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At least 469 records · Page 26

Encoding nonlinear and unsteady aerodynamics of limit cycle oscillations using nonlinear sparse Bayesian learning

This article investigates the applicability of a recently proposed, nonlinear sparse Bayesian learning (NSBL) algorithm to identify and estimate the complex aerodynamics of limit cycle oscillations. NSBL provides a semi-analytical framework for determining the data-optimal sparse model nested within a (potentially) over-parameterized model. This is particularly relevant to nonlinear dynamical systems where modelling approaches involve the use of physics-based and data-driven components. In such cases, the data-driven components, where analytical descriptions of the physical processes are not readily available, are often prone to overfitting, meaning that the empirical aspects of these models will often involve the calibration of an unnecessarily large number of parameters. While an overparameterized model may fit the observed data well, such models may be inadequate for making predictions in regimes that are different from those wherein the data were recorded. In view of this, it is desirable to not only calibrate the model parameters, but also identify the optimal compromise between data fit and model complexity. In this article, we exhibit the optimal model discovery for an aeroelastic system wherein the structural dynamics are well-known and described by a differential equation model, coupled with a semi-empirical aerodynamic model for laminar separation flutter, resulting in low-amplitude limit cycle oscillations (LCO). To illustrate the performance of the algorithm, in this article, we use synthetic data and demonstrate the ability of the algorithm to correctly rediscover the optimal model and model parameters, given a known data-generating model. The synthetic data are generated from a forward simulation of a known differential equation model with parameters selected so as to mimic the dynamics observed in wind-tunnel experiments. Subsequently, we demonstrate the performance of the algorithm for model selection using noisy LCO data from wind tunnel experiments. As there is no ground truth available for the experimental data case, we provide a comparison between NSBL and Bayesian model selection to validate the results, and demonstrate the use of NSBL as an efficient alternative to traditional methods.

97 MATHEMATICS AND COMPUTING↗

WaterTAP Technical Brief: Ion Exchange Model Demonstration and Optimization

Ion exchange is an important water treatment process for removal of targeted contaminants, including those associated with hardness. In this report, we introduce the ion exchange model developed for WaterTAP and present some example analysis of Ca 2+ removal for 0.1 MGD and 10 MGD systems. The model is a single-component, steady-state implementation that enables process optimization based on the influent ion concentration, resin capacity, and resin selectivity. Based on a survey of costing references for ion exchange, the WaterTAP ion exchange model returns reasonable estimates for the levelized cost of water (LCOW) of an ion exchange process, and performs as expected when critical design parameters, such as the resin capacity and selectivity, are varied.

54 ENVIRONMENTAL SCIENCES↗

Membrane-based carbon capture process optimization using CFD modeling

Carbon capture is a promising option to mitigate CO2 emissions from existing coal-fired power plants, cement and steel industries, and petrochemical complexes. Among the available technologies, membrane-based carbon capture presents the lowest energy consumption, operating costs, and carbon footprint. In addition, membrane processes have important operational flexibility and response times. On the other hand, the major challenges to widespread application of this technology are related to reducing capital costs and improving membrane stability and durability. To upscale the technology into stacked flat sheet configurations, high fidelity computational fluid dynamics (CFD) that describes the separation process accurately are required. High fidelity simulations have been shown to be effective in studying the complex transport phenomena in membrane systems. In addition, obtaining high CO2 recovery percentages and product purity requires a multi-stage membrane process, where the optimal network configuration of the membrane modules must be studied in a systematic way. In order to address the design problem at process scale, we formulate a superstructure for the membrane-based carbon capture, including up to three separation stages. In the formulation of the optimization problem, we include reduced models, based on rigorous CFD simulations of the membrane modules. Numerical results indicate that the optimal design includes three membrane stages, and the capture cost is 45.4 $/t-CO2.

Pedrozo, Hector A.↗

Language model-accelerated deep symbolic optimization

Symbolic optimization methods have been used to solve varied challenging and relevant problems such as symbolic regression and neural architecture search. However, the current state of the art typically learns each problem from scratch and is unable to leverage pre-existing knowledge and datasets that are available for many applications. Here, inspired by the similarity between sequence representations learned in natural language processing and the formulation of symbolic optimization as a discrete sequence optimization problem, we propose language model-accelerated deep symbolic optimization (LA-DSO), a method that leverages language models to learn symbolic optimization solutions more efficiently. We demonstrate LA-DSO in two tasks: symbolic regression, which allows us to perform extensive experimentation due to its low computation requirements, and computational antibody optimization, which shows that our proposal accelerates learning in challenging real-world problems.

