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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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NASA NTRS1984

Aeroelastic formulations for turbomachines and propellers

The task of the aeroelastic analysis is to combine the formulations of the structural dynamic and unsteady aerodynamic models in a consistent manner, to solve the resulting aeroelastic model to determine the dynamic behavior (e.g., stability, forced vibration), and to interpret those results for both qualitative trends, and quantitative detail. A review of the various formulations of the aeroelastic problem and a comparison of their relative advantages will be the subject of this paper. Specifically, the topics to be addressed are: the formulation of the aeroelastic problem, including a summary of the relations necessary to transform various diverse structural and aerodynamic models to a consistent notation for oscillatory motion; an approximate transformation for arbitrary temporal behavior; and a brief review of the applicable solution techniques.

Crawley, E. F.↗

DOE OSTI2020

Microstructural characterization and assessment of mechanical properties of concrete based on combined elemental analysis techniques and Fast-Fourier transform-based simulations

This paper presents a pixel-based modeling approach of concrete which combines an experimental characterization of concrete and the Fast-Fourier transform simulations. High-resolution phase maps created from experimental characterization by micro X-ray fluorescence, energy dispersive X-ray analysis, and X-ray diffraction contain 9 different phases, including 22.17 vol.% of hydrated cement paste, 54.21 vol.% of minerals, and 23.62 vol.% of interfaces. These phases provide the input for determining the effective elastic properties, coupled with Fast-Fourier transform-based simulation. The simulation results show that the effective range of Young’s modulus of concrete is comparable with the range of experimental values ~ 37 ± 4 GPa with the assumption of realistic properties of interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Modeling of melting and erosion in high velocity microparticle impacts

High velocity collisions can cause melting, a situation involving elasticity, plasticity, and phase transformations in tandem, which is very challenging for mechanical modeling. Here, this paper advances the use of smoothed particle hydrodynamics (SPH) simulations for this complex situation, investigating stainless steel microspheres impacting a tin substrate. After extensive validation against a range of mechanical and geometrical measurements of experimental impacts, the model provides a detailed, quantitative view of melt volume production over a broad range of impact velocities. It also enables direct decomposition of the impact energy partitioning, including analysis of the energy absorbed by plasticity in the impactor, the system kinetic energy, and the adiabatic heating of the substrate in addition to the melting itself. Since these quantities are not available experimentally, SPH modeling substantially enhances the quantitative understanding of such impacts. Finally, the model speaks to the phase characteristics of the ejecta formed during impact, confirming the experimental inference that the ejected material likely contains a significant fraction of solid material.

Constitutive modeling↗

DOE OSTI2021

Modeling and analyzing parasitic parameters in high frequency converters

This research focuses on electromagnetic interference (EMI) / electromagnetic compatibility (EMC) design and analysis in power electronics systems. To limit the EMI under the standards, different methods and strategies are investigated. Parasitic parameters of high frequency (HF) transformer are analyzed using a novel analytical method, finite element method (FEM), and experimental measurements for different structures and windings arrangements. Also, the magnetic field, electric field, electric displacement, and electric potential distribution are simulated and analyzed. Moreover, a high voltage system is considered and analyzed to improve the EMC. The EMI propagation paths are analyzed. The EMI noise level of the system is obtained and compared to the IEC61800-3 standard. To improve the EMC, the parasitic parameters of the transformer, as the main path of EMI circulation, are analyzed and optimized to block the propagation. Furthermore, the geometry structure of the HF transformer is optimized to lower the parasitics in the system. Three pareto-optimal techniques are investigated for the optimization. The models and results are verified by 3D-FEM and experimental results for several given scenarios. Furthermore, the EMC modeling and conducted EMI analysis are developed for a system including an AC-DC-DC power supply (rectifier and dual active bridge (DAB) converter). Moreover, the common mode (CM) EMI noise propagation through the system is discussed and the noise sources and effect of components on the noise are analyzed. Additionally, the CM impedance of different parts of the system and the noise levels are discussed. Finally, EMI attenuation techniques were applied to the system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Mapping the Complete Reaction Energy Landscape of a Metal–Organic Framework Phase Transformation

Crystalline materials undergo valuable phase transformations, and the energetic processes that underlie these transformations can be fully characterized through a combination of thermodynamic and kinetic studies. Here, we report the first complete reaction energy landscape of metal–organic framework (MOF) interpenetration, specifically in the phase transformation of NU-1200 to its doubly interpenetrated counterpart, STA-26. We characterized the thermodynamics of this phase transformation by pairing experiments with density functional theory (DFT) calculations. This analysis revealed that factors such as the increase in crystal density likely drive Zr- and Hf-NU-1200 to STA-26 interpenetration, while other chemical interactions such as steric repulsions prevent Th-NU-1200 from interpenetrating. Using time-resolved in situ X-ray diffraction, we monitored phase transformation reaction profiles and extracted quantitative kinetic information using the Avrami-Erofe’ev model. As a result, we obtained activation energies for the Zr- and Hf-NU-1200 transformations to Zr- and Hf-STA-26, respectively, revealing slower phase change kinetics for MOFs with stronger bonds. Finally, we paired the kinetic data with experimental observations to classify the mechanistic model of this phase transformation as partial dissolution. Here, we anticipate that this thermodynamic, kinetic, and mechanistic understanding will broadly inform further studies on the energetics of crystallization.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2022

