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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Impacts of benchmarking choices on inferred model skill of the Arctic–Boreal terrestrial carbon cycle

Abstract Land surface models require continuous validation against observations to improve and reduce simulation uncertainty. However, inferred model performance can be heavily influenced by subjective choices made in the selection and application of observational data products. A key area often misrepresented by models is the Arctic–Boreal region, which is a potential tipping point region in Earth’s climate system due to large permafrost carbon stocks that are vulnerable to release with climate warming. We use the International Land Model Benchmarking (ILAMB) framework to evaluate how the model skill of TRENDY-v9 models varies based on the choice of observational-based benchmark and how benchmarks are applied in model evaluation. This analysis uses global datasets integrated into ILAMB and new, regionally-specific observational products from the Arctic–Boreal Vulnerability Experiment. Our results cover the overall time period of 1979–2019 and show that model scores can vary substantially depending on the data product applied, with higher model scores indicating better model performance against observations. The lowest model scores occur when benchmarked against regional, compared to global, datasets. We also evaluate observed and modeled functional relationships between ecosystem respiration and air temperature and between gross primary production and precipitation. Here, we find that the magnitude and shape of the responses are strongly impacted by the choice of observational dataset and the approach used to construct the functional relationship benchmark. These results suggest that model evaluation studies could conclude a false sense of model skill if only using a single benchmark data product or if not applying regional data products when performing a regional model analysis. Collectively, our findings highlight the influence of benchmarking choices on model evaluation and point to the need for benchmarking guidelines when assessing model skill.

Poe, Jeralyn (ORCID:0000000318495278)↗
DOE OSTI2023

Application of machine learning for modeling brønsted-guggenheim-scatchard specific ion interaction theory (SIT) coefficients

Machine learning methodologies can provide insight into Brønsted-Guggenheim-Scatchard specific ion interaction theory (SIT) parameter values where experimental data availability may be limited. This study develops and executes machine learning frameworks to model the SIT interaction coefficient, ε. Key findings include successful estimations of ε via artificial neural networks using clustering and value prediction approaches. Additionally, applicability to other chemical parameters is also assessed briefly. Models developed here provide support for a use-case of machine learning in geologic nuclear waste disposal research applications, namely in predictions of chemical behaviors of high ionic strength solutions (i.e., subsurface brines).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Efficient Reliability Analysis using Generalized Multifidelity Modeling and Explainable Active Learning

To assess the reliability of critical technologies like nuclear plants and infrastructure systems and improve the robustness of design, engineers have to quantify the uncertainties surrounding the system behavior accurately. However, the complexity of the problem can make standard reliability analysis algorithms prohibitively expensive, primarily due to the high computational cost of estimating the system response at each iteration. This cost can be greatly reduced by using multi-fidelity modeling and machine learning to build a surrogate model to replace the expensive response function. We propose a general and robust method for building surrogates from multiple Low Fidelity (LF) models coupled with machine learning to retain accuracy. Our framework first constructs “Corrected Low Fidelity models” (CLFs) by coupling a High Fidelity (HF) model inferred Gaussian Process correction term with each of the LF models. It then uses the correction terms to assign model probabilities to each of these CLFs in an explainable way before using them to assemble the final surrogate. No assumptions are made about the type of the LF models or their correlation with the HF model. The proposed surrogate modeling framework is used within the subset simulation algorithm (a variance-reduced MCMC-based reliability analysis algorithm) for enhanced efficiency. Additionally, an active learning step is added to the algorithm to adaptively decide when the surrogate is not sufficiently accurate, at which point the HF model is called and used to refine the surrogate. Through a frame buckling example, our method is shown to be highly efficient at reducing the expensive HF model calls while accurately estimating the failure probability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Phenomenology of TMD parton distributions in Drell-Yan and 𝑍 0 boson production in a hadron structure oriented approach

