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All sources NASA NTRS DOE OSTI

DOE OSTI2023

AMPX and ENDF/B-VIII.1 Thermal Scattering Library [Slides]

This presentation provides an enlightening discussion of AMPX and ENDF/B-VIII.1. The talk begins with general ENDF issues encountered. Then narrows down into Issues particular to thermal scattering library. Such as the need for clear communication of the intended use for the file and the question of “Which graphite should I use in model?”. The presentation then looks at TSL files with many Bragg peaks are driving a change in SCALE CE library format and transport codes. This lecture concludes with a look at usage of thermal kernels with sharp peaks with the issues encountered using ENDF/B-VIII.0 data and resolved.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

Electrical resistivity (4K to 2100K) of annealed vapor growth carbon fibers

Carbon fibers have been grown from methane gas, on iron seeded substrates at 1370 K, and subsequently annealed to a series of temperatures between 2800 K and 3475 K. The subsequent measurement of the electrical resistivity are reported as a function of temperature from 4 K to 2100 K. The two band model for the resistivity of graphite is well fit to the data, and results in physically reasonable parameters of the fits. The resistivity vs temperature results for two boron doped fibers are reported as well. The product of the resistivity times density for these fibers is lower than that product for any refractory metal, for temperatures above about 1000 K, suggesting the usefulness of these fibers as high temperature materials in space applications.

Ahmed, Akhter U.↗

DOE OSTI2021

ECAR-2322 As-Run Thermal Analysis Of The AGC-2 Experiment

The second Advanced Graphite Creep (AGC-2) experiment was designed to irradiate various types of graphite specimens at a temperature of 600°C. The specimens were irradiated in an instrumented leadout capsule experiment in the south flux trap of the ATR during cycles 149A, 1498, 1508, 151A, and 1518. Temperature was monitored using twelve thermocouples located at various elevations in the reactor core, and a helium-argon gas mixture was used for gas gap temperature control of the specimens. The purpose of this analysis is to calculate specimen temperature using measured data on reactor power and helium-argon gas flows, and as-run calculations of heating rates and displacement per atom (DPA) in graphite. The accuracy of the model is assessed by comparing measured and calculated thermocouple temperatures. Uncertainty in gas gaps may preclude an accurate temperature calculation. In these cases, adjustments are made to the thermal model in order to reconcile the measured and calculated thermocouple temperature and to ensure the accuracy of the calculated specimen temperature.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

ECAR-3386 AS-RUN THERMAL ANALYSIS OF THE AGC-3 EXPERIMENT

The third Advanced Graphite Creep (AGC-3) experiment was designed to irradiate various types of graphite specimens at a temperature of 900°C. The specimens were irradiated in an instrumented leadout capsule experiment in the east flux trap of the ATR during cycles 152B, 154B, 155A, and 155B. Temperature was monitored using twelve thermocouples located at various elevations in the reactor core, and a helium-argon gas mixture was used for gas gap temperature control of the specimens. The purpose of this analysis is to calculate specimen temperature using measured data on reactor power and helium-argon gas flows, and as-run calculations of heating rates and displacement per atom (DPA) in graphite. The accuracy of the model is assessed by comparing measured and calculated thermocouple temperatures. Uncertainty in gas gaps may preclude an accurate temperature calculation. In these cases, adjustments are made to the thermal model in order to reconcile the measured and calculated thermocouple temperature and to ensure the accuracy of the calculated specimen temperature.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1996

The Inventory of Interstellar Materials Available for the Formation of the Solar System

