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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

GEER Status Update

History: The Glenn Extreme Environments Rig (GEER) first became operational in the early part of 2015. Since that time GEER has completed a number of scientific tests and has undergone improvements in the chemical delivery system and analytics following a year of operations experience. Recent Updates: In June 2016, the GEER process system was rebuilt to provide a more robust system, higher accuracy and new capabilities. New insulation was installed on the exterior of the pressure vessel and gas lines. The newly revamped GEER plumbing system can provide extremely precise custom gas mixtures using any gas desired by the investigator in any combination. GEER can heat the resulting mixture up to 500 deg C and 1500 psia. The 304 stainless steel vessel walls were polished to reduce corrosion rate and reduce unwanted chemical reactions. The process lines were replaced with high purity Sulfinert coated tubing. The GEER team added the ability to individually boost specialty gases to GEER thus allowing operators to make very precise changes to the gas chemistry inside of GEER during a test while at high temperature and pressure. High accuracy mass flow meters were added to further improve gas mixing accuracy and precision. An in-line, integrated Inficon MicroGC Fusion was added for real time gas analysis along with a high purity gas sampling system, providing fully automated, real time analysis of the gas chemistry inside of GEER in minutes. This complements a co-located mass spectrometer and both are used for regular monitoring of the vessel chemistry. All internal vessel components were replaced with polished 304SS equivalents. Hot vent down capability was increased. Finally, an automated liquid injection system was added and is rated for max vessel operating conditions of (1500 psia, 500 C). Recent Results and Publications: In May 2016, GEER completed a test that exposed high temperature electronics to Venus surface conditions for 21.5 days. This demonstrated the potential for operating robotic spacecraft in the Venus environment without the need for thermal or environmental protection. Results from this test were published in December 2016 and received national media attention. In April 2017 GEER implemented an 80 day test at Venus surface conditions to simulate chemical weathering of expected Venus minerals. This test supported a ROSES award to a team led by Prof. Ralph Harvey of Case Western Reserve University. The test concluded in July 2017 and nearly doubled previous operation record of 42 days at Venus surface conditions. Preliminary results of these and previous experiments were presented at the recent Venus Modeling Workshop. In June 2017, NASA TM2017-219437 "Chemical and Microstructural Changes in Metallic and Ceramic Materials Exposed to Venusian Surface Conditions" was published. This report provides an extensive and valuable resource detailing the behavior of a variety of engineering materials at Venus surface conditions. Community Involvement: An external science advisory panel has been formed.

Kremic, Tibor↗
DOE OSTI2025

Pore Resolved Simulations of Joule Heating in Fibrous Media using an Embedded Boundary Method

Joule heating has been regarded as an energy-efficient and sustainable method for heating materials and gases at large scales. The modeling of local temperature effects at pore-resolved scales for such systems, however, has been difficult to achieve due to challenges in coupling thermo-chemical processes in complex porous media and in large representative volume elements (RVEs). To this end, we developed an electro-thermal model at the pore scale to study Joule heating effects in large heterogeneous systems with different microstructures. This was achieved using the level set method to implicitly delineate distinct regions within the domain, and an embedded boundary method to facilitate heat exchange across the fluid-solid interface. Moreover, we applied this method to investigate unsteady non-linear electro-thermal effects in non-woven fibrous graphite conductors for RVEs with characteristic lengths of 2 mm, with different fiber orientations, porosity (80% – 90%) and fiber diameters (10 – 20µm). The coupled equations were solved numerically and they produced peak temperatures greater than 2000 K resulting in heating rates as high as 80,000 K/s. Moreover, the results depended strongly on the microstructure of the fiber skeleton and current density. Geometries with large fibers (∼ 20µm) had the highest average and peak temperatures with the mean temperature increasing by 3.9 % while the peak temperature increased by 9.9 %. Anisotropic domains on the other hand had the lowest mean and peak temperatures with peak and mean temperatures of 2293 K and 1437.7K respectively representing a corresponding 12.1% and 5.1% drop in the temperatures. An increase in porosity from 80% to 90%, however, led to an increase in the peak temperature by 5.1%.