We present a first practical implementation of a recently proposed hadron structure oriented (HSO) approach to transverse momentum dependent (TMD) phenomenology applied to Drell-Yan-like processes, including lepton pair production at moderate 𝑄 2 and 𝑍 0 boson production. We compare and contrast general features of our methodology with other common practices and emphasize aspects that we view as improvements. Separately, we discuss the importance of treatments that preserve various theoretical properties of the nonperturbative parts of TMD parametrizations for future applications that have the extraction of hadron structure as a primary goal. These include the HSO’s preservation of a basic TMD parton-model-like framework even while accounting for full TMD factorization and evolution, explicit preservation of the integral relationship between TMD and collinear parton density functions, and the ability to meaningfully compare different theoretical models of nonperturbative TMD parton distributions. In our examples, we show that there is significant sensitivity at moderate 𝑄 2 to both the form of the nonperturbative transverse momentum dependence and the parametrization of collinear parton densities. However, we also find that evolving to 𝑄 2 =𝑀$^2_𝑍$, without fitting, results in a satisfactory postdiction of existing data for 𝑍0 production, nearly independently of the modeling of nonperturbative transverse momentum behavior. We argue that this demonstrates that moderate 𝑄 measurements should be given greater weight than high 𝑄 measurements in extractions of nonperturbative transverse momentum dependence. We also obtain new extractions of the nonperturbative Collins-Soper kernel within the HSO approach. We discuss its features and compare with some earlier extractions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A multiscale anisotropic polymer network model coupled with phase field fracture

The study of polymers has continued to gain substantial attention due to their expanding range of applications, spanning essential engineering fields to emerging domains like stretchable electronics, soft robotics, and implantable sensors. These materials exhibit remarkable properties, primarily stemming from their intricate polymer chain network, which, in turn, increases the complexity of precisely modeling their behavior. Especially for modeling elastomers and their fracture behavior, accurately accounting for the deformations of the polymer chains is vital for predicting the rupture in highly stretched chains. Despite the importance, many robust multiscale continuum frameworks for modeling elastomer fracture tend to simplify network deformations by assuming uniform behavior among chains in all directions. Recognizing this limitation, our study proposes a multiscale fracture model that accounts for the anisotropic nature of elastomer network responses. At the microscale, damage in the chains is assumed to be driven by both the chain's entropy and the internal energy due to molecular bond distortions. In order to bridge the stretching in the chains to the macroscale deformation, we employ the maximal advance path constraint network model, inherently accommodating anisotropic network responses. As a result, chains oriented differently can be predicted to exhibit varying stretch and, consequently, different damage levels. To drive macroscale fracture based on damages in these chains, we utilize the micromorphic regularization theory, which involves the introduction of dual local-global damage variables at the macroscale. The macroscale local damage variable is obtained through the homogenization of the chain damage values, resulting in the prediction of an isotropic material response. The macroscale global damage variable is subjected to nonlocal effects and boundary conditions in a thermodynamically consistent phase field continuum formulation. Moreover, the total dissipation in the system is considered to be mainly due to the breaking of the molecular bonds at the microscale. To validate our model, we employ the double-edge notched tensile test as a benchmark, comparing simulation predictions with existing experimental data. Additionally, to enhance our understanding of the fracturing process, we conduct uniaxial tensile experiments on a square film made up of polydimethylsiloxane (PDMS) rubber embedded with a hole and notches and then compare our simulation predictions with the experimental observations. Furthermore, we visualize the evolution of stretch and damage values in chains oriented along different directions to assess the predictive capacity of the model. In conclusion, the results are also compared with another existing model to evaluate the utility of our model in accurately simulating the fracture behavior of rubber-like materials.