97 MATHEMATICS AND COMPUTING↗

Droning on to Delivery: Examining the Energy Impacts of Using Drones for Moving Goods

The demand for fast, localized delivery has grown significantly in recent years. Whether for cheesy snacks, prepared food, medical solutions, or business deliveries, fast and efficient delivery is increasingly a demand and differentiator. Drone delivery in the freight sector offers to revolutionize last-mile logistics and improve services. This research analyzes the impacts of drone energy for delivery operations, aiming to compare various types of drones (large and small, rotary and VTOL) and various types of business methods. The project executes novel open-air and laboratory-based testing to look at the impacts of weights, operations, temperatures and weather conditions. The study combines this real-world experimental data with fleet optimization mathematical models to assess energy consumption of different scenarios as well as examine the minimum fleet size and additional battery requirements. These fleet optimization models compare energy between types of deployments with existing delivery methods. The model was also extended to look at mixed fleets of aerial drones and ground vehicles to accommodate different restrictions on drones or when weather prohibits their use. The analysis provided insights into factors such as drone design, payload weight, flight distance, weather conditions and operational parameters and impacts of each. It showed how to combine different types of vehicles to reduce energy and improve services. And it showed that drone speed, routing restrictions, and unfavorable weather significantly influence energy consumption. Our open experiment data and optimization models can assist stakeholders and industry in understanding drone package delivery and offers keys to improving deployment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Low Activity Waste Glass Optimization with Property Models from Machine Learning, Part 2: Experimental Validation and Active Learning

The United States Department of Energy is responsible for managing legacy nuclear waste stored in underground tanks at the Hanford Site. To treat the waste, it is planned as the current baseline to separately vitrify low-activity waste (LAW) and high-level waste fractions. Previously, machine learning (ML) based glass property models (e.g., chemical durability, viscosity, electrical conductivity and SO3 solubility) were developed with prediction uncertainties. A waste glass optimization approach was then established to enable the capability of using these ML models in LAW glass formulation. In this study, the previous ML models were first experimentally validated, and the results were incorporated back into the database to update the ML models. The updated models and formulations showed increased waste loading while reducing the failure rate, demonstrating improved predictive accuracy, reduced uncertainties, and the effectiveness of active learning in guiding high-dimensional, nonlinear LAW glass design. This represents the first experimental validation of ML based LAW glass formulation, with practical benefits such as higher waste loading, shorter mission duration, and lower operational risk.

Lu, Xiaonan (ORCID:0000000179708148)↗

Chemical looping air separation with Sr 0.8 Ca0.2Fe 0.9 Co 0.1 O 3-δ perovskite sorbent: Packed bed modeling, verification, and optimization

Chemical looping air separation (CLAS) represents a promising approach for efficient O 2 production from the air. This present study aims at optimizing the absorber/desorber operations and the separation process with extensive experimental validation. Specifically, a one-dimensional packed bed model was developed to investigate the CLAS operation with a Sr 0.8 Ca 0.2 Fe 0.9 Co 0.1 O 3-δ perovskite sorbent. The redox thermodynamics of perovskite sorbent was measured by TGA and then incorporated into a linear driving force model to describe the O 2 absorption and desorption rates. Both 4-step and 5-step air separation cycle configurations, with various cyclic structures, were performed in a subpilot-scale packed bed. The model predicted O2 purity and productivity were consistent with experimental results, supporting its accuracy and applicability. Parametric analysis and multi-objective optimization were further carried out to assess the performance of CLAS. Both O 2 purity and recovery increased monotonically with the cycle time, airflow rate, steam flow rate, and absorption pressure. Meanwhile, optimal O 2 productivity and power consumption can only be achieved by specific combinations of these parameters. The optimized results showed that CLAS can be highly competitive when compared to conventional pressure swing adsorption (PSA) or cryogenic distillation. The 5-step cycle configuration achieved a minimum power consumption of 118 kW·h for producing 1 ton O 2 with ≥ 95% purity. The maximum O 2 productivity reached 0.0932 g O2 /(g sorbent ·h) with 390 kW·h/ton O 2 of energy consumption (95% pure). The optimization results also indicate that CLAS can potentially be more efficient than cryogenic distillation even when the required O 2 purity is above 99%.