Joule heating↗
DOE OSTI2026

Data‐Efficient Generation of Synthetic Microstructures of Polymer‐Bonded Energetic Material With Fine‐Tuned Stable Diffusion

Among current deep learning approaches for synthetic image generation, diffusion-based models stand out in terms of algorithmic stability and ability to retain high-fidelity image features with detailed resolution. Here, in this work, we employ Dreambooth, a method for fine-tuning Stable Diffusion, on X-ray CT images of microstructure of the polymer-bonded form (PBX) of a commonly used high explosive, Pentaerythritol tetranitrate (PETN), which yields generative models for creating synthetic PBX images. The models developed here represent five classes (or ‘lots’) of microstructures and demonstrate successful generation of images of each class with high fidelity, as verified by computed classification accuracy of ∼ 94% or higher. Data augmentation afforded by such image synthesis can be used to more reliably decipher underlying statistics, build processing-structure correlations, recognize off-normal structural anomalies, and identify age-related changes. Ideas related to converting image data into appropriate density mapping and performing mesoscale simulation or surrogate modeling of detonation are also discussed.

Dreambooth↗
DOE OSTI2025

Bubble Transport through a Porous Lattice with an Applied Inlet Flow

Within gas-evolving electrochemical systems, bubbles negatively impact performance by covering electrode active sites for reactions, blocking electric field lines, and obstructing liquid electrolyte flow causing pressure buildup. Recent additive manufacturing advances have enabled tuned porous electrode microstructures to be created, but producing systems that maximize electrochemical throughput and minimize bubble impact remains challenging. Thus, improved physical understanding of and modeling capabilities for bubble behavior are critical to improve electrolyzer design. To address this need, this study examines rising stage bubbles within a lattice with an applied liquid flow—an underexplored regime that strongly influences an electrochemical bubble’s fate. Notably, theoretical predictions and resolved bubble simulations are complemented by experiments from a 3D-printed visualization cell that matches the simulation geometry. The minimum threshold flow rate to achieve bubble breakthrough is found to be larger for higher porosities and for smaller bubbles. Different-sized bubbles decrease expected electrochemical performance in different ways; smaller bubbles tend to stay stuck but cover less solid surface, while larger bubbles more readily break through but cover more surface while in the lattice. The bubble trajectory, deformation, and contact area provide insight into these different behaviors. These findings provide design guidelines toward creating more effective electrolyzers.

Guo, Jack [Lawrence Livermore National Laboratory ↗
NASA NTRS1990

The effect of temperature cycling typical of low earth orbit satellites on thin films of YBa2Cu3O(7-x)

The refrigeration of superconductors in space poses a challenging problem. The problem could be less severe if superconducting materials would not have to be cooled when not in use. Thin films of the YBa2Cu3O(7-x) (YBCO) superconductor were subjected to thermal cycling, which was carried out to simulate a large number of eclipses of a low earth orbit satellite. Electrical measurements were performed to find the effect of the temperature cycling. Thin films of YBCO were formed by coevaporation of Y, BaF2, and Cu and postannealing in wet oxygen at 850 C for 3.5 h. The substrates used were (100) SrTiO3, polycrystalline alumina, and oxidized silicon; the last two have an evaporated zirconia layer. Processing and microstructure studies of these types of films have been published. THe zero resistance transition temperatures of the samples used in this study were 91, 82, and 86 K, respectively. The samples were characterized by four point probe electrical measurements as a function of temperature. The parameters measured were: the zero resistance transition temperature, the 10 to 90 percent transition width, and the room temperature resistance, normalized to that measured before temperature cycling. The results for two samples are presented. Each sample had a cumulative exposure. Cycling in atmospheric pressure nitrogen was performed at a rate of about 60 cycles per day, whereas in vacuum the rate was only about 10 cycles per day. The results indicate only little or no changes in the parameters measured. Degradation of superconducting thin films of YBCO has been reported due to storage in nitrogen. It is believed that the relatively good performance of films after temperature cycling is related to the fact that BaF2 was used as an evaporation source. The latest result on extended temperature cycling indicates significant degradation. Further tests of extended cycling will be carried out to provide additional data and to clarify this preliminary finding.

