SEARCH · Engineering Papers

Results for “Frameworks”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,225 records · Page 68

All sources NASA NTRS DOE OSTI

DOE OSTI2023

A publicly available PyTorch-$\mathrm{ABAQUS}$ $\mathrm{UMAT}$ deep-learning framework for level-set plasticity

Here this paper introduces a publicly available PyTorch-ABAQUS deep-learning framework of a family of plasticity models where the yield surface is implicitly represented by a scalar-valued function. In particular, our focus is to introduce a practical framework that can be deployed for engineering analysis that employs a user-defined material subroutine (UMAT/VUMAT) for ABAQUS, which is written in FORTRAN. To accomplish this task while leveraging the back-propagation learning algorithm to speed up the neural-network training, we introduce an interface code where the weights and biases of the trained neural networks obtained via the PyTorch library can be automatically converted into a generic FORTRAN code that can be a part of the UMAT/VUMAT algorithm. To enable third-party validation, we purposely make all the data sets, source code used to train the neural-network-based constitutive models, and the trained models available in a public repository. Furthermore, the practicality of the workflow is then further tested on a dataset for anisotropic yield function to showcase the extensibility of the proposed framework. A number of representative numerical experiments are used to examine the accuracy, robustness and reproducibility of the results generated by the neural network models.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Framework for predicting the fractionation of complex liquid feeds via polymer membranes

The separation of complex liquid hydrocarbon mixtures was recently demonstrated using the glassy polymer SBAD-1, showing that small molecule fractionation is possible by such organic membrane materials. Here, in this work, we develop a framework that will enable workable predictions of permeate flux and composition in complex hydrocarbon liquids through intrinsically porous glassy polymers. The predictions are made by incorporating experimentally-derived unary sorption and diffusion parameters in a Maxwell-Stefan framework coupled with multicomponent sorption models and various distinct diffusion phenomena. Across the range of sorption and diffusion phenomena considered, both the conventional Flory-Huggins model and the proposed Langmuir + Flory-Huggins sorption model combined with a simple average guest diffusivity or a more complex free-volume theory-based transport resulted in the lowest prediction error for three chosen multicomponent separations. The proposed Maxwell-Stefan framework simply requires pure component transport parameters to allow a fast approximation of the separation of multicomponent liquid hydrocarbon feeds that can potentially be extended to more complex feeds such as crude oil fractions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Facile microwave synthesis of zirconium metal-organic framework thin films on gold and silicon and application to sensor functionalization

Zirconium-based metal-organic frameworks, including UiO-66 and related frameworks, have become the focus of considerable research in the area of chemical warfare agent (CWA) decontamination. However, little work has been reported exploring these metal-organic frameworks (MOFs) for CWA sensing applications. For many sensing approaches, the growth of high-quality thin films of the active material is required, and thin film growth methods must be compatible with complex device architectures. Several approaches to synthesize thin films of UiO-66 have been described but many of these existing methods are complex or time consuming. In this work, we describe the development of a simple and rapid microwave assisted synthesis of oriented UiO-66 thin films on unmodified silicon (Si) and gold (Au) substrates. Thin films of UiO-66 and UiO-66-NH 2 can be grown in as little as 2 min on gold substrates and 30 min on Si substrates. The film morphology and orientation are characterized and the effects of reaction time and temperature on thin film growth on Au are investigated. Both reaction time and temperature impact the overgrowth of protruding discrete crystallites in the thin film layer but, surprisingly, no strong correlation is observed between film thickness and reaction time or temperature. We also briefly describe the synthesis of Zr/Ce solid solution thin films of UiO-66 on Au and report the first synthesis of a solid solution thin film MOF. Finally, we demonstrate the utility of the microwave method for the facile functionalization of two sensor architectures, plasmonic nanohole arrays and microresonators, with UiO-66 thin films.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Machine learning framework for predicting uranium enrichments from M400 CZT gamma spectra

A machine learning framework was developed for predicting uranium enrichments from M400 CZT gamma spectra. This framework leverages the availability of a large amount of measured M400 gamma spectra and uses a recently updated version of Gamma Detector Response and Analysis Software (GADRAS) for gamma spectrum analysis and generation. It also leverages the existing machine learning modules in Python for gamma spectrum data processing, curation, model training, benchmarking, and optimization of the deep machine learning models. The framework is used to develop a deep learning model to analyze gamma spectra from a set of U 3 O 8 samples with enrichments ranging from 0.31 to 93.17% and UF 6 cylinders with enrichments ranging from 0.2 to 4.95%, and the model performance is tested using a set of measured spectra and the respective declared enrichment values. Results show that the model can correctly classify 99.35% of the U 3 O 8 sample enrichments, and can predict the samples’ enrichments within an average absolute error of 0.099% (in percentage points of enrichment). For the UF 6 cylinders, the average absolute error was approximately 0.03%, with an accuracy of 98% in classifying discrete enrichment values of UF 6 samples. Finally, the results also show that the model has performed significantly better in terms of predicting enrichments in UF 6 cylinders based on measured gamma spectra than the GEM code, with a standard deviation (of the relative errors) of 2.23% (compared with the 11.51% value for the GEM code) based on results from a set of test data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

