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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Toward durable stacks: glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems

Protonic ceramic electrochemical cells (PCECs) are emerging as promising technologies for efficient energy conversion and hydrogen production because they operate at intermediate temperatures with improved efficiency and durability compared with conventional solid oxide electrochemical cells. However, the long-term reliability and commercialization of PCEC stacks remain strongly limited by the performance of sealants, which are required to maintain gas tightness, electrical insulation, and mechanical integrity under harsh thermal and chemical environments. Among various sealing approaches, glass-ceramic sealants are considered the most practical and scalable due to their excellent wettability, chemical tunability, and strong interfacial adhesion. This review provides a comprehensive overview of recent advances in glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems. The fundamental design principles of sealant compositions are first discussed, followed by recent developments in deposition methods, sintering strategies, surface treatments, and degradation monitoring techniques. Particular attention is given to the unique challenges associated with PCEC operating conditions, including hydrothermal degradation, interfacial reactions with barium-containing electrolytes, and thermal mismatch. Finally, future opportunities involving sustainable materials, multiscale modeling, additive manufacturing, and artificial intelligence-assisted sealant optimization are highlighted.

glass–ceramic sealants↗
DOE OSTI2025

Temperature dependence of vacancy/self-interstitial recombination volumes in copper

We use molecular dynamics to calculate rate coefficients for recombination of vacancies with self-interstitial atoms (SIAs) in Cu at temperatures from 300 to 700 K. From these results, we calculate vacancy/SIA recombination volumes and find that they decrease from around 290 (where is one atomic volume) at 300 K to 160 at 500 K and above. By counting the number of distinct pathways by which a stable SIA may migrate to a site of spontaneous recombination with a nearby vacancy, we find a lower bound estimate of 168 for the recombination volume. We furthermore rationalize its temperature dependence based on differences between the activation energies for recombination and SIA migration. Furthermore, our work sheds light on the fundamental nature of the recombination volume and provides information that may be incorporated into multiscale models of radiation response in solids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Method of Finite Averages

The Method of Finite Averages (MoFA) is a rigorous multiscale modeling methodology for efficiently modeling multi-physical phenomena in heterogeneous porous media. The code developed in this project aims to perform the numerical calculations required to formulate, implement, and verify MoFA models for Earth and Energy systems (i.e., model verification refers to performing fully-resolved simulations of the systems and comparing their results to those of the models). In general, MoFA transforms partial differential equations (PDEs) describing the fine-scale physics of a system into coupled ordinary differential equations (ODEs)---in time---that describe the coarse-scale---or "average"---physical behaviors of the system. This transformation significantly expedites system simulation, as the coarse-scale ODEs involve vastly fewer degrees of freedom than the fine-scale PDEs. The code developed under this project will allow users to 1.) generate system geometries and numerical meshes, 2.) solve the PDE and ODE systems required for MoFA model formulation and implementation, 3.) solve the PDE systems required to obtain fully-resolved simulation results for model verification, and 4.) compare and plot results (e.g., the model and fully-resolved simulation solutions, the error between the solutions, etc.).

