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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

X-ray photoelectron spectroscopy and rotating disk electrode measurements of smooth sputtered Fe-N-C films

Electrocatalysts for the oxygen reduction reaction (ORR) based on complexes of iron and nitrogen in a carbon matrix (Fe-N-C) are a promising alternative to platinum group metal (PGM) based catalysts in polymer electrolyte membrane (PEM) fuel cells. Further improvements of Fe-N-C catalysts would benefit from model thin film studies of activity and stability of catalytic sites, but synthesis of Fe-N-C model thin films is challenging. Here we report on synthesis and characterization of Fe-N-C thin films produced by co-sputtering iron and carbon in a reactive nitrogen atmosphere onto removable glassy carbon rotating disk electrode (RDE) tips. Scanning electron microscopy (SEM) measurements indicate that the Fe-N-C films deposited at high temperature are smoother than the films annealed at high temperature. Electrocatalytic activity measured on the thin Fe-N-C films is greater for both high-temperature samples than for the room-temperature sample. From the analysis of X-ray photoelectron spectroscopy (XPS) data, exposure of the films to high temperatures results in increased graphitization of the carbon with the Fe-N-C films, and increased relative amount of graphitic and hydrogenated nitrogen species. Overall the results of this study demonstrate the feasibility of a thin film model system approach for studying active sites in PGM-free catalysts.

14 SOLAR ENERGY↗
DOE OSTI2024

Evaluation of XCT for Matrix Density Measurement of Particle Fuel Forms

Particle fuel forms generally consist of a dispersion of fuel, such as tristructural isotropic (TRISO) particles, within a refractory matrix (e.g., graphite or silicon carbide). The density of matrix materials for particle fuel forms is of interest for modeling fuel form strength and thermal properties and may be specified as a quality control parameter, depending on reactor design. Some of the uncertainty associated with traditional, manual approaches can be eliminated by performing x-ray computed tomography (XCT) on the fuel forms and applying image processing methods to generate a precise count of the number of particles. This also removes the need to include determination of particle count within each individual fuel form during fabrication. Unfortunately, reconstruction artifacts from high-Z uranium-bearing kernels prevent accurate measurement of individual particle volumes using this approach, so the use of mean particle mass and volume are still necessary for computation of average fuel form matrix density. This method of using XCT to count particles in individual fuel form for determination of average matrix density was applied to three archived compacts from the Advanced Gas Reactor Fuel Development and Qualification (AGR)-1 campaign, four archived compacts with uranium carbide/uranium oxide (UCO) TRISO from the AGR-2 campaign, and three archived UO 2 -TRISO compacts from the AGR-2 campaign. The resulting density values were compared with those previously reported, showing slight changes due to uncertainties in the previously used number of particles in each of these cylindrical, graphite matrix compacts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Evaluation of silicon carbide as a divertor armor material in DIII-D H-mode discharges

Silicon carbide (SiC) represents a promising but largely untested plasma-facing material (PFM) for next-step fusion devices. In this work, an analytic mixed-material erosion model is developed by calculating the physical (via SDTrimSP) and chemical (via empirical scalings) sputtering yield from SiC, Si, and C. The Si content in the near-surface SiC layer is predicted to increase during D plasma bombardment due to more efficient physical and chemical sputtering of C relative to Si. Silicon erosion from SiC thereby occurs primarily from sputtering of the enriched Si layer, rather than directly from the SiC itself. SiC coatings on ATJ graphite, manufactured via chemical vapor deposition, were exposed to repeated H-mode plasma discharges in the DIII-D tokamak to test this model. The qualitative trends from analytic modeling are reproduced by the experimental measurements, obtained via spectroscopic inference using the S/XB method. Quantitatively the model slightly under-predicts measured erosion rates, which is attributed to uncertainties in the ion impact angle distribution, as well as the effect of edge-localized modes. After exposure, minimal changes to the macroscopic or microscopic surface morphology of the SiC coatings were observed. Compositional analysis reveals Si enrichment of about 10%, in line with expectations from the erosion model. Extrapolating to a DEMO-type device, an order-of-magnitude decrease in impurity sourcing, and up to a factor of 2 decrease in impurity radiation, is expected with SiC walls, relative to graphite, if low C plasma impurity content can be achieved. Furthermore, these favorable erosion properties motivate further investigations of SiC as a low-Z, non-metallic PFM.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Measurement of Fission Product Concentration Profiles in AGR-3/4 TRISO Fuel Graphitic Matrix and Nuclear Graphites

