (weight percent 235 U). Next, we implemented a principal component analysis pre-processing routine of the gamma-ray spectrometry data to reduce the dimensionality of the dataset from 8,192 channels in the spectrum to 10 principal components while retaining over 99% of the inherent variance in the data. Decision tree models constructed with these data demonstrated decreased mean absolute error in enrichment determination, reduced computational time, and decreased complexity. A single decision tree model constructed with this procedure achieved a mean absolute error in initial enrichment determination of 0.05% (weight percent 235 U). Furthermore, we analyzed these models with learning curves to ensure that overfitting did not occur. The capabilities provided by these models can be naturally extended to other application-focused measurements in the fields of nuclear safeguards, nuclear forensics, and nuclear non-proliferation.

Drescher, Adam↗
DOE OSTI2022

Riverine Plastic Pollution: Sampling and Analysis Methods

Riverine plastic pollution has been found in all major U.S. rivers, but the exact amount of plastic being released to the oceans has not been quantified. Field studies conducted in U.S. rivers have used a range of sampling and analysis techniques and rarely measured the mass of the plastic collected. Measurements of riverine plastic pollution are needed to calibrate and validate models used to estimate the U.S. riverine plastic emissions to the oceans. This report surveys measurement methods used to quantify riverine pollution and current estimates of U.S. riverine plastic pollution from measurements and models. Measurement methods include field sampling and laboratory analysis. Field sampling methods are described for large (macro) and small (micro) plastic particles. Laboratory analysis methods are described for macro and microplastic with an emphasis on the detailed characterization processes of microplastics. Waterborne leachate analysis is also briefly described. Three models are described that estimate plastic pollution based on mismanaged plastic waste in the river catchment basins. The models were validated and calibrated with global data sources. The data sources were predominantly outside of the U.S., where the magnitude and composition of plastic pollution is different than what is found in U.S. rivers. Comprehensive measurements of riverine plastics are needed not only to characterize the riverine plastic pollution, but also parameterize and validate models of plastic fate and transport. This report also describes five key U.S. rivers that span a range of sizes and environmental conditions that could be sampled to obtain data to support characterization and model development of plastic pollution from rivers to oceans. Sampling and analysis protocol recommendations are made to ensure the highest quality of data are collected in the five rivers.

54 ENVIRONMENTAL SCIENCES↗