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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

PET-FBA: A lightweight enzyme allocation and thermodynamics-constrained flux analysis approach to explore Escherichia coli metabolic adaptation to intracellular acidification

Escherichia coli employs diverse strategies to adapt to acidic environments that disrupt enzyme activity and the thermodynamic feasibility of essential reactions. To understand the impact of pH stress on cell metabolism, we present the PET-FBA (pH-, Enzyme protein allocation-, and Thermodynamics-constrained Flux Balance Analysis) framework. PET-FBA extends genome-scale modeling by integrating enzyme protein costs and reaction Gibbs free energy changes. Additionally, by incorporating pH-dependent enzyme kinetics in response to intracellular acidification, this framework enables the simulation of E. coli's metabolic adjustments across varying external pH levels. The model's accuracy is validated by comparing in silico growth simulations with experimental measurements under both anaerobic and aerobic conditions, as well as in silico gene knockouts of essential genes. By explicitly incorporating pH effects, our model accurately replicates the metabolic shift towards lactate production as the primary fermentation product at low pH in anaerobic conditions. This shift is only predicted when enzyme kinetics are dynamically adjusted as a function of pH. Further analysis revealed that this shift can be attributed to the reduced protein efficiency of the acetyl-CoA branch compared to lactate dehydrogenase under acidic stress, which then becomes crucial for maintaining NAD regeneration and cell growth at low pH. Furthermore, we identified strategies for enhancing cell growth under acidic anaerobic conditions by improving the enzyme activity of lactate dehydrogenase and pyruvate formate lyase, which increases NAD production efficiency and reduces enzyme protein allocation costs. Designed as a lightweight yet versatile framework, PET-FBA enables efficient genome-scale metabolic analysis. Using E. coli as a model system, our framework provides a systematic approach to understanding metabolic responses to environmental stress, pinpointing key metabolic bottlenecks, and identifying potential targets for strain optimization.

42 ENGINEERING↗
DOE OSTI2024

Decomposing a renewable energy design and dispatch model

We address a mixed-integer linear programming model which selects a cost-minimizing set of available technologies with which to design a renewable energy system and prescribe their associated dispatch decisions. Realistically sized instances of such models pose computational challenges. To this end, we develop a Lagrangian heuristic based on a decomposition methodology which partitions the model into blocks and optimizes these more manageable, smaller subproblems. It also provides a lower bound to assess solution quality. In conclusion, we apply this methodology to the National Renewable Energy Laboratory's Renewable Energy Integration and Optimization (REopt TM ) model to generate near-optimal solutions to realistic instances containing, on average, approximately 300,000 variables and at least as many constraints, with a mean 30% optimality gap improvement using a five-minute solution time limit, compared to directly solving the original monolith.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Application of quantitative risk assessment to address stakeholder questions in geologic carbon storage

Ambitious international greenhouse gas emissions reduction targets demand a rapid transformation to a low-carbon economy. This transformation includes the accelerated adoption of carbon dioxide (CO2) capture and storage (CCS) technology. However, as with any large-scale engineering enterprise, the widespread commercial-scale deployment of geologic carbon storage (GCS) raises important questions about technology and cost-effectiveness, safety, environmental risk, and long-term liability. Effectively assessing and managing risks and liability associated with GCS projects is a key technical need throughout the project life cycle-from site selection and permitting to monitoring design, operational risk management, and post-operational site closure. This presentation highlights recent advancements in tools for quantitative risk assessment, being developed by the National Risk Assessment Partnership (NRAP). NRAP is a multi-year, multinational laboratory research collaboration sponsored by the U.S. Department of Energy's Office of Fossil Energy and Carbon Management. Our focus will be on these tools' applications in addressing critical stakeholder questions related to supporting permitting to ensure secure and environmentally protective storage; designing effective and efficient monitoring plans; evaluating the effectiveness of remedial actions and risk management alternatives; and informing liability assessment and investment decisions. This paper will detail the key functionality of NRAP’s Open-Source Integrated Assessment Model (NRAP-Open-IAM), a computational framework for assessing leakage risk and containment assurance. This model features streamlined workflows for calculating leakage risk profiles, delineating risk-based area of review, and assessing contingency plans and post-injection site care requirements. ORION is an open-source, observation-based ensemble forecasting toolkit to help operators assess the seismic hazard at a carbon storage site. The State of Stress Analysis Tool (SOSAT), designed to assess subsurface stress conditions and evaluate geomechanical risk resulting from CO2 injection in an area of interest will also be presented. We will also introduce a prototype model to evaluate storage project costs and liability associated with risk management. The Technoeconomic and Liability Evaluation for Storage (TALES) model uses results from forecasts of leakage and induced seismicity risk to estimate the lifecycle cost of managing risk. Finally, a preliminary example of how the NRAP Risk-based Adaptive Monitoring Plan (RAMP) tool can be used to design efficient and effective site monitoring plans and estimate the detectability of fluid leakage will be provided. The relevance of these tools for addressing key stakeholder questions amidst uncertainty will be emphasized.