The third Advanced Gas Reactor (AGR) irradiation experiment, AGR-3/4, was designed to investigate the migration of fission products in fuel compact graphitic matrix and reactor graphite components. Using destructive methods, radial fission product concentration profiles were measured for gamma-emitting fission products (e.g., Ag-110m, Cs-134, and Eu-154) and beta-emitting Sr-90 in irradiated graphitic and graphite components from six different AGR-3/4 irradiation capsules. These new measured concentration profiles can now be compared to non-destructive measurements and fission product transport simulations and will be used to derive new diffusivities and sorptivities to support refinement of fission product transport models and high-temperature gas-cooled reactor (HTGR) source-term analyses. Each capsule in the AGR-3/4 experiment had four fuel compacts in the middle of two concentric rings of graphitic matrix material, PCEA graphite, or IG-110 graphite. In addition to the approximately 1898 tristructural isotropic (TRISO) coated particles in each compact, there were 20 designed to fail (DTF) particles coated only in pyrocarbon so that they released fission products into the surrounding cylindrical rings of carbonaceous materials. Destructive sampling of the rings involved machining/milling material from around the circumference of the rings, collecting that material, and performing radiochemical analyses on it. Milling operations were performed in multiple steps or segments, and each segment was generally 0.508 mm (0.020 in) thick. Knowing the radial position at which each segment was milled, the volume of the milled material at each segment, and the fission product content in each segment, the radial fission product concentrations were constructed for select isotopes in each ring. Ag-110m profiles had the most variation. Some profiles were peaked at an inner or outer surface. Some were peaked at the middle of the ring wall thickness. Some increased radially outward, and some decreased radially outward. These types of variations and the fact that the measured profiles do not generally compare favorably with the transport model employed for AGR-3/4 may adversely impact the ability to extract reasonable transport parameters for this isotope. In many cases, the Cs-134 profiles decreased somewhat linearly in the outward radial direction, and in cursory comparisons, the shapes of these profiles appeared similar to those from model predictions. The step changes in concentration across the inner-outer ring gap were generally consistent with the model predictions as well. In some cases, there were local maxima in concentration at the outer surface of the rings. This suggests that fission products could have transported in the small gaps between the inner ring and the outer ring and between the outer ring and the sink ring such that some portion of a given fission product can bypass diffusion through the ring itself. The analysis of the small nubs on the outer surfaces of some of the outer rings revealed fission product concentrations in the nubs that were often higher than in the outermost segments of the rings. This further supports the hypothesis that short-circuit, gap transport occurred, causing relatively high surface concentrations on the outer surfaces of the rings. Eu-154 and Sr-90 profiles tend to have very similar shapes, suggesting that they transport via the same mechanisms. The observed profiles were indicative of a transport process where the isotopes are sorbed on the inner surface of the ring, but diffusion into the ring from that surface is quite slow. Some elevated concentrations of Sr-90 (relative to Eu-154) on the outer surface of a ring suggested that rapid, gas-gap transport of gaseous precursor Kr-90 and volatile Rb-90 could have occurred prior to their decaying to Sr-90. Overall, the Eu 154 and Sr-90 profiles were still very similar, which indicates that the transport of short-lived Sr-90 precursors is not a major effect. In some capsules, the qualitative Sr-90 behavior across the ring gaps was consistent with the model (using the available legacy Sr-90 transport parameters), but in other capsules the model was inconsistent with the measurements and seems to underestimate the amount of Sr-90 in the outer rings. The total ring Sr-90 inventories were estimated for all the rings that were subject to physical sampling. These results will be used to adjust the predicted particle and/or compact releases used in the AGR-3/4 fission product transport model. Given the different irradiation temperatures among the capsules and the rings, it was not possible to discern fundamental differences in the transport of isotopes within the different carbon materials, i.e., graphitic matrix, IG-110, or PCEA. It may be possible to do this in the course of determining transport from the concentration profiles in future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Advanced Graphite Creep Uncertainty Analysis