Dr. Derek Sears, the editor of the journal Meteoritics and Planetary Science, has established a policy of having each issue of the journal contain an invited review of an area that he deems to be of special cur-rent importance. Typically 20 to 25 pages of the beginning of the journal are devoted to each review. He has asked me to prepare such a review summarizing what we know about the composition and structure of interstellar materials. The attached paper is the result. This is a good time for such a review since tremendous progress has been made in the field of interstellar dust in recent years through the use of telescopic observations, theoretical studies, laboratory studies of analogs, and the study of actual interstellar samples found in meteorites. It is increasing clear that the interstellar medium (ISM) contains an enormous diversity of materials created by a wide range of chemical and physical processes. This understanding is a far cry from the picture of interstellar materials held as recently as two decades ago, a picture which incorporated only a few generic types of grains and few molecules. In the paper I review our current knowledge of the more abundant materials thought to exist in the ISM. The review concentrates on matter in interstellar dense molecular clouds since it is the materials in these environments from which new stars and planetary systems are formed, although materials in circumstellar environments and in the diffuse ISM are also discussed. The paper focuses largely on solid materials since they contain a major fraction of the heavier elements in clouds and because solids are most likely to survive incorporation into new planetary systems in identifiable form. The paper concludes with discussion of some of the implications resulting from the identification of these interstellar materials. I also present some new thoughts, the most intriguing being that meteoritic 'microdiamonds' may be the same material that modelers of the interstellar extinction call graphite! If my suggestion is correct it will help resolve the dilemma associated with the current over-subscription of cosmic C and should lead to some new approaches to both extinction models and the study of meteoritic interstellar microdiamonds.

Sandford, Scott A.↗

DOE OSTI2020

Kinetic study of hydrogen transport in graphite under molten fluoride salt environment

Here, in this work, a kinetic model, which describes the reactions occurring during the hydrogen charging process on a graphite surface, was optimized on Electrochemical Impedance Spectroscopic (EIS) to study the entry of hydrogen into graphite in high temperature molten FLiNaK salt. The results show that the rate constants of k 1 increases with decreasing applied potential (becoming more negative), and k 2 and k 3 are independent of the applied potential. At the same charging potential, all the three rate constants are independent of the water concentration in the FLiNaK salt. The surface coverage of absorbed hydrogen increases with decreasing the charging potential and increasing the moisture content in the salt. The adsorption efficiency of hydrogen increases with increasingly charging potential and decreases with increasing moisture content of the FLiNaK salt. These results demonstrate that EIS is a promising technique for measuring the kinetic parameters for hydrogen transport in graphite under molten fluoride salt environment.

EIS↗

NASA NTRS1996

The Interstellar Polarization Feature Associated with the 2175 Angstrom Extinction Bump

The most successful model at fitting the wavelength dependence of interstellar extinction consists of two populations of bare silicate and graphite grains (Mathis, Rumpl & Nordsieck, (MRN)). The graphite grains are needed to fit the strong 2175 A extinction bump, with the silicates providing most of the smooth extinction seen at other wavelengths. From observations of the IR silicate absorption features, it was inferred that the silicate grains, non-spherical and aligned to the Galactic magnetic field, were responsible for the interstellar polarization. Aligned silicate grains make a very good fit to the smooth featureless UV polarization curves that comprise most of the observed sample. The lines of sight showing a UV polarization feature require something different, perhaps a second population of grains as do the fits to the extinction curve. The polarization wavelength dependence of HD 197770 can be fit by a MRN-like mixture of aligned bare silicate and graphite grains. However, none of the popular grain models including MRN envisaged an aligned bump grain population. It has been suggested that the extinction bump is not due to graphite but rather to a population of polycyclic aromatic hydrocarbons (PAHs). If the observed UV polarization features could be associated with the 2175 A bump then it would strengthen the argument that the bump must be due to grains rather than PAHs which are not likely to be aligned to the Galactic Magnetic field. The reality of ultraviolet polarization features has been confirmed by observations with ASTRO-2. The original detection toward HD 197770 has been confirmed and a new feature has been detected toward HD 147933-4. Both features have centroids lying close to 2175 A the location of the UV extinction bump. Two possibilities are considered for the source of the polarization bump, alignment of graphite grains responsible for the extinction bump or changes in the size distribution of the aligned silicate grains responsible for the continuum polarization. It seems the graphite grains are a more likely source of the polarization.