decision support↗
NASA NTRS1982

Evaluation of the CEAS trend and monthly weather data models for soybean yields in Iowa, Illinois, and Indiana

The CEAS models evaluated use historic trend and meteorological and agroclimatic variables to forecast soybean yields in Iowa, Illinois, and Indiana. Indicators of yield reliability and current measures of modeled yield reliability were obtained from bootstrap tests on the end of season models. Indicators of yield reliability show that the state models are consistently better than the crop reporting district (CRD) models. One CRD model is especially poor. At the state level, the bias of each model is less than one half quintal/hectare. The standard deviation is between one and two quintals/hectare. The models are adequate in terms of coverage and are to a certain extent consistent with scientific knowledge. Timely yield estimates can be made during the growing season using truncated models. The models are easy to understand and use and are not costly to operate. Other than the specification of values used to determine evapotranspiration, the models are objective. Because the method of variable selection used in the model development is adequately documented, no evaluation can be made of the objectivity and cost of redevelopment of the model.

French, V.↗
NASA NTRS2012

Metroplex Optimization Model Expansion and Analysis: The Airline Fleet, Route, and Schedule Optimization Model (AFRS-OM)

This report describes the Airline Fleet, Route, and Schedule Optimization Model (AFRS-OM) that is designed to provide insights into airline decision-making with regards to markets served, schedule of flights on these markets, the type of aircraft assigned to each scheduled flight, load factors, airfares, and airline profits. The main inputs to the model are hedged fuel prices, airport capacity limits, and candidate markets. Embedded in the model are aircraft performance and associated cost factors, and willingness-to-pay (i.e. demand vs. airfare curves). Case studies demonstrate the application of the model for analysis of the effects of increased capacity and changes in operating costs (e.g. fuel prices). Although there are differences between airports (due to differences in the magnitude of travel demand and sensitivity to airfare), the system is more sensitive to changes in fuel prices than capacity. Further, the benefits of modernization in the form of increased capacity could be undermined by increases in hedged fuel prices

Sherry, Lance↗
DOE OSTI2024

Trends and Heterogeneity in Electric Vehicle Economics: A French Case Study

The total cost of ownership of electric vehicles depends on both the behavior and economic context of the driver as well as the level of government support offered for electrified vehicles. In this work, we study both of these effects as they shift private vehicle costs and emissions benefits, focused on a case study of the faculty and staff commuters to the Cite Scientifique campus of the University of Lille. The modeling approach considers the net costs and emissions from switching each driver from an internal combustion engine vehicle to three electrified options: a hybrid electric, a plug-in hybrid, and a pure battery electric. Increasing government support or technology-induced cost declines of electric vehicles both improve the economics of electrified options and shift more drivers towards battery electrics as the preferred alternative to thermal vehicles.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2025

A comparison of plastic and visco-plastic constitutive models for accurate predictions in PM-HIP

Powder metallurgy hot isostatic pressing (PM-HIP) is an advanced manufacturing process that can efficiently produce near net shape parts with high material utilization and uniform microstructures. While the PM-HIP process is used frequently to produce small-scale components, its application to large-scale components is still limited due to inadequate understanding of its complex processes that cause unpredictable post-HIP shape distortions. A computational model can be a cost-effective alternative to exhaustive experimentation required to understand the PM-HIP process fully. Therefore, we present a comparison of plastic and visco-plastic models that are frequently used to model the PM-HIP process. We show that the predictions of powder densification behavior and shape distortions obtained from both the models are similar under most conditions and agree well with experimental observations.