Radiation damage estimation is an important component of the post irradiation analysis of the Advanced Graphite Creep (AGC) experiment. It depends primarily on the fast fluence, which is determined using well established methods of spectral adjustment. These are based on best estimates from models such as Monte Carlo N-Particle (MCNP), input cross-sections, and measured activities from flux wires in the experiment. Each of these parameters can propagate uncertainties which will affect the uncertainty in the calculated dose levels for AGC, or any experiment irradiated within a reactor. While the methods of propagating uncertainty are well-established, the final uncertainty estimates they provide are only as good as the estimates of uncertainty in the inputs on which they are based. The purpose of this work is to outline some deficiencies in the ways these input uncertainties are presently estimated, and to outline a methodology by which they can be improved. The fast fluence and radiation damage received by graphite specimens irradiated in the Advanced Graphite Creep (AGC) experiments is presently estimated using spectral adjustment methods that are based on both flux wire activity measurements, and MCNP model predictions. This work describes an ongoing effort to quantify and propagate uncertainties in inputs to the spectral adjustment process, and thereby quantify the resultant error in radiation damage (dpa) estimates. The effort is multi-faceted, and we consider the impacts of both the set of flux wires selected, and the counting process. An expanded set of flux wires is identified that provides a more comprehensive data set on the fast spectrum. To address the counting process itself, a series of round-robin measurements in several reactor metrology laboratories across the Department of Energy (DOE) complex and nuclear industry are being undertaken to refine the American Society for Testing and Materials (ASTM) standards for flux wire measurements. To address the contribution of uncertainty in the MCNP model predictions, an uncertainty quantification (UQ) tool has been developed that statistically samples the model input parameters, runs a series of cases, and assimilates the results to provide an overall uncertainty. The impact of the MCNP UQ tool results is demonstrated by re-analyzing previous AGC flux wire and irradiation data. While the expanded flux wire set obviously cannot be added to these experiments retroactively, plans for future graphite irradiations are outlined.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Influence of pre-existing defects on thermal transport in nuclear graphite

Nuclear graphite is a critical material in high-temperature nuclear reactors due to its superior thermal and mechanical properties. The manufacturing process leaves multi-scale ‘pre-existing’ defects that can affect thermal transport characteristics. Because these defects are remnant of graphitization temperature, they cannot be thermally annealed. This study employs a non-thermal electron wind force (EWF) annealing technique to avoid this obstacle. 2 min of EWF treatment of the as-received graphite IG-110 at temperatures below 100 °C led up to 67% increase in thermal diffusivity and ~ 35% decrease in electrical resistivity in average. Differential scanning calorimetry also showed similar outcome for specific heat. X-ray diffraction characterization was performed by fitting a bi-modal crystallite size distribution model to reveal the enhancement in crystallinity after the EWF treatment. The findings emphasize the potential of EWF annealing for optimizing thermal performance in nuclear graphite and its implications for reactor efficiency and safety.

Annealing↗
DOE OSTI2021

As-Run Thermal Analysis for the AGC-4 Experiment Irradiated in the ATR

The Advanced Graphite Capsule (AGC) irradiation experiment will provide irradiation creep rate data for the new graphite proposed for the Next Generation Nuclear Plant (NGNP) program. The fourth experiment in the series (AGC-4) was designed to irradiate various types of graphite specimens at a temperature of 900 ºC and targeted displacements per atom (DPA) of 6. This experiment has been irradiated in the east flux trap of the Advanced Test Reactor (ATR) during the cycles of 157D, 158A, 162A, 162B, 164A, 164B, 166A, and 166B. Temperatures were monitored using twelve thermocouples (TC) located at various elevations in the reactor core, and variable helium-argon gas mixtures were used for gas gap temperature control of the specimens. The purpose of this Engineering Calculation and Analysis Report (ECAR) is to calculate the specimen temperature after the model is calibrated by the measured TC data with the as-run heating rates of the components, DPA of the graphite, and the gas mixture compositions during the experiment. As-run specimen mean temperature and the tolerance will be obtained.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Understanding of Ag Nanocatalysts for Electrocatalytic CO2 Conversion: Effects of Particle Size and Carbon Support

