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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
DOE OSTI2025

CO 2 in Ionene–Ionic Liquid Composite Membranes

Abstract Ionene – ionic liquid (IL) composites are promising materials for CO 2 separation, yet a molecular‐level understanding of their structure and its impact on CO 2 speciation, solubility, rotation, and diffusivity remains unclear. Herein, using multimodal nuclear magnetic resonance (NMR), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), atomic force microscopy (AFM), and molecular dynamics (MD) simulations, we reveal that the composites contain IL‐rich domains extending across hundreds of nanometres within the ionene matrix, and these bicontinuous domains span the entire membrane depth. CO 2 also absorbs into the ionene matrix, with the distribution between two CO 2 species varying with temperature and time. The rotational correlation times of these two species are on the timescale of 0.1 and 1 ns, respectively. As IL content increases, the ionic domains expand, resulting in higher CO 2 solubility due to enhanced molecular dynamics and increased free volume in both ionene backbones and IL‐rich regions. Although CO 2 diffusion in the membranes is an order of magnitude slower than in bulk IL, the activation energy for CO 2 diffusion remains comparable. Ionene‐IL composites represent a promising platform for designing CO 2 separation membranes, offering enhanced CO 2 diffusion and selectivity through IL‐rich domains, and increased CO 2 solubility and mechanical integrity from the ionene matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

The Effect of Stochastically Varying Creep Parameters on Residual Stresses in Ceramic Matrix Composites

Constituent properties, along with volume fraction, have a first order effect on the microscale fields within a composite material and influence the macroscopic response. Therefore, there is a need to assess the significance of stochastic variation in the constituent properties of composites at the higher scales. The effect of variability in the parameters controlling the time-dependent behavior, in a unidirectional SCS-6 SiC fiber-reinforced RBSN matrix composite lamina, on the residual stresses induced during processing is investigated numerically. The generalized method of cells micromechanics theory is utilized to model the ceramic matrix composite lamina using a repeating unit cell. The primary creep phases of the constituents are approximated using a Norton-Bailey, steady state, power law creep model. The effect of residual stresses on the proportional limit stress and strain to failure of the composite is demonstrated. Monte Carlo simulations were conducted using a normal distribution for the power law parameters and the resulting residual stress distributions were predicted.

processing↗
DOE OSTI2019

Characterization of Hanford LAW Phase 3 Glasses

This report provides analyses of glass compositions, wash solution compositions, and Product Consistency Test (PCT) leachate compositions for a series of simulated low-activity waste (LAW) glasses fabricated at the Pacific Northwest National Laboratory (PNNL). These data will be used in the development of improved property/composition models for LAW glass at Hanford. Chemical analyses were performed on a representative sample of each of the quenched and sulfur saturated glasses to allow for comparisons with the targeted compositions. For some of the quenched glasses, measured concentrations of Cr 2 O 3 , K 2 O, Na 2 O, P 2 O 5 , and ZrO 2 were below the targeted values. For some of the sulfur saturated glasses, the measured concentrations of Al 2 O 3 , Cl - , Cr 2 O 3 , F - , K 2 O, Na 2 O, P 2 O 5 , V 2 O 5 , and ZrO 2 were generally low relative to the targeted values. A comparison of the measured compositions of the quenched and sulfur saturated versions of the study glasses showed that the measured concentrations of Al 2 O 3 , Cl - , and F - were lower for most of the sulfur saturated glasses. The measured Cr 2 O 3 and K 2 O concentrations were markedly lower for the sulfur saturated versions of the glasses as compared to the quenched versions, which may indicate that these elements partitioned to the soluble sulfur salts. A set of modified glasses was received from PNNL later in this study. Chemical analysis showed that these glasses generally met their targeted compositions with the exception of Cr 2 O 3 concentrations, which were considerably higher than the targeted values. The measured SO 3 concentrations were higher for most of the sulfur saturated glasses relative to those of the quenched versions, as expected. Chemical analysis of the wash solutions that resulted from preparation of the sulfur saturated melts identified Cr, K, Na, P, S, and V as the major elements in solution. With the exception of sulfur, this may explain why the measured concentrations of these components in the study glasses were generally below the targeted values. PNNL performed PCTs on quenched and canister centerline cooled (CCC) versions of the study glasses, as well as the modified glasses. The leachates were sent to SRNL for chemical analysis. Minor scatter in the measured values among the triplicate samples for each glass was noted, with significant differences among the triplicate values noted for four of the CCC glasses. Normalized concentration values for some of the study glasses were greater than the 100 g/L maximum (total dissolution), which may indicate an error in the test. It is recommended that PNNL review their performance of the PCTs to determine the cause of these potential outliers and errors.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Characterization of Hanford LAW Phase 3 Glasses