42 ENGINEERING↗

Membrane-based Carbon Capture Process Optimization using CFD Modeling

Carbon capture is a promising option to mitigate CO2 emissions from existing coal-fired power plants, cement and steel industries, and petrochemical complexes. Among the available technologies, membrane-based carbon capture presents the lowest energy consumption, operating costs, and carbon footprint. In addition, membrane processes have important operational flexibility and response times. On the other hand, the major challenges to widespread application of this technology are related to reducing capital costs and improving membrane stability and durability. To upscale the technology into stacked flat sheet configurations, high fidelity computational fluid dynamics (CFD) that describes the separation process accurately are required. High fidelity simulations have been shown to be effective in studying the complex transport phenomena in membrane systems. In addition, obtaining high CO2 recovery percentages and product purity re-quires a multi-stage membrane process, where the optimal network configuration of the mem-brane modules must be studied in a systematic way. In order to address the design problem at process scale, we formulate a superstructure for the membrane-based carbon capture, including up to three separation stages. In the formulation of the optimization problem, we include reduced models, based on rigorous CFD simulations of the membrane modules.

Pedrozo, Hector A.↗

A Near-Real-Time Model for Predicting Electricity Disruptions in Texas During Winter Storms

There has been an increase in extreme weather events, posing a threat to power grid systems, potentially influenced by factors such as population growth, changes in ecosystems, land cover, and land use in the service area, as well as the growth of certain vegetation types. This research seeks to develop a predictive model to mitigate potential damages caused by future winter storms. This research utilizes the Light Gradient Boosting Machine (LightGBM), incorporating the number of power outages experienced at the county level, geographic details, weather information, and lagged outage and lagged weather data. The developed models were broadly divided into two groups, with six models in each group - one group without optimization and another with optimization, totaling 12 trained models. For model optimization, Bayesian optimization was employed using Root Mean Squared Error (RMSE) as the objective function. In results, when comparing Group 2 (the optimized group) with Group 1 (the non-optimized group), it was found that optimization did not always lead to a reduction in RMSE and Mean Absolute Error (MAE). However, in terms of Mean Directional Accuracy (MDA), while all results in Group 1 were below the baseline accuracy of 0.33, all results in Group 2 exceeded 0.33, with some cases showing an increase of more than three times the baseline. The results indicated that, in the optimized model group, Population and Pressure were the most influential factors when using current weather data and geographical information. When using lagged data, lagged recorded outages and lagged Pressure emerged as the most significant factors. Among the 12 developed models, the L-1-2-O model showed the lowest RMSE and MAE, as well as the highest accuracy, with values of 390.62 households and 168.13 households, respectively. To normalize the RMSE and MAE values, each metric was divided by the average number of households among the counties in Texas. For the L-1-2-O model, the scaled RMSE was 0.88% and the scaled MAE was 0.38%. In terms of MDA, which indicates the accuracy of the prediction direction, the L-1-O model achieved the highest score of 0.41. Although this study focused on Texas, which suffered the greatest impact from the winter storms in 2021, with additional validation, the methodology used in this research could be applied to other regions.

Lee, Jangjae [Texas A & M Univ., College Station, ↗

Reducing model error using optimized galaxy selection: weak lensing cluster mass estimation

Galaxy clusters are one of the most powerful probes to study extensions of General Relativity and the Standard Cosmological Model. Upcoming surveys like the Vera Rubin Observatory’s Legacy Survey of Space and Time are expected to revolutionise the field, by enabling the analysis of cluster samples of unprecedented size and quality. To reach this era of high-precision cluster cosmology, the mitigation of sources of systematic error is crucial. A particularly important challenge is bias in cluster mass measurements induced by the mismodelling of photometric redshift estimates of source galaxies. This work proposes a method to optimise the source sample selection in cluster weak lensing analyses drawn from wide-field survey lensing catalogs to reduce the bias on reconstructed cluster masses. We use a combinatorial optimisation scheme and methods from variational inference to select galaxies in latent space to produce a probabilistic galaxy source sample catalog for highly accurate cluster mass estimation. We show that our method reduces the critical surface mass density Σ crit relative modelling bias on the 60-70% level, while maintaining up to 90% of galaxies. We highlight that our methodology has applications beyond cluster mass estimation as an approach to jointly combine galaxy selection and model inference under sources of systematics.