Mogro-Campero, A.↗
NASA NTRS2005

Lunar and Planetary Science XXXVI, Part 14

Contents include the following: Destruction of Presolar Silicates by Aqueous Alteration Observed in Murchison CM2 Chondrite. Generation of Chondrule Forming Shock Waves in Solar Nebula by X-Ray Flares. TEM and NanoSIMS Study of Hydrated/Anhydrous Phase Mixed IDPs: Cometary or Asteroidal Origin? Inflight Calibration of Asteroid Multiband Imaging Camera Onboard Hayabusa: Preliminary Results. Corundum and Corundum-Hibonite Grains Discovered by Cathodoluminescence in the Matrix of Acfer 094 Meteorite. Spatial Extent of a Deep Moonquake Nest A Preliminary Report of Reexamination. Modal Abundances of Carbon in Ureilites: Implications for the Petrogenesis of Ureilites. Trapped Noble Gas Components and Exposure History of the Enstatite Chondrite ALH84206. Deep-seated Crustal Material in Dhofar Lunar Meteorites: Evidence from Pyroxene Chemistry. Numerical Investigations of Kuiper Belt Binaries. Dust Devils on Mars: Effects of Surface Roughness on Particle Threshold. Hecates Tholus, Mars: Nighttime Aeolian Activity Suggested by Thermal Images and Mesoscale Atmospheric Model Simulations. Are the Apollo 14 High-Al Basalts Really Impact Melts? Garnet in the Lunar Mantle: Further Evidence from Volcanic Glass Beads. The Earth/Mars Dichotomy in Mg/Si and Al/Si Ratios: Is It Real? Dissecting the Polar Asymmetry in the Non-Condensable Gas Enhancement on Mars: A Numerical Modeling Study. Cassini VIMS Preliminary Exploration of Titan s Surface Hemispheric Albedo Dichotomy. An Improved Instrument for Investigating Planetary Regolith Microstructure. Isotopic Composition of Oxygen in Lunar Zircons Preliminary Design of Visualization Tool for Hayabusa Operation. Size and Shape Distributions of Chondrules and Metal Grains Revealed by X-Ray Computed Tomography Data. Properties of Permanently Shadowed Regolith. Landslides in Interior Layered Deposits, Valles Marineris, Mars: Effects of Water and Ground Shaking on Slope Stability. Mars: Recent and Episodic Volcanic, Hydrothermal, and Glacial Activity Revealed by Mars Express High Resolution Stereo Camera (HRSC). The Cratering Record of the Saturnian Satellites Phoebe, Tethys, Dione and Iapetus in Comparison: First Results from Analysis of the Cassini ISS Imaging Data. Joint Crossover Solutions of Altimetry and Image Data on 433 Eros. The Martian Soil as a Geochemical Sink for.

Source record↗
DOE OSTI2026

Simulations of grain growth in tungsten armor materials under ARC plasma edge operation conditions using an integrated plasma-edge/materials model

An integrated model of grain growth deuterium-exposed tungsten polycrystals, consisting of a two-dimensional vertex dynamics model fitted to atomistic data, has been developed to assess the grain growth kinetics of deuterium-exposed polycrystalline tungsten (W). The model tracks the motion of grain boundaries under the effect of driving forces stemming from grain boundary curvature and differential deuterium concentration accumulation. Here, we apply the model to experimentally synthesized tungsten polycrystals under deuterium-saturated conditions relevant to the ARC concept design. The results indicate rapid grain growth kinetics in the near-surface region adjacent to the plasma, where the temperature reaches 1400 K, whereas the microstructure remains stable deeper in the material with the lower temperature of 1000 K. The combined modeling and analysis further reveal that monolithic tungsten produced via conventional fabrication routes is highly susceptible to grain coarsening at temperatures exceeding 1000 K, largely independent of the magnitude of the applied driving force. Moreover, the accumulation of deuterium near grain boundaries has a pronounced inhibitory effect on grain boundary migration. High-angle grain boundaries ( > 50°) contribute more significantly to the overall grain growth process.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nonequilibrium defect-phase nanostructures stabilized by irradiation in undersaturated Ni-Si nanocrystalline alloy