Pietrzyk, KyleM [Lawrence Livermore National Labor↗
DOE OSTI2025

Development of a High-Rate Lithium-Air Battery Using a Gaseous CO 2 Reactant

Li-air batteries are considered a potential alternative to Li-ion batteries for transportation applications due to their high theoretical specific energy. Most works in this area focus on use of O 2 as the reactant. However, newer concepts for using gaseous reactants (such as CO 2 , which has a theoretical specific energy density of 1,876 Wh/kg) provide opportunities for further exploration. The main objective of this project was the development of a novel strategy that enables operation of Li-CO 2 batteries at high-capacity and high-rate, with a long-cycle-life. The team was able to: (1) Synthesize two novel transition metal chalcogenide (TMC) catalysts that work in synergy with ionic liquid-based electrolytes to enhance the efficiency of reactions during discharge and charge processes; (2) Fabricate high-porosity cathode electrodes with 3D printing to increase electrode surface area and gas permeability; (3) Develop a multiscale modeling framework that integrates Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties of Li-CO 2 batteries; (4) Assemble a stackable Li-CO 2 pouch-cell able to deliver a capacity of >200 mAh. These achievements were realized through an integrated approach based on materials synthesis, testing, characterization, analysis, and computation. This project produced a thorough understanding of key chemical, electronic, and kinetic parameters that govern the operation of Li- CO 2 batteries in realistic conditions. The methodologies employed, and the insight generated, will be valuable beyond advancing the field of Li-CO 2 batteries

25 ENERGY STORAGE↗
DOE OSTI2025

MuSIKAL: Multiphysics Simulations and Knowledge Discovery through AI/ML Technologies

Under the MuSiKAL project, we developed a framework for a coastal digital twin (DT) platform capable of integrating diverse data resources, configuring multiscale model simulations, performing SciML‐accelerated predictions, with applications primarily driven by storm surge and heavily rainfall events impacting the Gulf Coast of the U.S.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2005

Prediction of Mechanical Properties of Polymers With Various Force Fields

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

Odegard, Gregory M.↗
NASA NTRS2008

New Developments in the Embedded Statistical Coupling Method: Atomistic/Continuum Crack Propagation

A concurrent multiscale modeling methodology that embeds a molecular dynamics (MD) region within a finite element (FEM) domain has been enhanced. The concurrent MD-FEM coupling methodology uses statistical averaging of the deformation of the atomistic MD domain to provide interface displacement boundary conditions to the surrounding continuum FEM region, which, in turn, generates interface reaction forces that are applied as piecewise constant traction boundary conditions to the MD domain. The enhancement is based on the addition of molecular dynamics-based cohesive zone model (CZM) elements near the MD-FEM interface. The CZM elements are a continuum interpretation of the traction-displacement relationships taken from MD simulations using Cohesive Zone Volume Elements (CZVE). The addition of CZM elements to the concurrent MD-FEM analysis provides a consistent set of atomistically-based cohesive properties within the finite element region near the growing crack. Another set of CZVEs are then used to extract revised CZM relationships from the enhanced embedded statistical coupling method (ESCM) simulation of an edge crack under uniaxial loading.

Saether, E.↗
NASA NTRS2009

A Continuum-Atomistic Analysis of Transgranular Crack Propagation in Aluminum

A concurrent multiscale modeling methodology that embeds a molecular dynamics (MD) region within a finite element (FEM) domain is used to study plastic processes at a crack tip in a single crystal of aluminum. The case of mode I loading is studied. A transition from deformation twinning to full dislocation emission from the crack tip is found when the crack plane is rotated around the [111] crystallographic axis. When the crack plane normal coincides with the [112] twinning direction, the crack propagates through a twinning mechanism. When the crack plane normal coincides with the [011] slip direction, the crack propagates through the emission of full dislocations. In intermediate orientations, a transition from full dislocation emission to twinning is found to occur with an increase in the stress intensity at the crack tip. This finding confirms the suggestion that the very high strain rates, inherently present in MD simulations, which produce higher stress intensities at the crack tip, over-predict the tendency for deformation twinning compared to experiments. The present study, therefore, aims to develop a more realistic and accurate predictive modeling of fracture processes.

