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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Computing a Stable Distance on Merge Trees

Distances on merge trees facilitate visual comparison of collections of scalar fields. Two desirable properties for these distances to exhibit are 1) the ability to discern between scalar fields which other, less complex topological summaries cannot and 2) to still be robust to perturbations in the dataset. The combination of these two properties, known respectively as stability and discriminativity, has led to theoretical distances which are either thought to be or shown to be computationally complex and thus their implementations have been scarce. In order to design similarity measures on merge trees which are computationally feasible for more complex merge trees, many researchers have elected to loosen the restrictions on at least one of these two properties. The question still remains, however, if there are practical situations where trading these desirable properties is necessary. Here we construct a distance between merge trees which is designed to retain both discriminativity and stability. While our approach can be expensive for large merge trees, we illustrate its use in a setting where the number of nodes is small. This setting can be made more practical since we also provide a proof that persistence simplification increases the outputted distance by at most half of the simplified value. As a result, we demonstrate our distance measure on applications in shape comparison and on detection of periodicity in the von Kármán vortex street.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Localized Evaluation for Constructing Discrete Vector Fields

Topological abstractions offer a method to summarize the behavior of vector fields, but computing them robustly can be challenging due to numerical precision issues. One alternative is to represent the vector field using a discrete approach, which constructs a collection of pairs of simplices in the input mesh that satisfies criteria introduced by Forman's discrete Morse theory. While numerous approaches exist to compute pairs in the restricted case of the gradient of a scalar field, state-of-the-art algorithms for the general case of vector fields require expensive optimization procedures. This paper introduces a fast, novel approach for pairing simplices of two-dimensional, triangulated vector fields that do not vary in time. The key insight of our approach is that we can employ a local evaluation, inspired by the approach used to construct a discrete gradient field, where every simplex in a mesh is considered by no more than one of its vertices. Specifically, we observe that for any edge in the input mesh, we can uniquely assign an outward direction of flow. We can further expand this consistent notion of outward flow at each vertex, which corresponds to the concept of a downhill flow in the case of scalar fields. Working with outward flow enables a linear-time algorithm that processes the (outward) neighborhoods of each vertex one-by-one, similar to the approach used for scalar fields. Here, we couple our approach to constructing discrete vector fields with a method to extract, simplify, and visualize topological features. Empirical results on analytic and simulation data demonstrate drastic improvements in running time, produce features similar to the current state-of-the-art, and show the application of simplification to large, complex flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Generating Euler Diagrams Through Combinatorial Optimization

Abstract Can a given set system be drawn as an Euler diagram? We present the first method that correctly decides this question for arbitrary set systems if the Euler diagram is required to represent each set with a single connected region. If the answer is yes, our method constructs an Euler diagram. If the answer is no, our method yields an Euler diagram for a simplified version of the set system, where a minimum number of set elements have been removed. Further, we integrate known wellformedness criteria for Euler diagrams as additional optimization objectives into our method. Our focus lies on the computation of a planar graph that is embedded in the plane to serve as the dual graph of the Euler diagram. Since even a basic version of this problem is known to be NP‐hard, we choose an approach based on integer linear programming (ILP), which allows us to compute optimal solutions with existing mathematical solvers. For this, we draw upon previous research on computing planar supports of hypergraphs and adapt existing ILP building blocks for contiguity‐constrained spatial unit allocation and the maximum planar subgraph problem. To generate Euler diagrams for large set systems, for which the proposed simplification through element removal becomes indispensable, we also present an efficient heuristic. We report on experiments with data from MovieDB and Twitter. Over all examples, including 850 non‐trivial instances, our exact optimization method failed only for one set system to find a solution without removing a set element. However, with the removal of only a few set elements, the Euler diagrams can be substantially improved with respect to our wellformedness criteria.