This report provides analyses of glass compositions, wash solution compositions, and Product Consistency Test (PCT) leachate compositions for a series of simulated low-activity waste (LAW) glasses fabricated at the Pacific Northwest National Laboratory (PNNL). These data will be used in the development of improved property/composition models for LAW glass at Hanford. Chemical analyses were performed on a representative sample of each of the quenched and sulfur saturated glasses to allow for comparisons with the targeted compositions. For some of the quenched glasses, measured concentrations of Cr 2 O 3 , K 2 O, Na 2 O, P 2 O 5 , and ZrO 2 were below the targeted values. For some of the sulfur saturated glasses, the measured concentrations of Al 2 O 3 , Cl - , Cr 2 O 3 , F - , K 2 O, Na 2 O, P 2 O 5 , V 2 O 5 , and ZrO 2 were generally low relative to the targeted values. A comparison of the measured compositions of the quenched and sulfur saturated versions of the study glasses showed that the measured concentrations of Al 2 O 3 , Cl - , and F - were lower for most of the sulfur saturated glasses. The measured Cr 2 O 3 and K 2 O concentrations were markedly lower for the sulfur saturated versions of the glasses as compared to the quenched versions, which may indicate that these elements partitioned to the soluble sulfur salts. A set of modified glasses was received from PNNL later in this study. Chemical analysis showed that these glasses generally met their targeted compositions. The measured SO 3 concentrations were higher for most of the sulfur saturated glasses relative to those of the quenched versions, as expected. Chemical analysis of the wash solutions that resulted from preparation of the sulfur saturated melts identified Cr, K, Na, P, S, and V as the major elements in solution. With the exception of sulfur, this may explain why the measured concentrations of these components in the study glasses were generally below the targeted values. PNNL performed PCTs on quenched and canister centerline cooled (CCC) versions of the study glasses, as well as the modified glasses. The leachates were sent to SRNL for chemical analysis. Minor scatter in the measured values among the triplicate samples for each glass was noted, with significant differences among the triplicate values noted for four of the CCC glasses. Normalized concentration values for some of the study glasses were greater than the 100 g/L maximum (total dissolution), which may indicate an error in the test. It is recommended that PNNL review the performance of the PCTs to determine the cause of these potential outliers and errors. Revision 1 of this report: Corrects an issue with high chromium measurements for the Mod glass compositions and the second set of PCT leachates, Adds data for the Mod glass wash solutions that were unintentionally omitted, Corrects an issue with rounding of the targeted Al 2 O 3 concentrations in the study glasses

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Characterization of Hanford LAW Phase 3 Glasses