Sarkar, Subrato [ORNL]↗
DOE OSTI2022

Extensive Attention Mechanisms in Graph Neural Networks for Materials Discovery

We present our research where attention mechanism is extensively applied to various aspects of graph neural net- works for predicting materials properties. As a result, surrogate models can not only replace costly simulations for materials screening but also formulate hypotheses and insights to guide further design exploration. We predict formation energy of the Materials Project and gas adsorption of crystalline adsorbents, and demonstrate the superior performance of our graph neural networks. Moreover, attention reveals important substructures that the machine learning models deem important for a material to achieve desired target properties. Our model is based solely on standard structural input files containing atomistic descriptions of the adsorbent material candidates. We construct novel methodological extensions to match the prediction accuracy of state-of-the-art models some of which were built with hundreds of features at much higher computational cost. We show that sophisticated neural networks can obviate the need for elaborate feature engineering. Our approach can be more broadly applied to optimize gas capture processes at industrial scale.

Cong, Guojing↗
DOE OSTI2022

An Adaptive Geometry-Free Thermo-Mechanical Model for Directed Energy Deposition Process Modeling

This presentation describes a novel, geometry-free thermo-mechanical model with adaptive subdomain con- struction to accurately predict the thermal conditions, distortions, and residual stresses throughout the directed energy deposition (DED) process. A novel finite element workflow is designed to con- duct the numerical analysis, based on the multi-app and data transfer capabilities in the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE). Unlike with traditional methods, the part geometry in this model is not predefined. Instead, it is a combined effect of the processing parameters and material properties. At each time step, the model utilizes a subdomain construction paradigm to model the material deposition. A specialized mesh adaptivity scheme is incorporated to provide an accurate prediction while reducing the overall computational cost. The results generated by the proposed model show general agreement with the experimental measurements for the single track scan with varying processing parameters and demonstrate reasonable predictions for higher material buildups.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Data and scripts associated with the manuscript "Using Mutual Information for Global Sensitivity Analysis on Watershed Modeling"

This package contains the data and scripts used in "Using Mutual Information for Global Sensitivity Analysis on Watershed Modeling" (Jiang et al., 2022). The ARW_SWAT.zip file contains the SWAT simulation and the sensitivity analysis result in the American River Watershed. The Portage_SWAT.zip file contains the SWAT simulation and the sensitivity analysis result in the Portage River Watershed. The src folder contains the source code of sensitivity analysis and plotting functions. The notebooks folder contains the Jupyter notebooks for performing sensitivity analysis and other post analyses.Global Sensitivity Analysis (GSA) often is applied to assess the sensitivity of model outputs to their inputs using ensemble simulations. However, increasing model complexity and the associated computational cost have limited the use of most GSA approaches for process-based watershed models. We propose to use Mutual Information (MI) as a computationally efficient GSA method for watershed modeling. Such MI computed from several hundred realizations usually can capture nonlinear relationships between inputs and outputs of interest. We perform MI-based watershed sensitivity analyses in studies of the Portage River Watershed in Ohio and the American River Watershed in Washington. In these studies, MI is used to evaluate the sensitivity of river discharges simulated by the Soil and Water Assessment Tool to no less than 20 parameters for each watershed. Our MI-based sensitivity analyses achieved convergence with about 300~500 realizations, a small fraction of the ensemble size (i.e., several thousand) required by the Sobol method. Nevertheless, MI yields similar sensitivity ranking compared to the Sobol method, especially for sensitive parameters. Our study thus sheds new light on the use of MI as an affordable GSA method for computationally intensive models such as the hyper-resolution, watershed hydrobiogeochemical models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Experimental Determination of the Dynamic Hydraulic Transfer Function for the J-2X Oxidizer Turbopump: Methodology - Part One