In this talk, we combined ultrahigh vacuum (UHV) surface science techniques, electrochemical measurements, and computational modeling to investigate Ag based electrocatalysts for CO2 reduction reaction (CO2RR). Our goal is to understand the critical characteristics governing the activity and selectivity of Ag electrocatalysts. Ag electrocatalysts were grown on highly oriented pyrolytic graphite (HOPG) in the UHV chamber, characterized with X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM), and then tested in a custom-built gastight H-cell. Supported by computational modeling based on density functional theory (DFT) calculations and microkinetic modeling (MKM), our studies revealed a strong size-dependent electrocatalytic CO2-to-CO conversion of the Ag nanoparticle electrocatalysts with average particle diameter between 2 to 6 nm. Smaller diameter (< 3 nm) particles favored H2 evolution reaction (HER) due to a high population of Ag edge sites, whereas larger diameter particles favored CO2RR as the population of Ag(100) surface sites grew. We further discovered that electronic interactions between small diameter Ag particles and highly defective carbon supports could break the size-dependent CO2RR reactivity, resulting in highly selective (CO Faradaic Efficiency > 90%) and active Ag nanoparticle electrocatalysts with sizes < 2 nm diameter. This knowledge is key to understand electrocatalysts performance and to ultimately guide electrocatalyst design

Ag nanoparticles↗
DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part I. On Through-Plane Heterogeneity, Impact of Mesh Representation, and Differences between Macro- and Microscale Models

Li-ion battery performance and degradation are strongly correlated with the electrode microstructures and can be modeled at different scales, each with their own limitations. Herein, we compare predictions achieved with a macro- and a micro-scale model, that is, respectively, neglecting or considering the microstructural heterogeneity of the composite electrodes, on virtual numerically generated and real microstructures. While both models are in relative agreement at the low charge rates, differences arise for fast charging scenarios and especially for the real, highly heterogenous, microstructures. The microscale model predicts that electrolyte concentration saturation and depletion, respectively, at the back of the cathode and of the anode are exacerbated, and that lithium plating occurs earlier for real microstructures. The present work also indicates that the mesh representation significantly impacts the microscale model predictions, and consequently that microscale models should add surface area as a parameter to consider explicitly surface roughness. This article is the first of a series, with subsequent entries further investigating in-plane heterogeneities, lithium plating, and the impact of microstructure representativity on model predictions.

25 ENERGY STORAGE↗
DOE OSTI2022

Effect of Stress on Irradiation Responses of Highly Oriented Pyrolytic Graphite

The effect of stress on irradiation responses of highly oriented pyrolytic graphite (HOPG) was studied by combing molecular dynamics (MD) simulation, proton irradiation, and Raman characterization. MD simulations of carbon knock-on at energies < 60 eV were used to obtain average threshold displacement energies (E¯d) as a function of strain ranging from 0 to 10%. Simulations at a higher irradiation energy of 2–5 keV were used to study the effect of strain on damage cascade evolution. With increasing tensile strain, E¯d was reduced from 35 eV at 0% strain to 31 eV at 10% strain. The strain-reduced E¯d led to a higher damage peak and more surviving defects (up to 1 ps). Furthermore, high strains induced local cleavage around the cavities, as one additional mechanism of damage enhancement. Experimentally, HOPG film was folded, and the folded region with the maximum tensile stress was irradiated by a 2 MeV proton beam. Raman characterization showed significantly enhanced D to G modes in comparison to the stress-free irradiation. Based on the strain dependence of E¯d and the Kinchin–Pease model, a formula for displacement estimation under different tensile strains is proposed. The stress effects need to be considered in graphite applications in a reactor’s harsh environment where both neutron damage and stress are present.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Genetic algorithm optimization of nuclear criticality experiment for reduction of intermediate-energy 239 Pu nuclear data uncertainties

Nuclear criticality experiments are conducted to investigate specific nuclear data important for safe handling and storage of fissile materials, reactor design and operation, and the validation of radiation transport codes. Incorrect or uncertain nuclear data can prohibitively impact operational safety limits, reactor licensing, and predictive simulation capability; therefore, integral measurements from criticality experiments are necessary and should be performed frequently. To maximize the impact of the integral measurements, it is important to consider experiment geometry, material selection, and component dimensions. When taking these considerations into account, the experiment design process becomes iterative and very time intensive. This work utilizes a genetic algorithm to efficiently explore potential nuclear criticality experiment designs for the Laboratory Directed Research & Development project PARADIGM (PARallel Approach of Differential and InteGral Measurements) at Los Alamos National Laboratory. In this paper, the building blocks of the genetic algorithm are discussed in detail, the genetic algorithm methodology is verified, and the genetic algorithm is used to produce three candidate experiment models for the final PARADIGM design. The three candidate models produced by the genetic algorithm consist of copper-reflected assemblies containing 14 repeating units of alumina, graphite, boron, and plutonium plates. Furthermore, in addition to the optimization results, final design considerations are also discussed for designs with a height and/or weight very close to or slightly above assembly machine operational limits.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Electrochemical Modeling and Experimental Verification of Lithiation Gradients in Oxide Cathodes of Lithium-Ion Cells