Yamakov, V.↗
NASA NTRS2009

Electrical Resistance of SiC/SiC Ceramic Matrix Composites for Damage Detection and Life-Prediction

Ceramic matrix composites (CMC) are suitable for high temperature structural applications such as turbine airfoils and hypersonic thermal protection systems due to their low density high thermal conductivity. The employment of these materials in such applications is limited by the ability to accurately monitor and predict damage evolution. Current nondestructive methods such as ultrasound, x-ray, and thermal imaging are limited in their ability to quantify small scale, transverse, in-plane, matrix cracks developed over long-time creep and fatigue conditions. CMC is a multifunctional material in which the damage is coupled with the material s electrical resistance, providing the possibility of real-time information about the damage state through monitoring of resistance. Here, resistance measurement of SiC/SiC composites under mechanical load at both room temperature monotonic and high temperature creep conditions, coupled with a modal acoustic emission technique, can relate the effects of temperature, strain, matrix cracks, fiber breaks, and oxidation to the change in electrical resistance. A multiscale model can in turn be developed for life prediction of in-service composites, based on electrical resistance methods. Results of tensile mechanical testing of SiC/SiC composites at room and high temperatures will be discussed. Data relating electrical resistivity to composite constituent content, fiber architecture, temperature, matrix crack formation, and oxidation will be explained, along with progress in modeling such properties.

Smith, Craig↗
NASA NTRS2013

Experimental Characterization and Simulation of Slip Transfer at Grain Boundaries and Microstructurally-Sensitive Crack Propagation

A systematic study of crack tip interaction with grain boundaries is critical for improvement of multiscale modeling of microstructurally-sensitive fatigue crack propagation and for the computationally-assisted design of more durable materials. In this study, single, bi- and large-grain multi-crystal specimens of an aluminum-copper alloy are fabricated, characterized using electron backscattered diffraction (EBSD), and deformed under tensile loading and nano-indentation. 2D image correlation (IC) in an environmental scanning electron microscope (ESEM) is used to measure displacements near crack tips, grain boundaries and within grain interiors. The role of grain boundaries on slip transfer is examined using nano-indentation in combination with high-resolution EBSD. The use of detailed IC and EBSD-based experiments are discussed as they relate to crystal-plasticity finite element (CPFE) model calibration and validation.

Gupta, Vipul↗
NASA NTRS2013

The Effect of Scale Dependent Discretization on the Progressive Failure of Composite Materials Using Multiscale Analyses

A multiscale modeling methodology, which incorporates a statistical distribution of fiber strengths into coupled micromechanics/ finite element analyses, is applied to unidirectional polymer matrix composites (PMCs) to analyze the effect of mesh discretization both at the micro- and macroscales on the predicted ultimate tensile (UTS) strength and failure behavior. The NASA code FEAMAC and the ABAQUS finite element solver were used to analyze the progressive failure of a PMC tensile specimen that initiates at the repeating unit cell (RUC) level. Three different finite element mesh densities were employed and each coupled with an appropriate RUC. Multiple simulations were performed in order to assess the effect of a statistical distribution of fiber strengths on the bulk composite failure and predicted strength. The coupled effects of both the micro- and macroscale discretizations were found to have a noticeable effect on the predicted UTS and computational efficiency of the simulations.

Ricks, Trenton M.↗
NASA NTRS2016

Stochastic-Strength-Based Damage Simulation of Ceramic Matrix Composite Laminates

The Finite Element Analysis-Micromechanics Analysis Code/Ceramics Analysis and Reliability Evaluation of Structures (FEAMAC/CARES) program was used to characterize and predict the progressive damage response of silicon-carbide-fiber-reinforced reaction-bonded silicon nitride matrix (SiC/RBSN) composite laminate tensile specimens. Studied were unidirectional laminates [0] (sub 8), [10] (sub 8), [45] (sub 8), and [90] (sub 8); cross-ply laminates [0 (sub 2) divided by 90 (sub 2),]s; angled-ply laminates [plus 45 (sub 2) divided by -45 (sub 2), ]s; doubled-edge-notched [0] (sub 8), laminates; and central-hole laminates. Results correlated well with the experimental data. This work was performed as a validation and benchmarking exercise of the FEAMAC/CARES program. FEAMAC/CARES simulates stochastic-based discrete-event progressive damage of ceramic matrix composite and polymer matrix composite material structures. It couples three software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/Life), and (3) the Abaqus finite element analysis program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating-unit-cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC, and Abaqus is used to model the overall composite structure. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events that incrementally progress until ultimate structural failure.