An advanced methodology for extracting the hydraulic dynamic pump transfer matrix (Yp) for a cavitating liquid rocket engine turbopump inducer+impeller has been developed. The transfer function is required for integrated vehicle pogo stability analysis as well as optimization of local inducer pumping stability. Laboratory pulsed subscale waterflow test of the J-2X oxygen turbo pump is introduced and our new extraction method applied to the data collected. From accurate measures of pump inlet and discharge perturbational mass flows and pressures, and one-dimensional flow models that represents complete waterflow loop physics, we are able to derive Yp and hence extract the characteristic pump parameters: compliance, pump gain, impedance, mass flow gain. Detailed modeling is necessary to accurately translate instrument plane measurements to the pump inlet and discharge and extract Yp. We present the MSFC Dynamic Lump Parameter Fluid Model Framework and describe critical dynamic component details. We report on fit minimization techniques, cost (fitness) function derivation, and resulting model fits to our experimental data are presented. Comparisons are made to alternate techniques for spatially translating measurement stations to actual pump inlet and discharge.

Zoladz, Tom↗
DOE OSTI2020

Analysis of the Value Proposition of High-Efficiency, Multijunction Solar Modules for Residential Rooftop Installations

Utilizing detailed bottom-up models, we analyze the potential markets for high-efficiency photovoltaic modules in the United States. We first estimate the fraction of area-constrained residential rooftops that could benefit from increasing the availability of high-efficiency systems. We then model the impact of efficiency on installed system costs in these area-constrained scenarios. Finally, we explore the value proposition of high-efficiency, fixed-tilt micro-concentrator photovoltaic modules in a series of case studies of residential customers, modeling the levelized cost of energy, payback period, and annual bill savings. We find that efficiency can provide significant savings in installed system cost and improve value to the solar system owner. The improvement in value depends on location and the size of the rooftop, as well as the ability of a given technology to collect diffuse light and achieve low module costs.

14 SOLAR ENERGY↗
DOE OSTI2023

Machine Learning Surrogates of a Fuel Matrix Degradation Process Model for Performance Assessment of a Nuclear Waste Repository

Spent nuclear fuel repository simulations are currently not able to incorporate detailed fuel matrix degradation (FMD) process models due to their computational cost, especially when large numbers of waste packages breach. The current paper uses machine learning to develop artificial neural network and k-nearest neighbor regression surrogate models that approximate the detailed FMD process model while being computationally much faster to evaluate. Further, using fuel cask temperature, dose rate, and the environmental concentrations of CO 3 2- , O 2 , Fe 2+ , and H 2 as inputs, these surrogates show good agreement with the FMD process model predictions of the UO 2 degradation rate for conditions within the range of the training data. A demonstration in a full-scale shale repository reference case simulation shows that the incorporation of the surrogate models captures local and temporal environmental effects on fuel degradation rates while retaining good computational efficiency.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Conifers depend on established roots during drought: results from a coupled model of carbon allocation and hydraulics

Trees may survive prolonged droughts by shifting water uptake to reliable water sources, but it is unknown if the dominant mechanism involves activating existing roots or growing new roots during drought, or some combination of the two. To gain mechanistic insights on this unknown, a dynamic root-hydraulic modeling framework was developed that set up a feedback between hydraulic controls over carbon allocation and the role of root growth on soil–plant hydraulics. The new model was tested using a 5 yr drought/heat field experiment on an established pi~non-juniper stand with root access to bedrock groundwater. Owing to the high carbon cost per unit root area, modeled trees initialized without adequate bedrock groundwater access experienced potentially lethal declines in water potential, while all of the experimental trees maintained nonlethal water potentials. Simulated trees were unable to grow roots rapidly enough to mediate the hydraulic stress, particularly during warm droughts. Alternatively, modeled trees initiated with root access to bedrock groundwater matched the hydraulics of the experimental trees by increasing their water uptake from bedrock groundwater when soil layers dried out. Therefore, the modeling framework identified a critical mechanism for drought response that required trees to shift water uptake among existing roots rather than growing new roots.