79 ASTRONOMY AND ASTROPHYSICS↗

Enhanced Feedstock Characterization and Modeling to Facilitate Optimal Preprocessing and Deconstruction of Corn Stover (Final Report)

This project addresses the challenge of processing corn stover by fractionating this biomass feedstock to both streamline processing and generate new potential co-products. Additionally, the project developed new field-deployable analytical tools that can be coupled with empirical models that were used to predict feedstock properties and processing performance. The overall scope of this project was: (1) identify conditions for optimal corn stover fractionation using a two- stage physical fractionation, (2) assess how physical fractionation impacts properties, partitioning of biomass, and response to processing, (3) further adapt, develop, and validate several advanced characterization tools for assessing biomass properties that can be linked to processing behavior, and (4) develop and validate predictive models based on measurements that can be performed “in the field” or “at the biorefinery gate” to predict feedstock processing behavior (preprocessing and deconstruction). The first objective employed pre-separation processing (size reduction) which was next subjected to enhanced separations to yield fractions enriched or depleted in select compositional components or properties. For the second objective, fractions were screened for their response to post-separation processing (pretreatment and enzymatic hydrolysis). Detailed characterization profiles were developed and dynamic image analysis to assess distribution of particle size and morphology. For the final objective, we utilized these tools to develop empirical models to assess the relative abundance of tissue type in order to assess fractionation efficacy and to predict fraction performance during pretreatment and enzymatic hydrolysis.

09 BIOMASS FUELS↗

Electric Drive Technologies Research: ELT223 Component Modeling, Co-Optimization, and Trade-Space Evaluation Annual Report

This project is intended to support the development of new traction drive systems that meet the targets of 100 kW/L for power electronics and 50 kW/L for electric machines with reliable operation to 300,000 miles. To meet these goals, new designs must be identified that make use of state-of-the-art and next-generation electronic materials and design methods. Designs must exploit synergies between components, for example converters designed for high-frequency switching using wide band gap (WBG) devices and ceramic capacitors. This project included: (1) a survey of available technologies; (2) investigating new technologies, that for example, reduce volume of thermal management or magnetic components; (3) the development of computer aided design tools that consider the converter volume, reliability, and electrical performance; (4) exercising the design software to evaluate performance gaps and predict the impact of certain technologies and design approaches, i.e. GaN semiconductors, ceramic capacitors, ceramic thermal management components, and select topologies; (5) building and testing hardware prototypes to validate models and concepts. The design tools enable co-optimization of the power module and passive elements and provide some design guidance. At the end of the project, new advanced computing methods, such as machine learning approaches, were considered.

33 ADVANCED PROPULSION SYSTEMS↗

Component Modeling, Co-Optimization, and Trade-Space Evaluation (FY2021 Annual Progress Report)

This project is intended to support the development of new traction drive systems that meet the targets of 100 kW/L for power electronics and 50 kW/L for electric machines with reliable operation to 300,000 miles. To meet these goals, new designs must be identified that make use of state-of-the-art and next-generation electronic materials and design methods. Designs must exploit synergies between components, for example converters designed for high-frequency switching using wide band gap devices and ceramic capacitors. This project includes: (1) a survey of available technologies; (2) the development of design tools that consider the converter volume and performance; (3) exercising the design software to evaluate performance gaps and predict the impact of certain technologies and design approaches, i.e. GaN semiconductors, ceramic capacitors, and select topologies; and (4) building and testing hardware prototypes to validate models and concepts. Early instantiations of the design tools enable co-optimization of the power module and passive elements and provide some design guidance; later instantiations will enable the co-optimization of inverter and machine. Prototype testing begins with evaluation of simpler conversion topologies (i.e. the half-bridge boost converter) and progresses with fabrication of prototype inverter drives.

33 ADVANCED PROPULSION SYSTEMS↗

Guided search for desired functional responses via Bayesian optimization of generative model: Hysteresis loop shape engineering in ferroelectrics

Advances in theoretical modeling across multiple disciplines have yielded generative models capable of high veracity in predicting macroscopic functional responses of materials emerging as a result of complex non-local interactions. Correspondingly, of interest is the inverse problem of finding the model parameter that will yield desired macroscopic responses, such as stress–strain curves, ferroelectric hysteresis loops, etc. Here, we suggest and implement Gaussian process based methods that allow to effectively sample the degenerate parameter space of a complex non-local model to output regions of parameter space which yield desired functionalities. In this work, we discuss the specific adaptation of the acquisition function and sampling function to make the process efficient and balance the efficient exploration of parameter space for multiple possible minima and exploitation to densely sample the regions of interest where target behaviors are optimized. Additionally, this approach is illustrated via the hysteresis loop engineering in ferroelectric materials but can be adapted to other functionalities and generative models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Simulation Modeling Approach to Optimizing Nuclear Waste Dispositioning