A data-driven framework for error estimation and mesh-model optimization in system-level thermal-hydraulic simulation

We report over the past decades, several computer codes have been developed for simulation and analysis of thermal-hydraulics and system response in nuclear reactors under operating, abnormal transient, and accident conditions. However, simulation errors and uncertainties still inevitably exist even while these codes have been extensively assessed and used. In this work, a data-driven framework (Optimal Mesh/Model Information System, OMIS) is formulated and demonstrated to estimate simulation error and suggest optimal selection of computational mesh size (i.e., nodalization) and constitutive correlations (e.g., wall functions and turbulence models) for low-fidelity, coarse-mesh thermal-hydraulic simulation, in order to achieve accuracy comparable to that of high-fidelity simulation. Using results from high-fidelity simulations and experimental data with many fast-running low-fidelity simulations, an error database is built and used to train a machine learning model that can determine the relationship between local simulation error and local physical features. This machine learning model is then used to generate insight and help correct low-fidelity simulations for similar physical conditions. The OMIS framework is designed as a modularized six-step procedure and accomplished with state-of-the-art methods and algorithms. A mixed-convection case study was performed to illustrate the entire framework.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Development of machine learning framework for interface force closures based on bubble tracking data

Interfacial force closures in the two-fluid model play a critical role for the predictive capabilities of void fraction distribution. However, the practices of interfacial force modeling have long been challenged by the inherent physical complexity of the two-phase flows. The rapidly expanding computational capabilities in the recent years have made high-fidelity data from the interface-captured direct numerical simulation become more available, and hence potential for data-driven interfacial force modeling has prevailed. In this work, we established a data-driven modeling framework integrated to the HZDR multiphase Eulerian-Eulerian framework for computational fluid dynamics simulations. The data-driven framework is verified in a benchmark problem, where a feedforward neural network managed to capture the non-linear mapping between bubble Reynolds number and drag coefficient and reproduce the void distribution resulting from the baseline model in the test case. The second focus is on utilizing the bubble tracking data set to form a closure for the bubble drag in the turbulent bubbly flow, in which the drag coefficient is set to be correlated with the bubble Reynolds number and the Eötvös number. Pseudo-steady state filtering in the Frenet Frame was carried out to obtain the drag coefficient from the turbulent bubbly flow data. The performance of the data-driven drag model is also examined through a case study, where improvement of model’s prediction near-wall is regarded necessary. In conclusion, discussion and further plans of investigation are provided.

42 ENGINEERING↗

DOE OSTI2023

BISON-FIPD integration enhanced low-burnup SFR metallic fuel swelling model evaluation framework

Experiments indicated that metallic fuel in sodium-cooled fast reactors (SFRs) rapidly swells radially and axially at low burnup. Despite that, prior studies have been focused on describing high burnup axial fuel elongation. With recent conventional and non-conventional metallic fuel concepts being considered for license applications, understanding multidimensional fuel swelling at a wide range of burnup levels is important to fuel analysis and qualification activities. Here, we report the development and demonstration efforts of a low-burnup SFR metallic fuel swelling model evaluation framework using the BISON advanced fuel performance code. The framework leverages the Integral Fast Reactor (IFR) program X423 experiment data through the ongoing integration project to enable standardized and automated use of legacy metallic fuel irradiation data maintained in the SFR fuel irradiation and physics database (FIPD) for BISON metallic fuel model verification and validation. In conclusion, the performance of the framework was demonstrated using the two representative metallic fuel swelling model sets implemented in BISON, with a series of insights about future advanced swelling model development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

A hybrid surrogate modeling framework for the Digital Twin of a Fluoride-salt-cooled High-temperature Reactor (FHR)