Computer Science↗
DOE OSTI2021

Embedded Error Bayesian Calibration of Thermal Decomposition of Organic Materials

Organic materials are an attractive choice for structural components due to their light weight and versatility. However, because they decompose at low temperatures relative to tradiational materials they pose a safety risk due to fire and loss of structural integrity. To quantify this risk, analysts use chemical kinetics models to describe the material pyrolysis and oxidation using thermogravimetric analysis. This process requires the calibration of many model parameters to closely match experimental data. Previous efforts in this field have largely been limited to finding a single best-fit set of parameters even though the experimental data may be very noisy. Furthermore the chemical kinetics models are often simplified representations of the true de- composition process. The simplification induces model-form errors that the fitting process cannot capture. In this work we propose a methodology for calibrating decomposition models to thermogravimetric analysis data that accounts for uncertainty in the model-form and experimental data simultaneously. The methodology is applied to the decomposition of a carbon fiber epoxy composite with a three-stage reaction network and Arrhenius kinetics. The results show a good overlap between the model predictions and thermogravimetric analysis data. Uncertainty bounds capture devia- tions of the model from the data. The calibrated parameter distributions are also presented. In conclusion, the distributions may be used in forward propagation of uncertainty in models that leverage this material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Osmotic Pressure Gradient Effects on Water Diffusion in Porous Rock: Can They Pervert Permeability Tests?

Abstract Generation of a large network of hydraulic cracks is of key importance not only for the success of fracking of shale but also for the recent scheme of sequestration of CO2 in deep formations of basalt and peridotite, which are mafic and ultramafic rocks that combine chemically with CO2. In numerical simulation of the creation of a fracture network in porous rock, an important goal is to enhance the rock permeability. The objective of this article is to calculate the effect of osmotic pressure gradients caused by gradients of concentration of the ions of Ca, Mg, Na, etc. on the effective permeability of the rock. The basic differential equations are formulated, and their explicit solutions for appropriate initial and boundary conditions are obtained under certain plausible simplifications. The main result is explicit approximate formulas for the critical time before which no water permeation through a test specimen can be observed. Depending on various parameters, this time can be unacceptably long, which is manifested as a zero water outflow. The solution may also explain the unreasonably small permeability values reported for some shales.

Mechanics↗
DOE OSTI2024

Validation of Local Structural Loads Computed by OpenFAST Against Measurements From the FOCAL Experimental Campaign

This work presents the validation of the local structural load modeling capability in OpenFAST for floating substructures based on data from the FOCAL experimental campaign. Previously, OpenFAST could only represent the floating substructure as a rigid body, and though this approach can model the global response of the floater in most cases, it is not able to capture the structural loads within the floater's individual members. Consideration of local substructure loads is important for some floating designs, because the pursuit of cost reduction often results in lighter and more flexible structures. To address this limitation, the HydroDyn (hydrodynamics) and SubDyn (substructure dynamics) modules of OpenFAST have been recently extended to account for the flexibility of floating substructures. To validate this new capability, we compare the results obtained by OpenFAST with data measured during the FOCAL experimental campaign, which analyzed a 1:70 scale performance-matched model of the IEA 15-MW reference turbine atop a modified University of Maine VolturnUS-S semisubmersible in a wave basin under the action of both wind and waves. For the purposes of the present work, the most important feature of the experiment is the presence of load cells at the root of each pontoon, and our objective is to assess how well those loads are reproduced by OpenFAST. To model the distributed hydrodynamic and hydrostatic loads along the floating substructure, we adopt a strip-theory approach based on the Morison equation, and we discuss the impact of different hydrodynamic modeling options (wave stretching, MacCamy-Fuchs correction, and second-order wave kinematics) on both motions and loads. For simplicity, we focus on wave-only conditions, both regular and irregular. The results demonstrate good overall agreement for the loads at the root of the pontoons for the waves analyzed in this work, especially given the assumptions and simplifications inherent to a simple strip-theory model.