42 ENGINEERING↗
DOE OSTI2026

Mathematical modelling of the concave front in the adjacent high explosive detonation problem

This study presents an analysis of the transition-zone in adjacent high explosive (HE) detonation problems which uses a $D, 𝜅, \dot{D}$ relationship, where $D$ is the detonation front-normal velocity, 𝜅 is the detonation front curvature and $\dot{D}$ is the time derivative of detonation front-normal velocity. Our approach extends the traditional $(D, 𝜅)$ model to accurately predict the behaviour of both diverging and converging detonation shock fronts. Our findings affirm that a hyperbolic type of front evolution equation, enhanced with wave acceleration, provides a robust framework for modelling complex shock front dynamics in HE materials. This approach not only captures the natural effects of straightness and boundary slope jumps in the transition-zone but also bridges the gap between mathematical predictions and experimental observations, offering insights into the behaviour of both diverging and converging detonation propagations in a homogeneous HE.

acceleration↗
DOE OSTI2023

Regulating Gas Transport in Molecularly Engineered Polymer Membranes (Final Technical Report)

Energy-efficient separation processes are essential for a wide range of applications ranging from clean fuels (e.g., hydrogen purification) and petroleum refining (e.g., natural gas processing) to water purification and carbon capture. Membrane-mediated separations have shown tremendous promise in providing high productivity and high separation efficiency at significantly lower energy consumption, e.g., up to 90% less energy cost than traditional thermally driven processes such as distillation. Polymeric membranes–the dominant separation membrane materials–have yet to reach their full potential due to their limitations in long-term durability (e.g., productivity loss over the period of their lifetime due to physical aging) or insufficient stability under harsh conditions (e.g., high temperature, chemically complex feeds). This research seeks to establish a new paradigm in polymer membrane material design by harnessing crosslinked model networks with well-defined yet finely tailorable microstructure to facilitate fast and selective gas transport and simultaneously enhance membrane stability. Unlike traditional randomly crosslinked polymers, which suffer from structural inconsistencies and consequently suboptimal gas separation performance, crosslinked model network membranes prepared via a precisely controlled end-linking process enables the creation of previously unattainable microstructure tunability, which, in turn, results in versatile crosslinked membranes with high separation performance that meet the needs of various challenging gas separations. Using model network framework as a fundamental tool by applying this concept in diverse polymer categories, this work has led to the development of various innovative crosslinked membrane structures such as unimodal, bimodal and clustered model networks. These advanced crosslinked polymer membranes not only demonstrate exceptional gas separation performance that significantly outperform existing randomly crosslinked membranes, but also possess excellent long-term durability and robust stability under complex operating conditions. From a fundamental perspective, results from this research provide critical mechanistic insights into gas separation in crosslinked polymer membranes, addressing key knowledge gaps and opening new avenues for membrane design to meet various separation needs. The new membrane materials produced from this research enable the use of polymeric membranes for high temperature gas separations, offering substantial energy and cost savings by eliminating the need for repeated cooling-heating cycles in industrial processes.

02 PETROLEUM↗
DOE OSTI2024

Transforming Cyber Education thru Open to All Accessible Pathways

Boise State University’s (BSU) Cyber Operations and Resilience CORe program was intentionally designed so that any student, especially non-traditional and non-technical students, with an interest in cybersecurity could have an education and training pathway to enter the cyber workforce. The CORe curriculum focuses on teaching students how to design, apply, and improve cybersecurity through the interaction of people, processes, and technology. CORe is a stackable curriculum with elective credit hours and options for various academic and industry certificates and certifications that enable students to customize their unique career pathway. The CORe program guides students to think about the system being managed, the risks presented, and the dynamic intersection of system elements when considering how to incorporate resilience frameworks in achieving a resilient system. By developing systems thinking, the students gain an understanding of the interdependencies interacting with the operational system. Further, the CORe program encourages students to integrate cybersecurity knowledge with models and frameworks found in other academic disciplines through a unifying systems approach. CORe is designed around the realities of today’s broad cyber landscape: that breaches will occur in any system over time and proactive design of resilience into systems to detect, respond, and recover in a timely and orderly manner is critical. Students are taught to think holistically about cybersecurity focusing on all system elements. CORe is not a traditional cybersecurity degree. CORe is distinguished by the non-traditional engineering, computer science approach to cybersecurity education with the singular focus on infusing resilience operations and transdisciplinary systems thinking principles throughout the curriculum.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Ensemble cure kinetics network (ECK-Net): A method to derive cure kinetics of thermosetting resin