Lithiated nickel-cobalt-manganese oxides, such as NCM523, are used in the positive electrode (cathode) of Li-ion cells. Using operando X-ray diffraction profilometry, lithiation gradients in the cathode matrix can be observed and quantified by expansion into Legendre polynomials with time-dependent weights. These weights (referred to as gradients) increase in magnitude when electric current flows through the cell, decrease during potentiostatic hold and finally relax to zero when the current is interrupted during open circuit rest. Both physics-based electrochemical models and operando X-ray experiments suggest that the time constants for gradient growth and abatement are primarily determined by ionic diffusion in the oxide particles, which in turn depends on their lithium content. In contrast, the magnitude of gradients depends mainly on the applied current. The X-ray profilometry provides a way of directly probing the formation and disappearance of Li gradients across the cathode during fast cycling, which can help to diagnose the effects of material degradation in the cells.

25 ENERGY STORAGE↗
DOE OSTI2026

SAM Code Enhancements for Fission Product Tracking of Noble Gases and Metals in MSRs

This report documents fiscal year 2026 enhancements to the System Analysis Module (SAM) for modeling fission product transport in liquid-fueled molten salt reactors (MSRs). The work advances three principal areas: noble gas transport, noble metal deposition, and user interface improvements. The noble gas transport capability integrates drift-flux gas transport, Henry’s law two-film interphase mass transfer with pressure-based nucleation suppression, Knudsen-regime pore diffusion into porous graphite with a conjugate salt-graphite interface constraint, built-in material properties, five Sherwood-number mass transfer correlations including three derived from high-fidelity NekRS simulations, and xenon-135 reactivity feedback through SAM’s point-kinetics model. This work also presents a comprehensive verification test suite, including new analytically verified cases for pressure-dependent onset of interphase gas transfer in a stagnant vertical pipe, a postulated FLiBe-graphite Xe extraction permeator, a gravity riser with a fission-product source, and a descending pipe with gas redissolution driven by hydrostatic pressure. A machine learning framework for bubble rise velocity prediction in molten salt systems is developed and benchmarked on molten-salt and diverse aqueous bubble datasets. The best-performing fine-tuned transfer-learning networks achieve an 82% reduction in RMSE relative to the Clift correlation, and is implemented directly in SAM. The noble metal transport capability is developed, including a liquid-wall deposition model and a gas-surface flotation mechanism that transfers insoluble particles entrained by sparging gas to wetted structures. Verification tests and demonstration cases cover the surface deposition, flotation efflux, and flotation shedding. Finally, a new [SpeciesTransport] input structure replaces positional global vectors with selfcontained, order-independent, named species blocks, simplifies the specification of multiphase species and decay chains, and remains fully compatible with existing SAM input files. Together, these developments improve the physical fidelity, verification basis, and usability of SAM for system-level analyses of fissionproduct behavior in MSRs.

Mui, Travis (ORCID:0000000303736470)↗
DOE OSTI2023

Informing air–carbon ablation modeling with theoretical calculations of atomic oxygen and nitrogen interacting with carbon surfaces

To understand the gas–surface chemistry above the thermal protection system of a hypersonic vehicle, it is necessary to map out the kinetics of key elementary reaction steps. In this work, extensive periodic density functional theory (DFT) calculations are performed to elucidate the interaction of atomic oxygen and nitrogen with both the basal plane and edge sites of highly oriented pyrolytic graphite (HOPG). Reaction energies and barriers are determined for adsorption, desorption, diffusion, recombination, and several reactions. These DFT results are compared with the most recent finite-rate model for air–carbon ablation. Our DFT results corroborated some of the parameters used in the model but suggest that further refinement may be necessary for others. The calculations reported here will help to establish a predictive kinetic model for the complex reaction network present under hypersonic flight conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nano-engineering the material structure of preferentially oriented nano-graphitic carbon for making high-performance electrochemical micro-sensors