Clayton, Geoffrey C.↗

NASA NTRS1990

A theoretical model for magnetic field mapping as a means of broken fiber detection in graphite epoxy composites

A technique for location of broken fibers by imaging magnetic fields generated from currents injected in the fibers is presented. It is concluded that the magnetic field pattern drops abruptly near the axis of a hole, or a break in fibers. The magnetic image of a hole gives contours with the shape of an ellipse. By measuring the semimajor and semiminor axis of image it is possible to determine the ratios of the conductivities. These ratios depend on feedthrough at sites where fibers of the different directions of the layup can make electrical contact with other fibers in adjacent layers. The effects of delaminations should alter these values.

Yost, William T.↗

NASA NTRS2016

Influence of Molecular Simulation Model Accuracy on the Interfacial Properties of an Ionic Liquid: Overview of Recommended Practices

Increasing the energy storage capability of ionic liquid supercapacitors will require better understanding of ion-electrode interactions. We have probed the influence of these interactions on the structure and differential capacitance of of an ionic liquid ([EMIM][BF4]) at an ideal graphite interface as a function of model accuracy. Of note, differential capacitance is determined through newly derived and validated fluctuation formulas. In terms of model accuracy, we test electrostatic techniques, electrode charging techniques, and electrolyte interatomic potentials. For electrostatic summations, we employ high cost, high fidelity techniques as well as less expensive, approximate techniques for summation in slab geometry. For electrode charging, uniform, constant-charge and environmentally responsive, constant-potential conditions are employed. For the ionic liquid, constant charge and atomically polarizable models are employed. We comment on the role of model accuracy on the structure and energetics of the electric double layer as well as on the magnitude and shape of differential capacitance.

simulations↗

DOE OSTI2025

Modeling Structured Electrodes and Graded Porosity for Improving Discharge Rate Capability in Ultra-Thick Graphite|LiNi 0.6 Mn 0.2 Co 0.2 O 2 Batteries

Long-range electric vehicles (EVs) require high-energy-density batteries that also meet the power demands of high current charge and discharge. Ultra-thick (>100 μm) Lithium-ion battery electrodes are critical to enable this need, but slow ion transport in conventional uniform electrodes (UEs) reduces battery capacity at increasing charge/discharge rates. We present a 3D computational analysis on the impact of structured electrode (SE) and graded electrode (GE) geometries on the discharge rate capability of ultra-thick graphite|LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC-622) battery cells based on the footprint of a commercial EV pouch cell. SE cathodes with either a “grid” or “line” geometry and GEs with two layers of porosity were modeled. Based on the results of 230 models, we found that the electrolyte volume fraction is a key parameter that impacts capacity improvements in UEs, GEs, and SEs at 2 C–6 C discharge rates. SEs have the greatest discharge rate capability, outperforming GEs and UEs due to reduced Lithium-ion concentration gradients across the electrode thickness, which mitigates electrolyte depletion at high rates. The best SE model has a “grid” geometry with gravimetric and volumetric energy density improvements of 0.9%–4% at C/2–2 C and 18%–24% at 4 C–6 C relative to UEs.

25 ENERGY STORAGE↗

NASA NTRS1988

Fracture analysis of local delaminations in laminated composites

A shear deformation model was developed to analyze local delaminations growing from transverse cracks in 90 degree plies located around the mid plane of symmetric laminates. The predictions of the model agree reasonably with experimental data from T300/934 graphite epoxy laminates. The predicted behavior is such that, in combination with an edge delamination model, the critical loads can be predicted accurately in the range of n from .5 to 8.

Sriram, P.↗

NASA NTRS1989

Fracture analysis of local delaminations in laminated composites

Armanios, E. A.↗

DOE OSTI2024

Sublimation and oxidation measurements of graphite and carbon black at high temperatures in a shock tube using absorption imaging and thermal emission

Surface mass loss rates due to sublimation and oxidation at temperatures of 3000–7000 K have been measured in a shock tube for graphite and carbon black (CB) particles. Diagnostics are presented for measuring surface mass loss rates by diffuse backlit illumination extinction imaging and thermal emission. Here, the surface mass loss rate is found by regression fitting extinction and emission signals with an independent spherical primary particle assumption. Measured graphite sublimation and oxidation rates are reported to be an order of magnitude greater than CB sublimation and oxidation rates. It is speculated that the difference between CB and graphite surface mass loss rates is largely due to the primary particle assumption of the presented technique which misrepresents the effective surface area of an aggregate particle where primary particles overlap and shield inner particles. Measured sublimation rates are compared to sublimation models in the literature, and it is seen graphite shows fair agreement with the models while CB underestimates, likely a result of the particle shielding affect not being considered in the sublimation model.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Probing the Role of Multi-scale Heterogeneity in Graphite Electrodes for Extreme Fast Charging