This paper introduces an Ensemble Cure Kinetics Network (ECK-Net), a neural network (NN)–based framework for modeling the cure kinetics of thermosetting resins within a phenomenological context. ECK-Net replaces traditional analytic models, which require extensive chemical insight and multiple isothermal/non-isothermal experiments, with a data-driven surrogate that maps nonlinear relationships between temperature, degree of cure, and reaction rate from differential scanning calorimetry data. The proposed approach predicts input-dependent kinetic coefficients of a generalized nth-order reaction equation rather than reaction rates directly, enabling a single unified model to represent various epoxy systems without relying on iso-conversional analysis or predefined functional forms. To ensure robustness, multiple independently trained networks under different random initializations are blended through an ensemble strategy, effectively mitigating the stochastic variability inherent to neural networks. The framework is validated using experimental datasets from multiple resin systems, including aerospace-grade materials (Toray 3900-2, Cycom 5320-1, and Hexcel 8552) and a windmill-grade resin (RIMR 035c). The model accurately reproduces the temporal evolution of the degree of cure under manufacturers’ recommended cure cycles across all tested resins systems, yielding Pearson’s correlation coefficients of 0.992, 0.994, 0.993, 0.997, respectively. To demonstrate process-level applicability, the trained network was implemented within the Abaqus environment to simulate out-of-autoclave (OOA) curing process of the CFRP panel composed of Toray T830H-6K/3900-2D prepreg. The simulation results showed excellent agreement with experimental temperature response (maximum peak temperature, simulation: 189.6 °C, experiment: 188.5 °C) and the final degree of cure (simulation: 0.948, experiment: 0.960 ± 0.013), confirming ECK-Net’s capability as a reliable alternative to conventional cure kinetics modeling methods.

Composite curing↗
DOE OSTI2021

Virtual Battery Aggregator (Virtual Battery Aggregator for Distributed Energy Resource Management Systems)

Distributed energy resource management systems (DERMS) are being deployed in feeders with high distributed energy resource (DER) penetration to provide visibility of DERs and enable DER control strategies for grid operators. DERMS can support centralized grid controls by aggregating individual DER information into a single virtual DER model. This codebase creates algorithms for a DERMS platform that are able to aggregate a set of DERs that can be modeled as batteries, create a virtual battery model for centralized grid controls, and dispatch power setpoints to the individual DERs based on a desired virtual power setpoint received from the centralized grid control. It integrates with existing co-simulation frameworks and models for buildings, DERs, and distribution systems. While the DERMS is designed to work with batteries, it can be used with any DER that can be defined by a generalized battery model.

Blonsky, Michael↗
DOE OSTI2024

Ecologically inspired metrics for transitioning to a sustainable and resilient circular economy with application to multilayer plastic films