Nanocrystalline thin films of the undersaturated alloy Ni-8.5 at% Si were subjected to 2 MeV Ti irradiation at temperatures ranging from 450˚C to 550˚C. Correlative microscopy combining transmission electron microscopy (TEM), scanning-TEM and atom probe tomography (APT revealed that large dose irradiation at 450˚C of samples with initial grain sizes below 100 nm stabilized a novel nanostructure which surprisingly contained three co-existing phases, the γ face-centered-cubic (FCC) matrix, γ' L12 ordered precipitates on intragranular dislocation loops and Ni 31 Si 12 precipitates at triple junctions (TJs). In contrast, irradiation at 550˚C and irradiation of larger grain-size samples at 450˚C only produced a γ-γ' two-phase coexistence. Analysis of the three-phase nanostructure and phase field simulations indicates that radiation-induced segregation is most pronounced at TJs, thus triggering the formation of Ni 31 Si 12 precipitates. These incoherent precipitates, in turn, are expected to stabilize the grain size under irradiation. The results are generalized using the concept of driven defect-phases. It is suggested that the stabilization of driven defect-phases may impart radiation resilience by providing localized relaxation modes to the microstructure evolution during and after temporary perturbations in irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanisms of Three-Dimensional Solid-Phase Epitaxial Crystallization of Strontium Titanate

Strontium titanate (SrTiO 3 , STO) is a complex metal oxide with a cubic perovskite crystal structure. Due to its easily described and understood crystal structure in the cubic phase, STO is an ideal model system for exploring the mechanistic details of solid-phase epitaxy (SPE) in complex oxides. SPE is a crystallization approach that aims to guide crystal growth at low homologous temperatures to achieve targeted microstructures. Beyond planar thin films, SPE can also exploit the addition of a chemically inert, noncrystallizing, amorphous obstacle in the path of crystallization to generate complex three-dimensional structures. The introduction of this mask fundamentally alters the SPE process, inducing a transition from two- to three-dimensional geometries and from vertical to lateral crystal growth under the influence of the crystal/mask/amorphous boundary. Using a combination of molecular dynamics simulations and experiments, we identify several unique phenomena in the nanoscale growth behaviors in both conventional (unmasked) and masked SPE. Examining conventional SPE of STO, we find that crystallization at the interface is strongly correlated to, and potentially driven by, density fluctuations in the region of the amorphous STO near the crystalline/amorphous interface with a strong facet dependence. In the masked case, we find that the crystalline growth front becomes nonplanar near contact with the mask. We also observe a minimum vertical growth requirement prior to lateral crystallization. Both phenomena depend on the relative bulk and interfacial free energies of the three-phase (crystal/mask/amorphous) system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

In situ deformation of antigorite-olivine two-phase mixtures: Implications for dynamics and seismic anisotropy in the mantle wedge