Improving Schrödinger Equation Implementations with Gray Code for Adiabatic Quantum Computers

We reformulate the continuous-space Schrödinger equation in terms of spin Hamiltonians. For the kinetic energy operator, the critical concept facilitating the reduction in model complexity is the idea of position encoding. A binary encoding of position produces a spin-1/2 Heisenberg-like model and yields exponential improvement in space complexity when compared to classical computing. Encoding with a binary reflected Gray code (BRGC), and a Hamming-distance-2 Gray code (H2GC) reduces the model complexity down to the 𝑋⁢𝑍 and transverse Ising model, respectively. For 𝐴 qubits BRGC yields 2 𝐴 positions and is reduced to its 2-local form with O⁡(𝐴) ancillary qubits. H2GC yields 2 𝐴/2+1 positions with O⁡(𝐴 2 ) three-local penalty terms. We also identify the bijective mapping between diagonal unitaries and the Walsh series, producing the mapping of any real potential to a series of 𝑘 -local Ising models through the fast Walsh transform. Finally, in a finite volume, we provide some numerical evidence to support the claim that the total time needed for adiabatic evolution is protected by the infrared cutoff of the system. As a result, initial state preparation from a free-field wave function to an interacting system is expected to exhibit polynomial time complexity with volume and constant scaling with respect to lattice discretization for all encodings. For H2GC, if the evolution starts with the transverse Hamiltonian due to hardware restrictions, then penalties are dynamically introduced such that the low-lying spectrum reproduces the energy levels of the Laplacian. The adiabatic evolution of the penalty Hamiltonian is therefore sensitive to the ultraviolet scale. It is expected to exhibit polynomial time complexity with lattice discretization, or exponential time complexity with respect to the number of qubits given a fixed volume.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Evaluation of In-Situ AM Process Monitoring Techniques and Potential for Detecting Process Anomalies and Undesirable Microstructures

The US Department of Energy’s Advanced Materials and Manufacturing Technologies (AMMT) program is pursuing rapid qualification of new materials for fabrication of nuclear relevant components using advanced manufacturing techniques. Particular interest is placed on code-qualifying stainless steel (SS) 316H processed by laser powder bed fusion (LPBF) additive manufacturing. A paradigm that incorporates data from in-situ sensing during the printing, ex-situ characterization, and advanced artificial intelligence–based models was established under the Transformation Challenge Reactor (TCR) program to develop a pedigree for each fabricated component that could be tracked from the feedstock to the component’s release for application. Under the TCR program, the Peregrine software was developed as a tool for incorporating the vast amounts of in-situ and ex-situ characterization data collected; all data stored on a rapidly growing digital platform. The digital platform allows for users to link site-specific process anomalies to the macro- and microstructure. The platform will eventually be able to predict component performance, which will be crucial to qualifying materials and components in risk-averse industries such as those supporting and building nuclear reactors. Current in-situ process monitoring techniques that are already integrated with software like Peregrine are advantageous for identifying process anomalies including powder spatter, component edge swelling, recoating-build interactions, and so on. However, additional data are required to fully predict the resulting microstructures needed for identifying relationships to component performance. The rapid cooling rates observed in LPBF are some of the highest of any bulk manufacturing process, resulting in heterogenous microstructures and typically causing anisotropy in mechanical properties. Moreover, evolved residual thermal stresses are high, which can cause severe defects such as delamination or cracking. Therefore, other in-situ monitoring methods are warranted for exploration to measure and map the thermal history, and potentially the stress state, of each build. This report summarizes different in-situ monitoring strategies proposed for LPBF with a focus on the more developed sensor systems. Novel capabilities for measuring melt pool temperatures are also addressed to better inform modeling efforts.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Role of grain boundary crystallography on void growth in FCC metals