Current Circular Economy (CE) frameworks applied to product chains exhibit notable shortcomings. These include neglecting the resilience and robustness of design, requiring detailed economic and environmental data for impact assessment, and relying on qualitative rather than quantitative metrics capturing certain CE design aspects. In the current contribution, we addressed these shortcomings by developing an Ecologically inspired (Eco-inspired) Framework using the mathematical foundations of Ecological Network Analysis (ENA). While ENA metrics have previously found application in designing circular economies, particularly in Industrial Symbiosis (IS) networks, our adaptation tailors these metrics for use in product-level CE, recognizing the inherent distinctions between product-level CE and IS. Our Eco-inspired Framework comprises three key categories to provide holistic and granular-level metrics for designing product-level CE. The first set of metrics assesses circularity and resource efficiency. The second set gauges network intensity and robustness as complementary indicators ensuring a CE is both sustainable and resilient. The third group of metrics evaluates enhancement potential of CE strategies through introducing quantitative metrics for measuring the degree of closed-loop strategies and average circularity level of a CE design. The three comprehensive set of indicators within the Eco-inspired Framework uniquely captures various facets of circular design, whether originating from technological innovations and recovery improvement at the end of life (EoL), shifts in human consumption patterns, alterations in product design, or changes in business models. The framework’s application is tested in designing a CE for multilayer Polyethylene-Polyamide (PE-PA) films. Using the Eco-inspired Framework, we identified the best strategy for designing a resilient and sustainable CE for PE-PA films. A diverse set of EoL strategies along with a reduction in product consumption can improve circularity and resilience by 650% and 255%, respectively, and mitigate greenhouse gas emissions by 90%. The framework minimizes trade-offs between sustainability and circularity goals and offers insights on how to enhance each strategy for achieving a resilient and sustainable CE for products.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A hierarchical stochastic modeling approach for representing point bar geometries and petrophysical property variations

The flow of fluids in point bars is affected by the existence of heterogeneities like shale drapes that are found on the surfaces of inclined heterolithic stratifications. In fact, these shale drapes can act as fluid flow baffles; therefore, developing a framework for modeling point bars and their associated heterogeneities is vital. In this study, a stochastic process-based modeling approach is presented for capturing the main point bar heterogeneities: accretion surfaces (i.e., the aerial heterogeneity) and inclined heterolithic stratifications (i.e., the vertical heterogeneity). The former was modeled using a sine-generation function and the latter, with a sigmoidal function after which they were combined into a 3D point bar model. To ensure proper modeling of petrophysical properties, we developed a more representative gridding scheme which generates curvilinear grids representative of the point bar geometry. This grid was then transformed into a rectilinear grid to allow for geostatistical simulation after which all petrophysical properties were mapped back into the original curvilinear grid. An essential element of this modeling approach is the stochastic representation of shale drapes at the interface between successive accretion surfaces. The workflow was tested using a real field dataset for the Cranfield field, Mississippi. The constructed model was then subjected to a flow simulation study mimicking a CO 2 storage scenario. Various sensitivities were simulated to evaluate the effect of heterogeneities on CO 2 flow within the point-bar. Results demonstrate the importance of representing point-bar related heterogeneity and the spatial distribution of shale drapes on CO 2 plume migration and storage.

58 GEOSCIENCES↗
DOE OSTI2024

Parallel quantum computing simulations via quantum accelerator platform virtualization

Quantum circuit execution is a central task in quantum computation. Due to inherent quantum-mechanical constraints, quantum computing workflows often involve a considerable number of independent measurements over a large set of slightly different quantum circuits. Here we discuss a simple model for parallelizing such quantum circuit executions that is based on introducing a large array of virtual quantum processing units (mapped to HPC nodes in our case) as a parallel quantum computing platform. Implemented within the XACC framework, the model can readily take advantage of its backend-agnostic features, enabling parallel quantum computing/simulation over any target backend supported by XACC. We illustrate the performance of this approach by demonstrating strong scaling in two pertinent domain science problems, namely in computing the gradients for the multi-contracted variational quantum eigensolver and in data-driven quantum circuit learning, where we vary the number of qubits and the number of circuit layers. Here, the latter simulation leverages the cuQuantum library to run efficiently on GPU-accelerated HPC platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A hierarchical evaluation framework for assessing climate simulations relevant to the energy-water-land nexus (Final Report)