This report provides analyses of glass compositions, wash solution compositions, and Product Consistency Test (PCT) leachate compositions for a series of simulated low-activity waste (LAW) glasses fabricated at the Pacific Northwest National Laboratory (PNNL). These data will be used in the development of improved property/composition models for LAW glass at Hanford. Chemical analyses were performed on a representative sample of each of the quenched and sulfur saturated glasses to allow for comparisons with the targeted compositions. For some of the quenched glasses, measured concentrations of Cr₂O₃, K₂O, Na₂O, P₂O₅, and ZrO₂ were below the targeted values. For some of the sulfur saturated glasses, the measured concentrations of Al₂O₃, Cl⁻, Cr₂O₃, F⁻, K₂O, Na₂O, P₂O₅, V₂O₅, and ZrO₂ were generally low relative to the targeted values. A comparison of the measured compositions of the quenched and sulfur saturated versions of the study glasses showed that the measured concentrations of Al₂O₃, Cl⁻, and F⁻ were lower for most of the sulfur saturated glasses. The measured Cr₂O₃ and K₂O concentrations were markedly lower for the sulfur saturated versions of the glasses as compared to the quenched versions, which may indicate that these elements partitioned to the soluble sulfur salts. A set of modified glasses was received from PNNL later in this study. Chemical analysis showed that these glasses generally met their targeted compositions. The measured SO₃ concentrations were higher for most of the sulfur saturated glasses relative to those of the quenched versions, as expected. Chemical analysis of the wash solutions that resulted from preparation of the sulfur saturated melts identified Cr, K, Na, P, S, and V as the major elements in solution. With the exception of sulfur, this may explain why the measured concentrations of these components in the study glasses were generally below the targeted values. PNNL performed PCTs on quenched and canister centerline cooled (CCC) versions of the study glasses, as well as the modified glasses. The leachates were sent to SRNL for chemical analysis. Minor scatter in the measured values among the triplicate samples for each glass was noted. Several of the study glasses, both quenched and CCC, have NCi values that are greater than the immobilized LAW constraint of 4 g/L for B, Na, and Si.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Effect of Framework Composition and NH 3 on the Diffusion of Cu + in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

Cu-exchanged zeolites rely on mobile solvated Cu + cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic insight but are too computationally expensive to explore large length and time scales or diverse compositions. We report a machine-learning interatomic potential that accurately reproduces ab initio results and effectively generalizes to allow multinanosecond simulations of large supercells and diverse chemical compositions. Biased and unbiased simulations of [Cu(NH 3 ) 2 ] + mobility show that aluminum pairing in eight-membered rings accelerates local hopping and demonstrate that increased NH 3 concentration enhances long-range diffusion. The probability of finding two [Cu(NH 3 ) 2 ] + complexes in the same cage, which is key for SCR-NOx reaction, increases with Cu content and Al content but does not correlate with the long-range mobility of Cu + . Supporting experimental evidence was obtained from reactivity tests of Cu-CHA catalysts with a controlled chemical composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Characterization of scatter in digital mammography from use of Monte Carlo simulations and comparison to physical measurements

Purpose: Monte Carlo simulations were performed with the goal of verifying previously published physical measurements characterizing scatter as a function of apparent thickness. A secondary goal was to provide a way of determining what effect tissue glandularity might have on the scatter characteristics of breast tissue. The overall reason for characterizing mammography scatter in this research is the application of these data to an image processing-based scatter-correction program. Methods: MCNPX was used to simulate scatter from an infinitesimal pencil beam using typical mammography geometries and techniques. The spreading of the pencil beam was characterized by two parameters: mean radial extent (MRE) and scatter fraction (SF). The SF and MRE were found as functions of target, filter, tube potential, phantom thickness, and the presence or absence of a grid. The SF was determined by separating scatter and primary by the angle of incidence on the detector, then finding the ratio of the measured scatter to the total number of detected events. The accuracy of the MRE was determined by placing ring-shaped tallies around the impulse and fitting those data to the point-spread function (PSF) equation using the value for MRE derived from the physical measurements. The goodness-of-fit was determined for each data set as a means of assessing the accuracy of the physical MRE data. The effect of breast glandularity on the SF, MRE, and apparent tissue thickness was also considered for a limited number of techniques. Results: The agreement between the physical measurements and the results of the Monte Carlo simulations was assessed. With a grid, the SFs ranged from 0.065 to 0.089, with absolute differences between the measured and simulated SFs averaging 0.02. Without a grid, the range was 0.28–0.51, with absolute differences averaging −0.01. The goodness-of-fit values comparing the Monte Carlo data to the PSF from the physical measurements ranged from 0.96 to 1.00 with a grid and 0.65 to 0.86 without a grid. Analysis of the data suggested that the nongrid data could be better described by a biexponential function than the single exponential used here. The simulations assessing the effect of breast composition on SF and MRE showed only a slight impact on these quantities. When compared to a mix of 50% glandular/50% adipose tissue, the impact of substituting adipose or glandular breast compositions on the apparent thickness of the tissue was about 5%. Conclusions: The findings show agreement between the physical measurements published previously and the Monte Carlo simulations presented here; the resulting data can therefore be used more confidently for an application such as image processing-based scatter correction. The findings also suggest that breast composition does not have a major impact on the scatter characteristics of breast tissue. Application of the scatter data to the development of a scatter-correction software program can be simplified by ignoring the variations in density among breast tissues.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Heat release surrogates for NH 3 /H 2 /N 2 –air premixed flames