Direct synthesis of thin-film carbon nanomaterials on oxide-coated silicon substrates provides a viable pathway for building a dense array of miniaturized (micron-scale) electrochemical sensors with high performance. However, material synthesis generally involves many parameters, making material engineering based on trial and error highly inefficient. Here, we report a two-pronged strategy for producing engineered thin-film carbon nanomaterials that have a nano-graphitic structure. First, we introduce a variant of the metal-induced graphitization technique that generates micron-scale islands of nano-graphitic carbon materials directly on oxide-coated silicon substrates. A novel feature of our material synthesis is that, through substrate engineering, the orientation of graphitic planes within the film aligns preferentially with the silicon substrate. This feature allows us to use the Raman spectroscopy for quantifying structural properties of the sensor surface, where the electrochemical processes occur. Second, we find phenomenological models for predicting the amplitudes of the redox current and the sensor capacitance from the material structure, quantified by Raman. Our results indicate that the key to achieving high-performance micro-sensors from nano-graphitic carbon is to increase both the density of point defects and the size of the graphitic crystallites. Our study offers a viable strategy for building planar electrochemical micro-sensors with high-performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Computational investigation of incident ion angles and material erosion at rough graphite and silicon carbide divertor surfaces

We present a computational investigation of the dependence of material erosion on the incident ion angle at rough graphite and silicon carbide divertor surfaces. Ion angle distributions (IADs) for D plasmas at NSTX-U and DIII-D divertors were calculated by an equation-of-motion model that traces the ion trajectories in the sheath. Then, the effective sputtering yields and ion shadowed area fractions were calculated by a Monte Carlo micro-patterning and roughness code that applied the calculated IADs to surface topographic data that were obtained from optical confocal microscopy of rough graphite and SiC divertor surfaces from NSTX-U and DIII-D experiments. The calculations found that the effective sputtering yields, the sputtering pattern, and the shadowed area are determined by the detailed surface topology rather than the root mean square roughness R RMS , which represents deviations from a flat surface. The suppression of the effective sputtering yields for rough surfaces compared to the yield for a smooth surface was accounted for by the change of the mean local incident ion angle (LIIA) (θ'). The mean surface inclination angle distribution (SIAD) (δ) was found to be a useful parameter to estimate the LIIA from the calculated IADs. We report global empirical formulas for the mean LIIA and fraction of the area shadowed from the main ions for D plasmas for rough surfaces with B-field incident angles α = 85°–89° as a function of the mean SIAD (δ). We propose the use of the mean LIIA (θ') to estimate the sputtering yield for rough surfaces from the angular dependence of the sputtering yield.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Molecular simulation using transfer-learned potentials for the disordered nanoscale structure of nitrogen-doped nanoporous carbons

Machine learning (ML)-based molecular dynamics (MD) simulations of the formation of a class of N-doped nanoporous carbons are performed to assess their disordered partially graphitized nanoscale structure. The study is motivated by the effectiveness of so-called nitrogen assembly carbons (NACs) for catalysis applications. Benchmark simulations for pure-C disordered graphitic systems reveal the importance of reliably capturing the vdW component of the potentials in order to accurately describe the tendency for layering of disordered graphene-like sheets. In our modeling, this is achieved by a transfer learning strategy incorporating features of the energetics from the optB88-vdW DFT functional into potentials initially trained with a less expensive functional, thereby providing a superior description of the pure-C systems. Generation from MD simulations of realistic partially graphitized structures is significantly more challenging for N-doped versus for pure C systems. However, such structures are achieved by a tailored MD simulation protocol mimicking the experimental synthesis process and in particular incorporating an annealing and subsequent quenching stages. Simulated PXRD patterns effectively reproduce the features of experimental observations for NACs, including the appearance of a prominent but broad (002) peak at around 25, and the development of another weaker feature associated with in-layer ordering of mixed C-N graphene-like sheets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modeling Interface Debonding in Coated Fuel Particles with BISON

Here we introduce a meshed debonding model intended for use with tristructural isotropic (TRISO) fuel particles. The ability to better examine the potential effects of interface debonding between the coating layers will enable a host of investigations of the stress state when complex loading and interactions between coated fuel particles are taking place. In this work, the debonding model is discussed in detail. Then, simulations are presented to show the capabilities and limitations of the model. First, a traditional high-temperature gas reactor TRISO particle is considered. Then, a TRISO particle in a graphitic matrix is analyzed, followed by a TRISO particle in a silicon carbide matrix.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