The dispositioning of nuclear waste generated at facilities across the country is an ongoing battle that affects us all. National laboratories and research centers dealing in medical research, clean energy, and other nuclear activities such as the Department of Energy (DOE) facilities face the need to properly manage and dispose of nuclear waste. A dynamic modeling solution would enable the DOE and others to make decisions on waste disposal and technological options. In doing so, this research explores modeling techniques using available data to address these situations. The focus being on developing an initial robust and adaptable discrete event model using the ExtendSim tool. This modeling effort will target the dispositioning of transuranic waste at the Savannah River National Laboratory (SRNL) which can be expanded to represent the current state of disposition process for waste generated at other DOE facilities. The model aims to assess resource allocation and waste processing options to stabilize productivity and cut the backlog of nuclear waste. By assessing the results of different scenarios, this research aims to provide actionable insights for the DOE. This approach has the potential to significantly improve the management of radioactive waste, offering the capability of evaluating options for optimizing the process for nuclear waste disposal. The findings of this study can serve as a valuable resource for decision-makers and other national laboratories, or research entities engaged in nuclear operations by enabling them to make more informed choices.

Andaverde, Alexis↗

Towards Next-Generation Urban Decision Support Systems through AI-Powered Construction of Scientific Ontology Using Large Language Models—A Case in Optimizing Intermodal Freight Transportation

The incorporation of Artificial Intelligence (AI) models into various optimization systems is on the rise. However, addressing complex urban and environmental management challenges often demands deep expertise in domain science and informatics. This expertise is essential for deriving data and simulation-driven insights that support informed decision-making. In this context, we investigate the potential of leveraging the pre-trained Large Language Models (LLMs) to create knowledge representations for supporting operations research. By adopting ChatGPT-4 API as the reasoning core, we outline an applied workflow that encompasses natural language processing, Methontology-based prompt tuning, and Generative Pre-trained Transformer (GPT), to automate the construction of scenario-based ontologies using existing research articles and technical manuals of urban datasets and simulations. From these ontologies, knowledge graphs can be derived using widely adopted formats and protocols, guiding various tasks towards data-informed decision support. The performance of our methodology is evaluated through a comparative analysis that contrasts our AI-generated ontology with the widely recognized pizza ontology, commonly used in tutorials for popular ontology software. We conclude with a real-world case study on optimizing the complex system of multi-modal freight transportation. Our approach advances urban decision support systems by enhancing data and metadata modeling, improving data integration and simulation coupling, and guiding the development of decision support strategies and essential software components.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Development of an Efficient Conjugate Heat Transfer Modeling Framework to Optimize Mixing-Limited Combustion of Ethanol in a Diesel Engine

Mixing controlled combustion of alcohol fuels has been identified as a promising technology based on their low propensity for particulate and NOx production, but the higher heats of vaporization and auto-ignition temperatures of these fuels make their direct use in diesel engine architectures a challenge. To realize the potential of alcohol-fueled combustion, a computational fluid dynamics (CFD) modeling framework is developed, validated, and exercised to identify designs that maximize engine thermal efficiency. To evaluate the use of thermal barrier coatings (TBCs), a simplified one-dimensional (1D) conjugate heat transfer (CHT) modeling framework is employed. The addition of the 1D CHT model only increases the computational expense by 15% relative to traditional approaches, yet offers more accurate heat transfer predictions over constant temperature boundary conditions. The validated model is then used to explore a range of injector orientations and piston bowl geometries. Using a design of experiments (DoE) approach, several designs were identified that improved fuel-air mixing, shortened the combustion duration, and increased thermal efficiency. The most promising design was fabricated and tested in a Caterpillar 1Y3700 single-cylinder oil test engine (SCOTE). Engine testing confirmed the findings from the CFD simulations and found that the co-optimized injector and piston bowl design yielded over 2-percentage point increase in thermal efficiency at the same equivalence ratio (0.96) and over 6-percentage point increase at the same engine load (10.1 bar indicated mean effective pressure (IMEP)), while satisfying design constraints for peak pressure and maximum pressure rise rate.

Magnotti, Gina M.↗