floating offshore wind turbine↗
DOE OSTI2021

TRANSIENT THERMAL MODELING OF THE HIGH BURNUP DEMONSTRATION RESEARCH PROJECT CASK USING STAR-CCM+ AND COBRA-SFS

The Department of Energy in collaboration with the Electric Power Research Institute is in the process of conducting the High Burnup Demonstration Project. Where the objective is to characterize the performance of high-burnup fuel in long term storage. As part of this demonstration, a TN-32B dry storage cask was instrumented and loaded with spent nuclear fuel at North Anna Nuclear Generating Station in November 2017. The project cask provides a unique opportunity to gain information on spent fuel and cask performance from an in-service operational system. The cask was instrumented with thermocouples inside of the fuel assemblies, then loaded and dried using normal procedures. After the drying process a thermal soak period where the cask was left indoors was used to obtain steady temperatures for model comparison along with surface temperatures. This paper details thermal modeling validation work that was done to model both the steady state and transient cases. Two modeling tools were used to predict temperatures in the cask. The general purpose CFD and heat transfer code STAR-CCM+ was used with both a detailed pin-by-pin model was used along with a more efficient k-effective simplification. The other code is COBRA-SFS, a purpose-built detailed thermal modeling tool developed and maintained at PNNL. Results from all the modeling tools were compared blind to the test data. Each model utilized general design information and compared reasonably well to the blind steady state data using convection and surface temperature boundary conditions. Post-test adjustments were later made to better reflect the “as built” conditions of the cask. Based on lessons learned from the steady state analysis the vacuum drying process was modeled in both codes. Utilizing the measured loading conditions the transient models were able to compare very well with the measured data. Overall the project showed an ability to model spent fuel storage conditions very well and future work is planned to generalize the methodology used for vacuum drying.

Thermal Analysis, Spent Fuel, Dry Storage↗
DOE OSTI2021

Nucleon-induced inelastic scattering with statistical strength functions and the ECIS direct reaction code

Modern theoretical descriptions of inelastic scattering make use of multi-step direct reaction approaches together with transition potentials obtained from sophisticated nuclear structure models. Here we demonstrate how the complexity of such calculations can be reduced to permit simpler ones, also using the ECIS code, but providing an almost equally precise alternative to a much more detailed calculation. We have studied the transition form factors within the random phase approximation (RPA), where these are obtained as linear combinations of particle–hole states. At moderate to high excitation energies, where interference effects tend to disappear, we have proposed an independent particle–hole formalism in which particle–hole states are spread in energy with an appropriate strength function obtained from the RPA. The effects of more complex modes, such as 2p–2h ones, are simulated with widths calculated in a semi-classical context. In this work, we verify the validity of our approximations for pre-equilibrium proton-induced reactions on 90 Zr target. Our calculations provide a good description of the reaction data and point toward a simplification of the description of nucleon-induced reactions based on averages of microscopic details of the projectile–target interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

A proof of concept for matchete: an automated tool for matching effective theories

Abstract Studying the impact of new-physics models on low-energy observables necessitates matching to effective field theories at the relevant mass thresholds. We introduce the first public version of , a computer tool for matching weakly-coupled models at one-loop order. It uses functional methods to directly compute all matching contributions in a manifestly gauge-covariant manner, while simplification methods eliminate redundant operators from the output. We sketch the workings of the program and provide examples of how to match simple Standard Model extensions. The package, documentation, and example notebooks are publicly available at https://gitlab.com/matchete/matchete .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Berkeley Lab Finite Element Framework (BELFEM) v0.1

The software program, referred to as BELFEM, is a specialized finite element code designed for the magnetodynamic modeling of high-temperature superconducting (HTS) tapes. It incorporates novel mixed finite element formulations, particularly the h-ϕ-formulation with thin-shell simplification, to efficiently simulate larger geometries. This methodology is extremely promising for predicting the electrodynamic performance of HTS tapes used in superconducting cables and magnets, offering the benefit of reduced computational cost. Compared to similar technologies like COMSOL Multiphysics and GetDP, BELFEM's performance benchmarking indicates superior efficiency in its thin-shell implementation. In the future, it will also support features like thermal coupling and inter-tape current sharing, enhancing its utility in research and development, particularly in nuclear fusion applications. The intent is to develop BELFEM as a robust and efficient tool for the HTS community, contributing to the analysis and design of superconducting cables and magnets.