Water released from hydrous minerals in subducting slabs reacts with the overlying plate, resulting in widespread serpentinization in the mantle wedge. Deformation of serpentinized peridotites has been invoked to explain forearc seismic anisotropy, yet studies of the mechanical properties and deformation behaviors of serpentine-bearing multiphase aggregates remain limited. Here we deformed olivine-antigorite mixtures containing 70, 50, and 20 vol.% of antigorite at 2.5 – 7.6 GPa, 673 K and strain rates of ∼10 –5 –10 –4 s –1 . Elasto-viscoplastic self-consistent simulations, constrained by synchrotron X-ray diffraction (XRD) data, were used to estimate lattice strain, stress–strain partitioning, crystallographic preferred orientations (CPO) development, and aggregate strength. Selected run products were also analyzed by electron backscatter diffraction for comparison with the CPO results obtained from XRD experiments. We found olivine transitions from A- or B-type to C-type when antigorite fraction drops to 20 vol.%, coinciding with a microstructural change from interconnected weak layers to a load-bearing framework (LBF). An additional run on a sample Atg50/Ol50 with preexisting microstructures suggested the formation of LBF was promoted by these microstructures, although the preexisting antigorite CPO has been overprinted at 20.8 % strain and could be erased completely by subsequent deformation in nature. Estimated viscosity of the two-phase mixtures suggests that low-degree serpentinization (≤20 %) in the mantle wedge may increase the strength of olivine-rich peridotite and hinder slab-mantle decoupling, whereas high-degree serpentinization (≥50–70 %) weakens the peridotite and favors decoupling if sufficient viscosity contrast (>10) develops. Seismic anisotropy shows a nonlinear dependence on antigorite fraction: antigorite CPO governs the anisotropy of the mixtures with ≥50 vol.% antigorite, whereas olivine CPO dominates at low fractions (∼20 vol.%). The presence of pre-existing microstructures reduces seismic anisotropy of the deformed mixtures, however the persistence of pre-existing CPO in actively subducting slabs remains uncertain, making their significance over geological timescales questionable.

Crystallographic preferred orientation↗
DOE OSTI2025

Molecular-resolution imaging of ice crystallized from liquid water by cryogenic liquid-cell TEM

Despite the ubiquity of ice, a molecular-resolution image of nanoscopic defects or microstructures in ice crystallized from liquid water has never been obtained. This is mainly due to the difficulties in preparing and preserving crystalline ice samples that can survive under high-resolution imaging conditions. Here, we report the stabilization and Å-resolution electron imaging of ice Ih crystallized from liquid water by developing cryogenic liquid-cell transmission electron microscopy (CRYOLIC-TEM). We combine lattice mapping with molecular dynamics simulations to reveal that ice formation is highly tolerant to nanoscale defects such as misoriented subdomains and trapped gas bubbles, which are stabilized by molecular-scale structural motifs. Importantly, bubble surfaces adopt low-energy nanofacets and create negligible strain fields in the surrounding crystal. These bubbles can dynamically nucleate, grow, migrate, dissolve, and coalesce under electron irradiation and be monitored in situ near a steady state. This work improves our understanding of water crystallization behaviors at a molecular spatial resolution.

Materials science↗
DOE OSTI2025

High Energy Density Physics of Inertial Confinement Fusion Ablator Materials (Final Technical Report)

The goal of this project was to conduct dynamic compression experiments and predictive simulations to reveal the fundamental high-energy-density (HED) physics of amorphous carbon. These results are essential for assessing amorphous carbon as a potential ablator material for next generation of inertial confinement fusion (ICF) capsules. We made significant progress in exploring the HED properties of amorphous carbon through experiments at Omega EP Laser and the European XFEL, in addition to billion-atom, quantum-accurate molecular dynamics (MD) simulations. Through our joint experimental and simulation program, we mapped the phase diagram of amorphous carbon, uncovering its range of metastability and identifying phase transitions to diamond and liquid carbon along the Hugoniot and at higher pressures using double shock compression pathways. Our findings indicate that amorphous carbon melts at significantly lower shock pressures than high-density carbon (diamond). However, nanocrystalline diamond nucleates across a broad range of pressures and temperatures. This emergence of the nanocrystalline microstructure during compression can negatively impact the planarity of the shock front and potentially trigger ablator/fuel mixing during Inertial Fusion Energy (IFE) applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

Convolution-Based Numerical Solutions of Transient Temperature Fields during Powder Bed Fusion Additive Manufacturing: Theory, Accuracy, and Computational Cost