While nuclear energy is a non-greenhouse-gas emitting energy source, expensive operational costs due to the high-level of safety requirements decreases their competitiveness in the sustainable energy market. Advanced reactor concepts paired with Digital Twins aim to increase the commercialization gains of nuclear energy by reducing operational costs, increasing reactor reliability and enhancing power generation. To support Digital Twin tasks such as real-time autonomous control, proactive maintenance monitoring or optimizing power demand operations, a fast and accurate virtual representation of the Nuclear Power Plant (NPP) is required. The computational cost of high-fidelity, physics-based models are unsuitable for real-time analysis or scalability. Here, in this work, a hybrid surrogate modeling framework is developed fora Fluoride-salt-cooled High-temperature Reactor (FHR) that leverages physics-inspired models for key reactor components and uses data-driven methods for rapid system state space prediction. The Xenon reactivity feedback model is integrated to inform the surrogate model about the reactor core and the homologous pump theory model is the basis for representing pump degradation. Using a detailed, two dimensional thermal hydraulics model to generate data on the FHR, we train a network of Vectorized Autoregressive Moving-Average with eXogenous input (VARMAX) models to predict the remaining state values. The result is a surrogate model that provides a detailed reactor state representation of 41 system states and a pump degradation analysis. The framework is applied to Load Follows profiles, yielding high accuracy and a speedup that is more than 4000x faster compared to the higher- fidelity thermal hydraulics model, enabling real-time operational intelligence and applications in long horizon predictions. While the surrogate model framework is demonstrated for the particular case of FHR, the hybrid physical/data-driven modeling approach including the network of surrogates and the underlying modularity has the potential to be applied to other physical asset systems.

Digital Twins↗

DOE OSTI2021

The BEST framework for the search for the QCD critical point and the chiral magnetic effect

The Beam Energy Scan Theory (BEST) Collaboration was formed with the goal of providing a theoretical framework for analyzing data from the Beam Energy Scan (BES) program at the relativistic heavy ion collider (RHIC) at Brookhaven National Laboratory. The physics goal of the BES program is the search for a conjectured QCD critical point as well as for manifestations of the chiral magnetic effect. We describe progress that has been made over the previous five years. This includes studies of the equation of state and equilibrium susceptibilities, the development of suitable initial state models, progress in constructing a hydrodynamic framework that includes fluctuations and anomalous transport effects, as well as the development of freezeout prescriptions and hadronic transport models. Lastly, we address the challenge of integrating these components into a complete analysis framework. This document describes the collective effort of the BEST Collaboration and its collaborators around the world.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Development of multi-objective core optimization framework and application to sodium-cooled fast test reactors

The optimization of a Sodium-cooled Fast Reactor (SFR) core is a challenging process, due to the large number of design parameters, the nonlinearities among inputs and outputs, and the complicated correlation among output parameters. This study attempts to develop a generalized framework for the SFR core optimization by coupling the sensitivity analysis, advanced optimization algorithm, and optionally the surrogate modeling. The framework is built based on the fast reactor modeling capability of the Argonne Reactor Computation (ARC) suite and the sensitivity analysis and optimization modules embedded in the DAKOTA code, both have been integrated within the NEAMS Workbench. The genetic algorithm is selected as the optimization method for its robustness, while the option of surrogate modeling is also explored to alleviate the computational burden caused by employing the ARC direct core physics simulation and thus enhance the efficiency of the optimization. Finally, the normalized deviations of performance parameters of the near-optimal solution from those of the ideal core are calculated and used as criteria to down select the final core design. The developed framework is applied to the Advanced Burner Test Reactor (ABTR) core, and optimal solutions are determined by balancing various objectives simultaneously, including peak fast flux, core volume, power, reactivity swing, plutonium mass feed, while at the same time satisfying the predefined constraints due to safety or economics considerations. The optimal ABTR core design obtained using the direct physical simulation and surrogated model are compared and discussed. It is found that using the accurately constructed surrogate models can significantly reduce the required computational time while maintaining satisfactory accuracy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

GeN-ROM—An OpenFOAM®-based multiphysics reduced-order modeling framework for the analysis of Molten Salt Reactors

This work presents a projection-based multiphysics Model Order Reduction (MOR) framework for the analysis of nuclear systems and its application to parametric simulations of Molten Salt Reactors (MSR). The framework, named GeN-ROM, is developed using OpenFOAM® and employs a Proper Orthogonal Decomposition aided Reduced-Basis technique (POD-RB). It can be used to reduce steady-state and transient multiphysics problems involving parametric fluid dynamics, heat exchange, and neutronics phenomena. For the treatment of structural elements in the hydraulic systems, a porous medium approach has been adopted. The reduction process is data-driven and snapshot information is extracted via POD to learn the solution manifold and to build global spatial basis functions. At the data collection phase, GeN-ROM makes use of the solvers available in GeN-Foam, a similarly OpenFOAM®-based multiphysics framework developed for the analysis of nuclear reactors. The global bases are used both to approximate the solution fields and to project the full-order equations onto lower-dimensional subspaces, thus considerably reducing the number of unknowns in a numerical system. This reduction leads to significant computational speedups, which is ideal for multi-query applications such as uncertainty quantification or design optimization. The developed tool has been tested using a 2D multiphysics model of the Molten Salt Fast Reactor (MSFR) with steady-state and transient scenarios, with speedups on the order of 10 – 10 5 .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Calibration of linear contact stiffnesses in discrete element models using a hybrid analytical-computational framework