Messe, Christian↗
DOE OSTI2026

Model Assessment Wizard (MAW)

SAND2026-18710O The Model Assessment Wizard (MAW) is a tool for evaluating ontologies and provides users with a comprehensive workbench for analysis. MAW features sub-modules for visualization, alignment, Shapes Constraint Language (SHACL) and Web Ontology Language (OWL) constraints, and simplification. Users can upload data, identify missing information, visualize ontologies, and update constraints. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Murdock, Jaimie [Sandia National Lab. (SNL-CA), Li↗
DOE OSTI2020

Comparison of Eulerian Bin and Lagrangian Particle-Based Schemes in Simulations of Pi Chamber Dynamics and Microphysics

This paper presents a comparison of simulations applying either a traditional Eulerian bin microphysics or a novel particle-based Lagrangian approach to represent CCN activation and cloud droplet growth. The Eulerian microphysics solve the evolution equation for the spectral density function, whereas the Lagrangian approach follows computational particles referred to as superdroplets. Each superdroplet represents a multiplicity of natural droplets that makes the Lagrangian approach computationally feasible. The two schemes apply identical representation of CCN activation and use the same droplet growth equation; these make direct comparison between the two schemes practical. The comparison, the first of its kind, applies an idealized simulation setup motivated by laboratory experiments with the Pi Chamber and previous model simulations of the Pi Chamber dynamics and microphysics. The Pi Chamber laboratory apparatus considers interactions between turbulence, CCN activation, and cloud droplet growth in moist Rayleigh–Bénard convection. Simulated steady-state droplet spectra averaged over the entire chamber are similar, with the mean droplet concentration, mean radius, and spectral width close in Eulerian and Lagrangian simulations. Small differences that do exist are explained by the inherent differences between the two schemes and their numerical implementation. The local droplet spectra differ substantially, again in agreement with the inherent limitations of the theoretical foundation behind each approach. There is a general agreement between simulations and Pi Chamber observations, with simplifications of the CCN activation and droplet growth equation used in the simulations likely explaining specific differences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Theory of In-Cloud Activation of Aerosols and Microphysical Quasi-Equilibrium in a Deep Updraft

The microphysical quasi-equilibrium in an ascending adiabatic parcel is elucidated by an analytical theory in 0D with drastic simplifications. The theory predicts how in-cloud activation is most likely to be triggered by the onset of precipitation during sufficient ascent, with the ascent only needing to approach almost twice the cloud-base updraft speed aloft. The precipitation and cloud condensate mass fields are coupled in a closed system in a simplified version of the model. The initial state of no precipitation is unstable with respect to a perturbation. In the 2D phase space of both mass fields, there is a neutral line. Unstable growth of precipitation mass drives the system to cross the line into a regime of stability. An attractor is then approached consisting of precipitation mass balanced by accretion of cloud mass and fallout. The cloud-particle number concentration also approaches a stable equilibrium governed by the balance between in-cloud activation aloft from the inexorably increasing supersaturation during vertical acceleration and accretion of cloud droplets by precipitation. Dimensionless numbers characterizing the microphysical equilibria and their stability are derived mathematically, including a condensation–precipitation efficiency and an in-cloud activation efficiency. The theory explains common observations of the orders of magnitude of liquid water content in convective and stratiform clouds. Finally, sensitivity tests of the numerically integrated theoretical equations are documented with respect to variations in cloud condensation nucleus (CCN) aerosols and updraft speed. In conclusion, it is shown that this theory of in-cloud activation, with an increasing supersaturation during ascent, applies to both ice-only and liquid-only cloud.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Analyzing photovoltaic module mechanics using composite plate theories and finite element solutions

Deflection and stress calculated from an experimentally validated, high-fidelity finite element model (FEM) of a photovoltaic module experiencing mechanical load was compared to results from a simplified FEM treating the module laminate as a homogenized composite using a rule of mixtures approach, and further compared to analytical calculations treating the module as a Kirchoff-Love flat plate. The goal of this study was to determine the error incurred by analyzing module mechanics with varying levels of simplification, since resolving the aspect ratios of a module is computationally expensive. Homogenized FEMs were found to underpredict peak deflection under a 1.0 kPa load by between 13 and 19% for lower and upper bound application of the rule of mixtures. However, module shape was captured, implying that a useful replication of a resolved model could be achieved with a reduced, calibrated material stiffness. Homogenized stress results captured glass layer tensile stress components to within 46 to 52% at a sample location of interest, though agreement was poor through the remainder of the laminate due to the lack of material resolution. For plate theory, deflection was overpredicted by 45 to 67% for upper and lower bound homogenizations, and frame-adjacent module shapes were not adequately replicated. Stress results mirrored FEM trends but magnitudes were not well correlated to resolved model values. These results support the use of homogenized laminate models for module shape derivation, though resolved models remain necessary for stress analyses. The accuracy of plate theory was found to be inadequate for most applications.