The overarching goal was to construct a hierarchy of new and well-tested metrics and analysis tools that support both fundamental and use-inspired research. Motivating this goal was a convergence of needs from climate scientists and stakeholders alike for a systematic, robust framework of model evaluation and diagnosis to provide scientific insights, inform model development, support best practices for the use of climate model outputs, and facilitate communication of climate information in the evolving landscapes of multi-model, multi-resolution, and large ensemble simulations that generate terabytes of data for any single climate run. Steps toward attaining these goals benefited from expertise and established capability of the project team, which included leadership of the North American Regional Climate Change Assessment Program (NARCCAP) and the Coordinated Regional Downscaling Experiment (CORDEX), development of hierarchical model evaluation approaches, and successful research in the analysis and diagnosis of climate model skill, as well as the understanding and modeling of regional climate processes in North America. As part of the overarching goal, the project worked to disseminate a suite of methodologies, algorithms, and software components that the wider community can employ to advance climate science and applications. With rigorous demonstration, the evaluation framework and the mix of standard and high risk / high reward approaches helped form the basis for future development of a computationally enabled user-friendly system for community use.

17 WIND ENERGY↗
DOE OSTI2022

Accurate parameterization of the kinetic energy functional

The absence of a reliable formulation of kinetic energy density functional has hindered the development of orbital free density functional theory. Using the data-aided learning paradigm, we propose a simple prescription to accurately model the kinetic energy density of any system. Our method relies on a dictionary of functional forms for local and nonlocal contributions which have been proposed in the literature and the appropriate coefficients are calculated via a linear regression framework. To model the nonlocal contributions, we explore two new nonlocal functionals - a functional that captures fluctuations in electronic density and a functional that incorporates gradient information. Since, the analytical functional forms of the kernels present in these nonlocal terms are not known from theory, we propose a basis function expansion to model these seemingly difficult nonlocal quantities. This allows us to easily reconstruct kernels for any system using only a few structures. The proposed method is able to learn kinetic energy densities and total kinetic energies of molecular and periodic systems, such as H 2 , LiH, LiF and a one-dimensional chain of 8 hydrogens using data from Kohn-Sham density functional theory calculations for only a few structures. For the ease of reproduction, codes used to generate the models are provided in the supporting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A symbolic framework to obtain mid-fidelity models of flexible multibody systems with application to horizontal-axis wind turbines

Abstract. The article presents a symbolic framework (also called computer algebra program) that is used to obtain, in symbolic mathematical form, the linear and nonlinear equations of motion of a mid-fidelity multibody system including rigid and flexible bodies. Our approach is based on Kane's method and a nonlinear shape function representation for flexible bodies. The shape function approach does not represent the state of the art for flexible multibody dynamics but is an effective trade-off to obtain mid-fidelity models with few degrees of freedom, taking advantage of the separation of space and time. The method yields compact symbolic equations of motion with implicit account of the constraints. The general and automatic framework facilitates the creation and manipulation of models with various levels of complexity by adding or removing degrees of freedom. The symbolic treatment allows for analytical gradients and linearized equations of motion. The linear and nonlinear equations can be exported to Python code or dedicated software. There are multiple applications, such as time domain simulation, stability analyses, frequency domain analyses, advanced controller design, state observers, and digital twins. In this article, we describe the method we used to systematically generate the equations of motion of multibody systems and present the implementation of the framework using the Python package SymPy. We apply the framework to generate illustrative land-based and offshore wind turbine models. We compare our results with OpenFAST simulations and discuss the advantages and limitations of the method. The Python implementation is provided as an open-source project.

Branlard, Emmanuel (ORCID:0000000277506128)↗
DOE OSTI2021

Drift reduced Landau fluid model for magnetized plasma turbulence simulations in BOUT++ framework

Recently the drift-reduced Landau fluid six-field turbulence model within the BOUT++ framework has been upgraded. In particular, this new model employs a new normalization, adds a volumetric flux-driven source option, the Landau fluid closure for parallel heat flux and a Laplacian inversion solver which is able to capture $n$ = 0 axisymmetric mode evolution in realistic tokamak configurations. As we report here, these improvements substantially extended model's capability to study a wider range of tokamak edge phenomena, and are essential to build a fully self-consistent edge turbulence model capable of both transient (e.g., ELM, disruption) and transport time-scale simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