Powder bed fusion (PBF) additive manufacturing has found numerous applications in the aerospace domain. However, components fabricated via PBF have a complex time-temperature history that significantly impacts subsequent mechanical performance. This study examines convolution-based numerical solutions of transient temperature fields that support simulations involving arbitrary beam shapes and paths during PBF. The convolutional approach is verified through comparisons with analytical solutions of the temperature field. The computational speed and accuracy of the method are assessed through comparisons with other explicit and implicit numerical techniques. In addition, the straightforward translation of the approach from a CPU to a GPU implementation and the resultant performance improvement are presented. The role of the technique in predicting microstructure evolution during PBF (for a greater process-structure-property-performance framework) is also demonstrated. This work supports the development of computational materials methods for understanding and controlling the time-temperature history during PBF.

powder bed fusion↗
NASA NTRS1985

A computer simulation of thin film nucleation and growth: The Volmer-Weber case

The computer simulation of thin film nucleation and growth, which was previously performed for the case of single monolayer, was modified to include multilayer growth via the Volmer-Weber mechanism. The simulation results show that: (1) the kinetics of multilayer film growth is nearly identical to that of monolayer growth; (2) when no reevaporation takes place, the cluster density resulting from multilayer growth is higher at high coverage than that resulting from monolayer growth; (3) when reevaporation does take place, the cluster density resulting from multilayer growth is nearly identical to that resulting from monolayer growth. This is not due, however, to similarity in microstructure.

Salik, J.↗
NASA NTRS1989

Mechanical and SEM analysis of artificial comet nucleus samples

Since 1987 experiments dealing with comet nucleus phenomena have been carried out in the DFVLR space simulation chambers. The main objective of these experiments is a better understanding of thermal behavior, surface phenomena and especially the gas dust interaction. As a function of different sample compositions and exposure to solar irradiation (xenon-bulbs) crusts of different hardness and thickness were measured. The measuring device consists of a motor driven pressure foot (5 mm diameter), which is pressed into the sample. The applied compressive force is electronically monitored. The microstructure of the crust and dust residuals is investigated by scanning electron microscopy (SEM) techniques. Stress-depth profiles of an unirradiated and an irradiated model comet are given.

Thiel, K.↗
NASA NTRS2026

Mechanical Properties of Carbon Fiber Reinforced Composites Exposed to Cryogenic Conditions and Space Radiation via Simulation and Testing

As NASA missions extend beyond low Earth orbit, increasing reliance is placed on carbon fiber reinforced polymer (CFRP) composites for spacecraft structures where mass efficiency, durability, and long-term reliability are critical. In service, these materials are subjected to a combination of ultraviolet radiation, vacuum, ionizing radiation, atomic oxygen, and extreme thermal excursions under sustained mechanical loading. Flight systems such as the Boeing Starliner and SpaceX Dragon employ external composite structures that will experience these environments for extended durations. Although prior spaceflight and ground studies have reported limited changes in bulk mechanical properties, the synergistic effects of these environments on composite microstructure, particularly at the fiber matrix interphase, remain insufficiently characterized and represent a potential qualification and reliability risk. This study investigates the effects of short-term cryogenic exposure on a radiation shielding carbon epoxy composite, SC2020, as a ground-based analog for space relevant thermal extremes. The SC2020 material system has previously flown on the International Space Station under the Materials International Space Station Experiment (MISSE) program. Composite specimens were exposed to liquid nitrogen for 6 and 24 hours and evaluated using a multiscale characterization framework that combined ASTM D3039 tensile testing, Atomic Force Microscopy (AFM) based interphase analysis, and helium gas permeability measurements. Tensile testing showed no statistically significant or permanent degradation in global strength or modulus following cryogenic exposure. In contrast, AFM measurements revealed reductions in interphase modulus, weakened adhesion, and increased nanoscale heterogeneity, indicating localized degradation mechanisms not captured by conventional bulk testing. Gas permeability measurements showed a progressive increase in helium diffusion with exposure duration, consistent with micro-void formation or partial interfacial debonding. The results indicate that cryogenic exposure initiates degradation at the fiber matrix interphase while leaving global mechanical properties largely unchanged over short durations. These findings underscore the importance of multiscale diagnostics for identifying early-stage damage mechanisms that may influence long term performance and qualification margins for spaceflight composite structures. The data presented establish a cryogenic baseline for comparison with forthcoming MISSE flight exposure results and support ongoing NASA Established Program to Stimulate Competitive Research (EPSCoR) efforts aimed at improving composite qualification methodologies, risk assessment, and reliability prediction for space environments.