composite structures↗
NASA NTRS2020

An Algorithm for Characterization of Fiber Aggregation in Composite Microstructures

Composite structures are susceptible to localized flaws, or variability, that drive global failure. To capture this variance, a multiscale model needs to be introduced that not only accurately represents the statistical nature of the composite microstructure but is also efficient. At the microscale, fiber aggregation creates local stress concentrations, where failure is likely to occur sooner than expected. A method of rapid microstructure generation, in conjunction with cluster characterization, is examined to develop accurate reproductions of 2D composite cross-sections. Parameterization of shape and size of fiber clusters is used to characterize representative volume elements. The discrete element method is used to generate pseudo-microstructures. The clustering parameters from the pseudo- and actual microstructure arrangements (obtained from micrographs) can be compared to determine the validity of the representative volume element generated with the discrete element method. Results show a promising approach to evaluating randomness of fiber distributions and how to accurately recreate microstructures for strength analysis.

Carbon fiber↗
DOE OSTI2024

Elucidating the Radiation-Induced Redox Chemistry of Plutonium Under Used Nuclear Fuel Reprocessing Conditions

Plutonium plays a critical role in the development of sustainable nuclear fuel cycles, and yet, our fundamental understanding of this element’s inherent radiation-induced redox chemistry and associated impacts on nuclear fuel cycle technologies is limited. Unanticipated changes in oxidation state distribution can influence the speciation and transport of plutonium in a given process. Control of these parameters is especially important for used nuclear fuel reprocessing technologies, wherein the separation and recovery of plutonium is typically achieved by the selective formation, maintenance, and complexation of specific oxidation states. Furthermore, plutonium’s inherent radiation-induced redox chemistry has the capacity to influence the radiolytic behavior of its complexes, the longevity of which are critical in the design of efficient and cost-effective advanced reprocessing technologies. These radiation-induced processes are unavoidable under fuel cycle conditions owing to the inherency of ionizing radiation fields to the decay of plutonium’s isotopes and to the various other radioisotopes generated by nuclear fission and neutron-capture process and the subsequent radioactive decay of their products. As such, mechanistically understanding the response of plutonium’s multiple oxidation states to multi-component ionizing radiation fields is essential for predicting the behavior of this critical element under used nuclear fuel reprocessing conditions. Here, through a combination of time-resolved (electron pulse) and steady-state (alpha and gamma) irradiation experiments complemented by quantitative, multiscale modeling calculations, we present advances in our understanding of radiation-induced plutonium redox chemistry!

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Purification Techniques for Actinide Radiolysis Studies

Our fundamental understanding of actinide radiation-induced redox chemistry is crucial due to their unavoidable exposure to ionizing radiation fields, both inherent and from in-process applications. Plutonium (Pu) and americium (Am) both possess multiple oxidation states, the careful manipulation of which are essential in the study and utilization of their rich chemistry, developing new technologies, and securing the long-term sustainability of nuclear power. However, knowledge in this area is far from complete. We have studied the radiation-induced chemistry of both Pu and Am through a variety of techniques, including gamma irradiation, in-situ alpha irradiation and pulse radiolysis experiments. However, for the collection of accurate data, thorough purification and quantification of actinide-containing solutions is required. This presentation will cover the purification and quantification techniques employed for the radiolysis experiments described in our recent publications: Kynman et al., Multiscale Modeling of Plutonium Radiation Chemistry in Nitric Acid Solutions. 1. Cobalt-60 Gamma Irradiation of Pu(IV) [https://pubs.acs.org/doi/10.1021/acs.inorgchem.4c00138] and Kynman et al., Generation and Study of Am(IV) by Temperature-Controlled Electron Pulse Radiolysis [https://doi.org/10.1039/D4DT00991F].

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