The present study investigates the performance of NH, NH 2 , O-atom, and H-atom as heat release rate (HRR) surrogates for NH 3 /H 2 /N 2 –air premixed flame through simulations. The simulations are conducted across different pressures, reactant inlet temperatures, fuel blend compositions, and equivalence ratios. Cantera is used to simulate one-dimensional (1D) freely propagating flames to investigate the spatial correlations of the species with the HRR. PeleLMeX, a low-Mach direct numerical simulation (DNS) code with Adaptive Mesh Refinement (AMR), is used to simulate two-dimensional (2D) flame-vortex interactions to investigate the temporal correlations including stretch effects. Three different mechanisms (Jiang et al. 2020; Glarborg et al. 2018; Okafor et al. 2018) were considered in the 1D flame simulations, whereas only the Jiang mechanism was considered in the flame-vortex simulations. The HRR surrogate performance for the 2D flames is evaluated at two different locations: (1) the centerline and (2) the flame cusp. The cusp is defined as the region in the flame front with the greatest curvature and the centerline encounters the highest tangential strain rate. The 1D flame results suggest that, although there is not uniformly good spatial correlation for HRR across all flame conditions, NH is the best overall as a HRR surrogate for laminar flames. The 2D flame results, however, suggest that O-atom and H-atom have satisfactory temporal correlations at different conditions—the former for rich flames, the latter for high-pressure flames. Furthermore, these simulations provide guidance to experimental measurements of surrogate HRR markers in unsteady multi-dimensional flames using laser diagnostics to detect species such as NH, O-atom, and H-atom.

Ammonia↗
NASA NTRS1991

Probabilistic micromechanics and macromechanics of polymer matrix composites

A probabilistic evaluation of an eight ply graphite-epoxy quasi-isotropic laminate was completed using the Integrated Composite Analyzer (ICAN) in conjunction with Monte Carlo simulation and Fast Probability Integration (FPI) techniques. Probabilistic input included fiber and matrix properties, fiber misalignment, fiber volume ratio, void volume ratio, ply thickness and ply layup angle. Cumulative distribution functions (CDFs) for select laminate properties are given. To reduce the number of simulations, a Fast Probability Integration (FPI) technique was used to generate CDFs for the select properties in the absence of fiber misalignment. These CDFs were compared to a second Monte Carlo simulation done without fiber misalignment effects. It was found that FPI requires fewer simulations to obtain the cumulative distribution functions as opposed to Monte Carlo simulation techniques. Furthermore, FPI provides valuable information regarding the sensitivities of composite properties to the constituent properties, fiber volume ratio and void volume ratio.