composite reliability↗
DOE OSTI2026

Physics-informed machine learning exploration of Na storage mechanisms in disordered carbon

Sodium-ion batteries are a cost-effective, sustainable alternative to lithium-ion systems for large-scale energy storage. However, optimizing sodium storage in carbon-based anodes with microstructural complexity and atomic disorder remains a major challenge. The intrinsic inhomogeneity of these materials produces diverse local environments, making it difficult for conventional methods to predict and control ion dynamics. Hard carbon (HC) anodes, composed of ranges of ordered-to-disordered graphitic and amorphous nanodomains, offer tunable ion storage and rate capacity, yet rationale design remains a challenge due to poorly understood correlation between local atomic feature and ion transport mechanism. Here, to address this challenge, we introduce a data-driven framework that integrates validated machine-learned interatomic potentials, large-scale molecular dynamics simulations, and machine learning to elucidate sodium transport mechanisms as a function of carbon and sodium loading densities. By computing per-ion structural descriptors and applying unsupervised learning, we identify distinct diffusion modes governed by microscopic features. Supervised analysis and correlation mapping then establish quantitative links between these transport regimes and processing variables such as bulk carbon density and sodium content. This physics-informed approach establishes quantitative structure–transport relationships and offers actionable design principles for engineering high-performance HC anodes.

Data-driven framework↗
DOE OSTI2025

Computational Modeling of Molten Salt Infiltration and Oxidation in Nuclear Graphite

Graphite is utilized as a moderator and reflector in advanced nuclear reactor designs due to its high thermal conductivity, neutron moderation properties, and resistance to radiation damage. However, its longterm performance and reliability are challenged by degradation mechanisms such as molten salt infiltration in molten salt reactors (MSRs) and oxidation in gas-cooled reactors (GCRs). These mechanisms can compromise the structural integrity and operational lifetime of graphite components, necessitating a more detailed assessment of their physical behavior. This report focuses on the development of computational models for molten salt infiltration and oxidation of graphite to aid the design and performance analysis of graphite components. For molten salt infiltration, a computational framework is developed that couples incompressible Navier-Stokes and phase-field model to simulate the penetration of molten salt into graphite?s interconnected pore structure. Initial model verification is performed using two-phase flows in two dimensions, demonstrating the models ability to capture fundamental physical behavior and agree with analytical solution. This framework is then applied to a realistic IG110 nuclear graphite , where a computed tomography extracted pore geometry is used to analyse the infiltration behavior of FLiNaK molten salt. This model provides insights into how the microstructure and other relevant parameters influence the transport pathways of molten salt into graphite, potentially offering a means to rapidly evaluate a graphite grade?s resistance to infiltration. For oxidation, the report details pore-scale mass and heat transport models, describing the diffusion of gases, reaction kinetics, and thermal effects. Additionally, this report highlights inconsistencies in the existing volume-averaged macroscopic model, particularly in upscaling of reaction kinetics and flux terms, and surface to volume transformations. These inconsistencies suggest that current formulations may not accurately capture the experimentally observed graphite oxidation process, highlighting the need for improved model development. This work advances the development of physics-based computational models for graphite degradation, contributing to improved predictive models for next-generation nuclear reactor designs. Future efforts will focus on refining the infiltration model to address non-physical behaviors and enhance its robustness. Additionally, for oxidation, further studies will employ the principles of volume averaging to rigorously derive the upscaled equations, potentially in collaboration with subject matter experts.

Computational Modeling of Molten Salt Infiltration↗