The growth of an isolated spherical void at and near a grain boundary or a triple junction is studied by means of full-field crystal plasticity simulations with explicit representation of the void. To examine the fundamental aspects of void/grain boundary interactions in these cases, a three-dimensional large-strain elasto-viscoplastic fast-Fourier transform (LS-EVP-FFT) model with axisymmetric tensile periodic boundary conditions was developed. We employ this model to reveal the role of crystallography (grain orientations, grain boundary misorientation and inclination angle with respect to the largest component of the applied stress) and type of loading on void growth. It was found that grain orientation was the primary crystallographic feature governing void growth in strain-rate controlled simulations. For strains small enough to not significantly alter the local geometry, the overall growth of the void in bicrystal boundaries was not strongly affected by grain boundary inclination angle. The relative amount of void growth experienced within each grain in a bicrystal or tri-crystal was strongly dependent on the grain boundary inclination angle. We found a subset of orientations that exhibit faster void growth in bicrystal boundaries than inside the constituent single crystals. Last, we show that when placed primarily in one grain but near the grain boundary, void growth was similar to void growth when placed at the grain boundary. Furthermore, the growing void remained in the original grain and did not grow into the other grain, regardless of crystallographic character.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Modelling the Sensitivity of Yukon River Biogeochemical Dynamics to Environmental and Chemical Drivers: Implications for Dissolved Organic Carbon

Riverine dissolved organic carbon (DOC) is a critical biogeochemical component that transmits information from Arctic soils to the Arctic Ocean, significantly influencing carbon dynamics in this unique ecosystem. As DOC travels downstream, it undergoes transformations that alter its composition and fate. The Yukon River serves as an effective testbed for modelling these dynamics, offering sufficient scale to capture key biogeochemical processes while having a simpler hydrology than other major Arctic rivers, as well as long-term DOC observational data for model validation. To investigate DOC transformations during transit in the Yukon River, we adapted our Arctic Riverine Organic Macromolecular Model by applying regional-specific parameterisations. Our model simulates the transport and transformation of 15 organic macromolecules, including CDOM (coloured dissolved organic matter), proteins, polysaccharides, lipids, lignin phenols, and humic substances. Initial DOC concentrations were derived from observed soil organic carbon stocks in the surrounding watershed, while chemical transformations and hydrological dynamics were modelled along the river's course. Sensitivity and uncertainty analyses were conducted using a Monte Carlo approach under two experimental setups. Results revealed that variability in DOC and CDOM concentrations at the river mouth were predominantly driven by initial DOC concentration (~70% of variability explained) and dilution at confluence points (~10%). The refractory fraction of DOC explained 21%–88% of the variability in 14 macromolecular concentrations and ranked in the top five sensitive parameters for all outputs when a uniform parameter distribution was assumed. However, when a more likely variability was applied to this parameter, its influence on DOC and CDOM decreased. Given that refractory DOC accounts for ~80% of total DOC in Arctic Rivers, this suggests that most DOC resists degradation and retains its chemical composition during transport to the coastal environment. River velocity, which determines residence time, explained 8%–47% of the variability in protein, polysaccharide, lipid, pigments, and lignin phenols at the river mouth. In contrast, chemical turnover times contributed only 1%–5% to output variability. Our findings underscore the need for improved land-specific headwater observations, including seasonal soil moisture and lateral transport dynamics that control the initial tributary-specific DOC inputs. With accelerated permafrost thaw and increasing river discharge, extending our model to other Arctic River systems and seasons will enhance understanding of Arctic riverine carbon fluxes and their contributions to the Arctic Ocean.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

elm-diagnostics

elm-diagnostics is a Python package for computing diagnostic analyses and visualizations for the E3SM Land Model (ELM) component and is meant to support new feature development in ELM. The tool reads model history files and performs quantitative analyses including budget-closure checking, variable transformations, temporal aggregations, and statistical summaries to support model evaluation, validation, and scientific interpretation. The framework is designed for extensibility, with modular architecture enabling straightforward addition of new diagnostic methods, derived variables, analysis types, visualization approaches, and model-specific adaptations

Hoffman, Matt [Los Alamos National Laboratory]↗

NASA NTRS1993

Interactive Reliability Model for Whisker-toughened Ceramics

Wider use of ceramic matrix composites (CMC) will require the development of advanced structural analysis technologies. The use of an interactive model to predict the time-independent reliability of a component subjected to multiaxial loads is discussed. The deterministic, three-parameter Willam-Warnke failure criterion serves as the theoretical basis for the reliability model. The strength parameters defining the model are assumed to be random variables, thereby transforming the deterministic failure criterion into a probabilistic criterion. The ability of the model to account for multiaxial stress states with the same unified theory is an improvement over existing models. The new model was coupled with a public-domain finite element program through an integrated design program. This allows a design engineer to predict the probability of failure of a component. A simple structural problem is analyzed using the new model, and the results are compared to existing models.