Mackay, D. Scott↗
NASA NTRS1984

Design of advanced technology maneuvering aircraft models for the National Transonic Facility

The need for a large High-Reynolds-Number Transonic Wind Tunnel which will provide a tool to study phenomena sensitive to Reynolds number is discussed. The National Transonic Facility (NTF), is in the calibration phase and the desired capability. Its usefulness, however, will be influenced by the ability of industry to develop model systems capable of withstanding the severe operating environment of the facility so necessary to achieve full scale Reynolds number, without degradation of accuracy, and at reasonable cost. The feasibility of designing models of advanced aerodynamic technology maneuvering aircraft and to achieve full scale Reynolds number for each configuration in the NTF are determined. It is concluded that the facility does not offer the potential for making tunnel to full scale data correlations for this type of aircraft configuration.

Griffin, S. A.↗
DOE OSTI2021

Reliability‐based layout optimization in offshore wind energy systems

Abstract Existing methods for optimizing wind array layouts typically use power or cost objectives and rarely consider reliability‐based objectives. Component and system failure rates, however, are dependent on location‐specific wind conditions, are influenced by array layout and wake interactions, and have a direct and significant impact on capital costs, operational costs, and power production. Although wind power plant models exist that calculate wind loads with sufficient resolution to capture component loading dynamics from wind conditions, they are computationally expensive and thus not suitable for research applications requiring many evaluations, particularly optimization. This study describes the development of computationally efficient, reliability‐based layout optimization methods, enabling us to explore the relationship between component reliability and layout optimization. These methods include the surrogate modeling of the planet bearing life based on varying wind conditions simulated in FAST.Farm and the formulation of reliability‐based objectives based on failure cost and power production models. Through demonstration of this method, we explore how wind conditions, objective functions, and capacity density influence reliability‐based layout optimization. Results indicate that considering reliability alongside power production can reduce failure costs associated with replacement costs and downtime while maintaining or improving power production. Our conclusions highlight the opportunity for wind power plant developers to integrate reliability and operational expenditures alongside performance and capital expenditure objectives in plant design and development to improve plant performance and costs.

17 WIND ENERGY↗
DOE OSTI2025

Emulator-based Bayesian calibration of a subglacial drainage model

Subglacial drainage models, often motivated by the relationship between hydrology and ice flow, sensitively depend on numerous unconstrained parameters. We explore using borehole water-pressure time series to calibrate the uncertain parameters of a popular subglacial drainage model, taking a Bayesian perspective to quantify the uncertainty in parameter estimates and in the calibrated model predictions. To reduce the computation time associated with Markov Chain Monte Carlo sampling, we construct a fast Gaussian process emulator to stand in for the subglacial drainage model. We first carry out a calibration experiment using synthetic observations consisting of model simulations with hidden parameter values as a demonstration of the method. Using real borehole water pressures measured in western Greenland, we find meaningful constraints on four of the eight model parameters and a factor-of-three reduction in uncertainty of the calibrated model predictions. These experiments illustrate Gaussian process-based Bayesian inference as a useful tool for calibration and uncertainty quantification of complex glaciological models using field data. However, significant differences between the calibrated model and the borehole data suggest that structural limitations of the model, rather than poorly constrained parameters or computational cost, remain the most important constraint on subglacial drainage modelling.

58 GEOSCIENCES↗
NASA NTRS1988

Minimum-complexity helicopter simulation math model

An example of a minimal complexity simulation helicopter math model is presented. Motivating factors are the computational delays, cost, and inflexibility of the very sophisticated math models now in common use. A helicopter model form is given which addresses each of these factors and provides better engineering understanding of the specific handling qualities features which are apparent to the simulator pilot. The technical approach begins with specification of features which are to be modeled, followed by a build up of individual vehicle components and definition of equations. Model matching and estimation procedures are given which enable the modeling of specific helicopters from basic data sources such as flight manuals. Checkout procedures are given which provide for total model validation. A number of possible model extensions and refinement are discussed. Math model computer programs are defined and listed.

Heffley, Robert K.↗