Mase, G. T.↗
NASA NTRS1991

Probabilistic micromechanics and macromechanics of polymer matrix composites

A probabilistic evaluation of an eight ply graphite-epoxy quasi-isotropic laminate was completed using the Integrated Composite Analyzer (ICAN) in conjunction with Monte Carlo simulation and Fast Probability Integration (FPI) techniques. Probabilistic input included fiber and matrix properties, fiber misalignment, fiber volume ratio, void volume ratio, ply thickness and ply layup angle. Cumulative distribution functions (CDFs) for select laminate properties are given. To reduce the number of simulations, a Fast Probability Integration (FPI) technique was used to generate CDFs for the select properties in the absence of fiber misalignment. These CDFs were compared to a second Monte Carlo simulation done without fiber misalignment effects. It was found that FPI requires fewer simulations to obtain the cumulative distribution functions as opposed to Monte Carlo simulation techniques. Furthermore, FPI provides valuable information regarding the sensitivities of composite properties to the constituent properties, fiber volume ratio and void volume ratio.

Mase, G. T.↗
DOE OSTI2025

Simplifying the creation of thermal decomposition mechanisms for designing mixed fibre composites

Among the most challenging aspects of simulating thermal decomposition of fibre reinforced polymers is the determination of appropriate reaction parameters. Thermogravimetric analysis is typically used to generate decomposition data, to which the reaction parameters are then fit. When designing mixed fibre materials (e.g. combinations of glass and carbon fibres), the number of TGA experiments needed to explore the entire design space may be intractable. Here, we demonstrate the creation of two candidate proxy mixed fibre mechanisms and compare them to a mechanism created by fitting parameters from TGA on the mixed fibre composite. These mechanisms are then demonstrated in a 2D axisymmetric numerical decomposition, heat transfer, and porous flow model. We find a maximum 11% uncertainty in mass and 4% in temperature difference when using a proxy mechanism.

Scott, Sarah N. [Sandia National Lab. (SNL-CA), Li↗
NASA NTRS2024

Modeling Dynamic Crush Behavior of Carbon Fiber Reinforced Polymer Composite Structures Using MAT213

Modeling crushing of carbon fiber reinforced polymer (CFRP) composites is challenging, and current simulation methodologies involve tuning of non-physical parameters. MAT213, a next-generation material model, has advanced functionality to better simulate dynamic impact loading. The objective of the present investigation is to evaluate the potential for using MAT213 to simulate dynamic crushing of CFRPs. Two sets of simulations were performed: one for calibration based on a set of coupon-level experiments and another for prediction of the response of structural elements. Simulations involving dynamic crushing of flat specimens were iteratively run to calibrate model parameters. The calibration demonstrated that MAT213 could produce a simulated force-displacement response within experimental scatter. The simulated failure morphology was also comparable to the experiments. After successful calibration, predictive simulations of dynamic crushing of C-channel shaped specimens were completed using a simulated crash sled test rig and two pairs of impactor mass/velocity conditions. The simulated force-displacement curve in the crash sled simulations for the lower-velocity condition fell within the experimental scatter, but the stable crush force was underpredicted by 27% in the higher-velocity simulations. Better correlation in the lower-velocity test condition likely results from the calibration condition being a similar velocity to the lower-velocity crash sled condition.

Dynamic Crush↗
DOE OSTI2018

The Development of the Corrosion Control Limits for Direct Feed Low-Activity Waste Melter-Off Gas Returns to Hanford Tank Farms - 18196