Palko, Joseph L.↗

DOE OSTI2020

Transformation-induced fracture toughening in CuAlBe shape memory alloys: A phase-field study

Stress-induced transformation ahead of a crack tip can relax the stress concentration and produce fracture toughness in shape memory alloys (SMAs). In this manuscript, we utilize a nonisothermal phase-field model (PFM) to study the martensitic transformation induced crack tip toughening in CuAlBe SMA. The force-displacement curve, transformation zone and high stress zone in single crystalline samples show high dependency on the grain orientation with respect to the crack alignment. Comparison between isothermal and non-isothermal simulations reveals that the transformation-induced self-heating decreases the toughening capability by increasing the critical transformation stress. Investigating the high stress zones in CuAlBe and the nontransforming CuAl alloy shows that the toughening is obtained by redistributing the stress concentration far from the crack tip, as the high stress zone follows the tip of the transformation zone. Increasing the acuity of the crack tip is found to generate more symmetric martensite wings on both side of the crack axis and a more localized high stress zone. The polycrystal specimen displays higher toughening due to the internal constraints related to the presence of various grains with difference orientations. Depending on the orientation of the grain inclosing the crack tip, the toughening can be lower or higher. Finally, coincidence of the crack tip with a triple junction is found to improve the toughening behavior.

42 ENGINEERING↗

NASA NTRSDate not supplied

Expressing Functionality Using Design Patterns, A Real-World Example

Digital Engineering is a transformative strategy that leverages an integrated model-based approach to improve communication, decision making, design understanding, and acquisition efficiency of system development. As modern systems are derived from pre-existing systems, harvesting tacit knowledge from existing systems in a useful, model-based way will reduce the experiential learning and cognition required for new system development, contributing to a Digital Engineering transformation. This study enables such a technique by demonstrating the use of architectural theory in expressing tacit knowledge from existing systems and presenting that knowledge according to the model-based view offered by the Functional Architecture of Systems methodology. By validating the functional information expressed by the design pattern, this work solidifies design patterns as a critical component of a technical architecture and proposes a functional architecture viewpoint for describing mined knowledge in a usable, model-based, way suitable for archival in a modern knowledge management system.

Systems Engineering↗

DOE OSTI2024

Data-Efficient Generation of Protein Conformational Ensembles with Backbone-to-Side-Chain Transformers

Excitement at the prospect of using data-driven generative models to sample configurational ensembles of biomolecular systems stems from the extraordinary success of these models on a diverse set of high-dimensional sampling tasks. Unlike image generation or even the closely related problem of protein structure prediction, there are currently no data sources with sufficient breadth to parametrize generative models for conformational ensembles. To enable discovery, a fundamentally different approach to building generative models is required: models should be able to propose rare, albeit physical, conformations that may not arise in even the largest data sets. Here, in this work, we introduce a modular strategy to generate conformations based on “backmapping” from a fixed protein backbone that (1) maintains conformational diversity of the side chains and (2) couples the side-chain fluctuations using global information about the protein conformation. Our model combines simple statistical models of side-chain conformations based on rotamer libraries with the now ubiquitous transformer architecture to sample with atomistic accuracy. Together, these ingredients provide a strategy for rapid data acquisition and hence a crucial ingredient for scalable physical simulation with generative neural networks.

36 MATERIALS SCIENCE↗

DOE OSTI2020

FFT-based solver for higher-order and multi-phase-field fracture models applied to strongly anisotropic brittle materials

This paper presents the application of a fast Fourier transform (FFT) based method to solve two phase field models designed to simulate crack growth of strongly anisotropic materials in the brittle regime. By leveraging the ability of the FFT-based solver to generate solutions with higher-order and global continuities, we design two simple algorithms to capture the complex fracture patterns (e.g. sawtooth, and curved crack growth) common in materials with strongly anisotropic surface energy via the multi-phase-field and high-order phase-field frameworks. A staggered operator-split solver is used where both the balance of linear momentum and the phase field governing equations are formulated in the periodic domain. The unit phase field of the initial failure region is prescribed by the penalty method to alleviate the sharp material contrast between the initial failure region and the base material. The discrete frequency vectors are generalized to estimate the second and fourth order gradients such that the Gibbs effect near shape interfaces or jump conditions can be suppressed. Furthermore, a preconditioner is adopted to improve the convergence rate of the iterative linear solver. Three numerical experiments are used to systematically compare the performance of the FFT-based method in the multi-phase-field and high-order phase-field frameworks.

42 ENGINEERING↗

NASA NTRS2004

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including sensor networks and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The gap that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

Hinchey, Michael G.↗

NASA NTRS2005

Towards an Automated Development Methodology for Dependable Systems with Application to Sensor Networks

A general-purpose method to mechanically transform system requirements into a probably equivalent model has yet to appeal: Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including sensor networks and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a probably equivalent implementation are valuable but not su8cient. The "gap" unfilled by such tools and methods is that their. formal models cannot be proven to be equivalent to the system requirements as originated by the customel: For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a probably equivalent formal model that can be used as the basis for code generation and other transformations.

Hinchey, Michael G.↗

NASA NTRS2005

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including distributed software systems, sensor networks, robot operation, complex scripts for spacecraft integration and testing, and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The gap that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

Hinchey, Michael G.↗