Efficient selections of particle-scale contact parameters in discrete element modelling remain an open question. The purpose of this study is to provide a hybrid calibration framework to estimate linear contact stiffnesses (normal and tangential) for both two-dimensional and three-dimensional simulations. Analytical formulas linking macroscopic parameters (Young's modulus, Poisson's ratio) to mesoscopic particle parameters for granular systems are derived based on statistically isotropic packings under small-strain isotropic stress conditions. By taking the derived analytical solutions as initial approximations, the gradient descent algorithm automatically obtains a reliable numerical estimation. The introduced framework is validated with several numerical cases including randomly distributed monodisperse and polydisperse packings. The results show that this hybrid method practically reduces the time for artificial trials and errors to obtain reasonable stiffness parameters. The proposed framework can also be extended to other parameter calibration problems in DEM.

Calibration method↗

DOE OSTI2021

A geospatial environmental and techno-economic framework for sustainable phosphorus management at livestock facilities

Nutrient pollution of waterbodies is a major worldwide water quality problem. Excessive use and discharge of nutrients can lead to eutrophication and algal blooms in fresh and marine waters, resulting in environmental problems associated with hypoxia, public health issues related to the release of toxins and freshwater scarcity. A promising option to address this problem is the recovery of nutrient releases prior to being discharged into the environment. Driven by the sustainable materials management concept, the COW2NUTRIENT (Cattle Organic Waste to NUTRIent and ENergy Technologies) framework is developed for the techno-economic evaluation and selection of nutrient recovery systems at livestock facilities. Furthermore, environmental vulnerability to nutrient pollution determined through a geographic information system (GIS)-based model and techno-economic information of different state-of-the-art nutrient management technologies are combined in a multi-criteria decision analysis (MCDA) model, resulting in the selection and economic analysis of the most suitable process for each studied livestock facility. This framework has been employed for studying the implementation of sustainable phosphorus management systems at 2,217 livestock facilities in the Great Lakes area, resulting in capital expenses of 2.5 billion USD if only phosphorus recovery technologies are installed, and up to 5.2 billion USD if nutrient management is combined with biogas and power production. However, considering potential economic incentives for the recovery of phosphorus, net revenues up to 230 million USD per year can be achieved. Therefore, the framework presented reveals the potential of implementing nutrient management systems at regional scale for the abatement of phosphorus releases from livestock facilities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

A framework and calculator for evaluating the impacts of shelf life extension and other food loss and waste reduction technologies

Optimization of the food supply chain (FSC) depends on reducing food waste, especially at the consumer stage, where a substantial portion of food is not eaten, but instead disposed of via landfill, incineration, or in-sink disposals. One key strategy is to increase the time that consumers have before food goes bad or expires. This study developed a framework to assess the efficacy of shelf-life extension (SLE) technologies for mitigating food loss and waste (FLW), such as packaging improvements. The impact flows through the entire FSC, reducing FLW, energy use, and other inputs at each stage. The framework and resulting calculator can be used to evaluate the impact of FLW reduction at any stage for any food commodity. As shown by two SLE cases, the calculator is valuable for policy-makers, government entities, and professionals, specifically those in marketing, business development, and capital projects teams, to comprehensively evaluate the impacts of FLW reduction technologies and practices. The framework and calculator are sensitive to the shape of the consumption curve, the fraction of inedible waste, and the current shelf life. The calculator was used to assess the impacts of the United States goal of reducing food waste by consumers through various SLE lengths. It was found that uptake of several near-ready-to-deploy SLE technologies would reduce annual food production demand by about 10–19 MMT and supply chain energy consumption by 240–410 PJ in the United States.