The Savannah River National Laboratory has been developing a corrosion model to facilitate implementation of Hanford's Direct Feed Low Waste (DFLAW) flowsheet. Laboratory testing and statistical analysis have been used to determine the necessary corrosion controls for returning effluent from the Hanford Waste Treatment and Immobilization Plant's Low Activity Waste Vitrification melter off-gas treatment system to the tank farms. The stream compositions are projected to contain components at relative concentrations that are significantly more corrosive toward carbon steel, specifically halide and sulfate anions, than the current waste compositions in the tank farms. Administrative programs are in place to mitigate potential corrosion mechanisms and thereby maintain the structural and leak integrity functions of these waste tanks throughout their intended service life. Waste chemistry and temperature control are the means by which corrosion degradation of the waste tanks is minimized. The current administrative specification for chemical composition and temperature for the underground carbon steel waste tanks is not designed to control the higher halide or sulfate composition. The content of the DFLAW waste streams will be diverse and depend on several factors, such as the melter feed composition and melter idle time. Other factors, such as effluent management of the off gas water collections, will impact the variability of the return streams even more. The work performed by the Savannah River National Laboratory has confirmed that the halide ions are the most aggressive species in the return stream compositions projected using a flowsheet simulation, and nitrite is the most effective inhibitor at pH 10 and 40 deg. C. This test program has employed statistically designed test matrices to determine the dependent variables and the interaction terms between the variables that are significant for the corrosion model and definition of the corrosion control specifications. The first phase of testing focused on identifying aggressive species in off-gas condensate return compositions that present a propensity for localized corrosion attack, namely pitting corrosion. The second phase of testing focused on developing a corrosion model from the interaction terms that will predict the susceptibility of pitting in the double shell tank system based on waste composition and the required amount of corrosion inhibitor. The data collected from this testing program in conjunction with other testing programs, both at the Savannah River Site and the Hanford Site, along with operations knowledge, has determined the chemistry ranges and chemical species requirements for corrosion control in the Hanford double-shell tank system for the effluents generated in the Hanford Waste Treatment and Immobilization Plant's Low Activity Waste facility during the DFLAW phase of operations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2013

Jovian Plasmas Torus Interaction with Europa. Plasma Wake Structure and Effect of Inductive Magnetic Field: 3D Hybrid Kinetic Simulation

The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa moon-magnetosphere system with respect to a variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo Orbiter mission, and for planning flyby and orbital measurements (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy et al., 2007; Shematovich et al., 2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyroradius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions). Photoionization, electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider the models with Oþ þ and Sþ þ background plasma, and various betas for background ions and electrons, and pickup electrons. The majority of O2 atmosphere is thermal with an extended non-thermal population (Cassidy et al., 2007). In this paper, we discuss two tasks: (1) the plasma wake structure dependence on the parameters of the upstream plasma and Europa's atmosphere (model I, cases (a) and (b) with a homogeneous Jovian magnetosphere field, an inductive magnetic dipole and high oceanic shell conductivity); and (2) estimation of the possible effect of an induced magnetic field arising from oceanic shell conductivity. This effect was estimated based on the difference between the observed and modeled magnetic fields (model II, case (c) with an inhomogeneous Jovian magnetosphere field, an inductive magnetic dipole and low oceanic shell conductivity).

Jovian magnetosphere↗
DOE OSTI2016

Development of SiC-based Cladding for Accident Tolerant Fuels

Fuels and core structures in current light water reactors (LWR's) are vulnerable to catastrophic failure in severe accidents. This vulnerability is attributed primarily to the rapid oxidation kinetics of zirconium alloys in a water vapor environment at very high temperatures. Alternative materials to zirconium alloys with reduced oxidation kinetics are sought to enable enhanced accident-tolerant fuels and cores. Among the candidate alternatives, silicon carbide (SiC) - based materials, in particular continuous SiC fiber-reinforced SiC matrix ceramic composites (SiC/SiC composites), are considered to offer outstanding safety benefits. The primary objective of this work is to provide with updated overviews of the concepts, development status, and future prospect for the SiC-based accident-tolerant fuel (ATF) claddings. A systematic technology evaluation program plan was developed and updated to review the technologies needed, to identify and analyze critical gaps, and to lay out a road-map toward establishing key technologies. The technology review and the gap analysis in this exercise were based on an early study and community workshops. Many of the technical gaps identified are related with the three key feasibility issues: hydrothermal corrosion, mechanical failure, and fuel compatibility. Additional performance issues including accident-tolerance features and fission product retention during the normal operation have also been identified. The program plan was designed to systematically address the key gap issues and is formulated in a work breakdown structure. Simultaneously, the plan is being established to set a technical program for advancing the technological readiness levels of concept non-specific essential technologies in three top-level categories of Design and Failure, Environmental Effects, and Off-normal Behavior. The execution of the program plan is in progress across the U.S. Department of Energy laboratories, industries, universities, and international collaborators. The critical issues for SiC composite-based fuel cladding concepts were found to be related to the performance in the normal operation. In particular, radiation-assisted hydrothermal corrosion and the gaseous fission product (FP) retention are identified to be the most critical issues. The primary ORNL concept pursues the use of dual-purpose coating on the SiC composite cladding wall to mitigate the corrosion and the gas permeation issues at the same time, whereas the alternative approaches such as the dense monolithic SiC protective layer combined with the water chemistry control may be feasible. Surface metallization through variations of physical vapor deposition and electroplating are being demonstrated. The FP gas retention is an issue associated with the cracking for the ceramic matrix composite cladding. To establish the probabilistic failure behavior, the relevant test methods were developed in ASTM Committee C28 on Advanced Ceramics. Toward the end-plugging technology development, various methods for joining SiC to SiC had been developed and tested for mechanical properties, irradiation effects, and environmental effects. Multiple methods including the pressureless transient eutectic SiC joining and CVD-based SiC joining were identified particularly promising. In addition, a multi-physics, three-dimensional finite element-based modeling is in progress toward an integrated simulation of the SiC composite-cladded fuel evolutions. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2010