14 SOLAR ENERGY↗
DOE OSTI2024

Competitiveness Assessment of Decarbonizing Electricity and Process Heat Supply to a Campus with a Small Nuclear Reactor

This paper analyzes the competitiveness of siting a small nuclear reactor to support decarbonization of sites requiring tens of MW of electricity and/or process heat to support centralized heating and cooling system. This paper focuses on campuses as representative of sites with collections of buildings and research facilities with decarbonization needs represented by buildings heating, and electricity consumption by electrical loads which may include cooling via chilled water (e.g., for air conditioning and to cool down computer clusters). A nuclear reactor can be considered to decarbonize a site’s high-temperature steam generation used mostly for building heating needs, climate control, and hot water, by supplying process heat capabilities, while electricity decarbonization would be achieved mostly by the grid. However, a secondary application can be considered to maximize reactor utilization and avoid ramping down the reactor if the steam demand varies significantly throughout the year. Chilled water generation through steam-driven systems was identified as an attractive secondary option for the site analyzed, due to potential for plant design simplification, while electricity generation could be considered as well to reduce electricity purchases for a wider range of site applications. For a campus with peak 60MW thermal power demand, a small nuclear reactor with similar thermal power rating would almost eliminate CO2 emissions from steam generation and reduce electricity imports for chilled water production. A preliminary techno-economic feasibility study shows that a small nuclear reactor design that is optimized to support process heat can represent an economically feasible option when compared with other decarbonization alternatives.

Stauff, Nicolas E.↗
DOE OSTI2020

Ten Simple Rules to becoming a principal investigator

The biggest choke point in an academic career is going from postdoc to principal investigator (PI), moving from doing someone else’s research to getting other people to do yours. It is not an easy transition, draws on few of the skills you learn at the bench and the odds are clearly not ever in your favour. So calling this article ten simple rules is obviously a simplification: it is more accurate to call them ten tricky steps. In this article, we use Principal Investigator to mean anyone who runs their own research group, using funding that they have been awarded to answer their own questions. PI encompasses a number of different job titles depending on where the research is performed – fellow, lecturer, associate professor, senior scientist. The acid test is whether you can describe the people working for you as the X group, where X is your surname. The normal route from undergraduate to lab head involves a PhD, one or most postdoc positions and then PI. Given the diversity of ways to be a PI, the final step up from postdoc takes a number of forms – in the UK this tends to be either an individual fellowship or a lecturer position, in the US it generally starts with an independent position with associated funding – either as a startup package or funded grant. The aim of this article is to identify some of the broader skills (rules 1-4) and behaviours (rules 5-10) that can help with becoming a PI. They are meant as advice, not instruction. As you will see, most of them are soft/ leadership skills, which can as easily be applied to the world outside academia as within it.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Conduction Heat Transfer through Solid in Porous Materials: A Comparative Study by Finite-Element Simulations and Effective Medium Approximations

The development of insulation materials with low effective thermal conductivity is essential for energy savings in various applications, including buildings, food services, pipe insulation, and refrigeration. Such materials can be developed by using micro- or nanoporous structures, as well as low-thermal conductivity gases and/or reduced pressure. A variety of effective medium approximation (EMA) models have been developed to study thermal transport through solid in porous structures. However, in many cases, the impacts of porosity on solid conduction are not well predicted by EMA models because of the assumptions made for simplification. Furthermore, the results can vary by a factor of up to 1.5, depending on the morphology of the pores. Hence, proper guidance is needed to choose the appropriate EMA model for a given morphology. This work presents a finite element method study using COMSOL Multiphysics software for various geometries, including hollow cubes, overlapping hollow spheres (normally stacked and tightly packed), and Voronoi structures, and compares the results to those obtained from various EMA models. Simulation results for the hollow cubes and Voronoi structures matched well with the Maxwell-Eucken and Russell model. The results for hollow spheres closely matched the Bauer model and the Glicksman model with fitting parameters. This work provides guidance on analyzing and designing insulation materials for energy savings in the future.

36 MATERIALS SCIENCE↗