Food loss and waste (FLW)↗

DOE OSTI2023

Aggregate residential demand flexibility behavior: A novel assessment framework

Residential demand flexibility (DF) could save the U.S. electric grid up to 10 GW of peak demand while supporting increased amounts of renewable generation. However, less than 40% of the estimated DF peak reduction capacity is currently realized, and less than 8% of American households are enrolled. These low participation rates are combined with high rates of "overriding" a DF event and eventual opt-outs among enrolled customers. There is still not a comprehensive understanding of the drivers of DF participation and occupant interaction with DF program signals. We, therefore, present a novel survey processing framework to assess occupant DF-relevant behavior from the American Time Use Survey (ATUS). Using the framework, we summarize both the extensive and intensive behavior of more than 200,000 ATUS respondents (2003-2018 data) and provide insights on the DF-relevant behavior of residential occupants, which is generally overlooked in the literature. Here we use the framework to identify the activity priorities of residential occupants in the United States during different DF-relevant periods (critical peak, peak, and off-peak). These preferred activities capture overlooked routine behaviors that could be barriers to DF participation, if ignored, and might explain the high levels of overrides often exhibited by participants of demand response.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Predictive performance modeling framework for a novel enclosed particle receiver configuration and application for thermochemical energy storage

Concentrating solar power (CSP) plants can provide dispatchable power with a thermal energy storage capability for increased renewable-energy grid penetration. Particle-based CSP systems permit higher temperatures, and thus, potentially higher solar-to-electric efficiency than state-of-the-art molten-salt heat-transfer systems. This paper describes a detailed numerical analysis framework for estimating the performance of a novel, geometrically complex, enclosed particle receiver design. The receiver configuration uses arrays of small tubular absorbers to collect and subsequently transfer solar energy to a flowing particulate medium. The enclosed nature of the receiver design renders it amenable to either an inert heat-transfer medium, or a reactive heat-transfer medium that requires a controllable ambient environment. The numerical analysis framework described in this study is demonstrated for the case of thermal reduction of CaCr 0.1 Mn 0.9 O 3-$\delta$ for thermochemical energy storage. The modeling strategy consists of Monte Carlo ray tracing for absorbed solar-energy distributions from a surround heliostat field, computational fluid dynamics modeling of small-scale local tubular arrays, surrogate response surfaces that approximately capture simulated tubular array performance, a quasi-two-dimensional reduced-order description of counter-flow reactive solids and purge gas, and a radiative exchange model applied to embedded-cavity structures at the size scale of the full receiver. In this work we apply the numerical analysis strategy to a single receiver configuration, but the framework can be generically applicable to alternative enclosed designs. In conclusion, we assess sensitivity of receiver performance to surface optical properties, heat-transfer coefficients, solids outlet temperature, and purge-gas feed rates, and discuss the significance of model assumptions and results for future receiver development.

14 SOLAR ENERGY↗

DOE OSTI2015

POLARIS: Agent-based modeling framework development and implementation for integrated travel demand and network and operations simulations

Here, we discuss the development of an agent-based modelling software development kit, and the implementation and validation of a model using it that integrates dynamic simulation of travel demand, network supply and network operations. A description is given of the core utilities in the kit: a parallel discrete event engine, interprocess exchange engine, and memory allocator, as well as a number of ancillary utilities: visualization library, database IO library, and scenario manager. The overall framework emphasizes the design goals of: generality, code agility, and high performance. This framework allows the modeling of several aspects of transportation system that are typically done with separate stand-alone software applications, in a high-performance and extensible manner. The issue of integrating such models as dynamic traffic assignment and disaggregate demand models has been a long standing issue for transportation modelers. The integrated approach shows a possible way to resolve this difficulty. The simulation model built from the POLARIS framework is a single, shared-memory process for handling all aspects of the integrated urban simulation. The resulting gains in computational efficiency and performance allow planning models to be extended to include previously separate aspects of the urban system, enhancing the utility of such models from the planning perspective. Lastly, initial tests with case studies involving traffic management center impacts on various network events such as accidents, congestion and weather events, show the potential of the system.

42 ENGINEERING↗

DOE OSTI2023

Developing a small participant framework: An investigation of mode choice influential factors

An in-depth comprehension of the changing impact of mode choice influencing factors is essential in planning for behavior-adaptive mode shift policies. This study developed a framework to investigate a method of evaluation of the changes in mode choice using a small participation pool. A field application in Pima County, Arizona was developed to test the developed framework to evaluate the impact of a real transit experience. Twenty-two participants were recruited and repeated measurements were taken before and after their transit trip. The results revealed that people are less susceptible to their mental biases after a transit trip and consider more objective elements such as walking time. The developed framework resulted in successful evaluation methods that are reproducible for other application study designs. Thus, the results further present that low participant recruitment in application-based field studies can be accomplished using this developed methodology, for other regions and studies.

99 GENERAL AND MISCELLANEOUS↗