Jovian Plasma Torus Interaction with Europa: 3D Hybrid Kinetic Simulation. First results

The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa-moon-magnetosphere system with respect to variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo orbiter mission, and for planning flyby and orbital measurements, (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy etal.,2007;Shematovichetal.,2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyro radius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions).Non-thermal distributions of upstream plasma will be addressed in future work. Photoionization,electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider two models for background plasma:(a) with O(++) ions; (b) with O(++) and S(++) ions. The majority of O2 atmosphere is thermal with an extended cold population (Cassidyetal.,2007). A few first simulations already include an induced magnetic dipole; however, several important effects of induced magnetic fields arising from oceanic shell conductivity will be addressed in later work.

Lipatov, A. S.↗
DOE OSTI2024

Molecular shifts in dissolved organic matter along a burn severity continuum for common land cover types in the Pacific Northwest, USA

Increasing wildfire severity is of growing concern in the western United States, with consequences for the production, composition, and mobilization of dissolved organic matter (DOM) from terrestrial to aquatic systems. Our current understanding of wildfire impacted DOM (often termed pyrogenic DOM) composition is largely built from temperature-based studies that can be difficult to extrapolate to field conditions, which are often defined by ‘burn severity’, or the post-wildfire impact observed at a site. Thus, burn severity can encapsulate a broader range of fire and environmental conditions not exclusive to temperature. Biogeochemical studies that describe DOM along burn severity continuums remain limited but are needed to better link DOM composition with field conditions post-fire. Here, in this study, we addressed this need with an experimental open air burn simulation that generated chars from vegetation representative of major land cover types in the western United States. The chars were leached to simulate DOM mobilization potential. The DOM composition was characterized by ultra-high resolution mass spectrometry (HR-MS) and UV/VIS absorbance and fluorescence. Our results indicated that the shifts of DOM production and composition along a burn-severity gradient depends on the land cover type that was burned, with the degree of change dependent on the composition of the starting parent vegetation material. Fluorescence signatures indicated a strong convergence across land cover types to more aromatic DOM with increasing severity, while HR-MS indicated an increase in the production of aromatic nitrogen containing DOM with increasing severity. Results from this study enhance our ability to describe DOM composition in a framework that can be more directly related with field and remote-sensing based metrics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Tuning the mechanical properties of nanoglass-metallic glass composites with brick and mortar designs

We use molecular dynamics simulations to characterize the tensile deformation and failure of metallic glass (MG)-nanoglass (NG) composites designed with a brick and mortar architecture consisting of a 3 nm-grain-size NG matrix and a MG second phase. Results show that the overall strength of the matrix is significantly improved by the second phase without sacrificing the large NG matrix ductility. The mechanical synergy of the two phases is optimized by arranging the MG bricks in a staggered way, which effectively delocalizes the plastic deformation, hindering the buildup of local stress hot spots and the generation of critical shear bands.

36 MATERIALS SCIENCE↗