Electrode-scale heterogeneity can combine with complex electrochemical interactions to impede lithium-ion battery performance, particularly during fast charging. This research investigates the influence of electrode heterogeneity at different scales on the lithium-ion battery electrochemical performance under operational extremes. We employ image-based mesoscale simulation in conjunction with a three-dimensional electrochemical model to predict performance variability in 14 graphite electrode X-ray computed tomography data sets. Our analysis reveals that the tortuous anisotropy stemming from the variable particle morphology has a dominating influence on the overall cell performance. Cells with platelet morphology achieve lower capacity, higher heat generation rates, and severe plating under extreme fast charge conditions. On the contrary, the heterogeneity due to the active material clustering alone has minimal impact. Our work suggests that manufacturing electrodes with more homogeneous and isotropic particle morphology will improve electrochemical performance and improve safety, enabling electromobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Uncertainty Quantification for a Multi-phase Carbon Equation of State Model

Many physics models have tunable parameters that are calibrated by matching the model output to experimental or calculated data. However, given that calibration data often contain uncertainty and that different model parameter sets might result in a very similar simulated output for a finite calibration data set, it is advantageous to provide an ensemble of parameter sets that are consistent with the calibration data. Uncertainty quantification (UQ) provides a means to generate such an ensemble in a statistically rigorous fashion. In this work, we perform UQ for a multi-phase equation of state (EOS) model for carbon containing the diamond, graphite, and liquid phases. We use a Bayesian framework for the UQ and introduce a novel strategy for including phase diagram information in the calibration. The method is highly general and accurately reproduces the calibration data without any material-specific prior knowledge of the EOS model parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Code Benchmark of the HTTF Pressurized Conduction Cooldown Test Using SAM

The High Temperature Test Facility (HTTF) at Oregon State University is an integral system test facility to simulate postulated reactor transients of prismatic high-temperature gas-cooled reactors(HTGRs). A series of test campaigns was launched, providing abundant test data that could be used to benchmark reactor system analysis codes like the System Analysis Module (SAM). In this study, a SAM model of the facility is developed based on the two-dimensional (2D) ring model approach. All components including the ceramic matrix, graphite heaters, helium coolant channels, core barrel, upcomer, pressure vessel, and reactor cavity cooling system are modeled as concentric cylindrical rings. The model is used to simulate one of the benchmark problems-Pressurized Conduction Cooldown (PCC)-within the scope of the Organisation for Economic Co-operation and Development Nuclear Energy Agency International HTTF Benchmark. The simulations consist of two parts. In the first part, operating and boundary conditions as well as thermophysical properties of materials are specified for the benchmark problem. In this work, results from the first part will be used in code-to-code comparison. In the second part, the SAM model is used to simulate Test PG-27, which is the first PCC test carried out in the HTTF, with only two of the ten heater banks activated. The results in the second part are used for code-to-data comparison. Because the helium coolant flow rate is not measured in this facility, it is estimated using the input power and inlet/outlet coolant temperatures. Additionally, radial heat flow in the ceramic blocks is complicated by hundreds of cylindrical coolant channels and heater rods embedded in them. As such, it is necessary to deduce an effective thermal conductivity for the ceramic to analyze the core thermal behavior. SAM predictions of the helium coolant and ceramic temperatures are compared with test data measured in three equivalent sectors. Overall, the SAM results agree reasonably well with test data within the variation of data among the three sectors, which demonstrates SAM's capability in capturing transient effects in HTGR using the simplified 2D ring model.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1989

Continuous infrared emission of proto- and young-planetary nebulae

Evolutionary sequences of planetary nebulae (PNe) were calculated beginning from the moment of shell ejection to its dissipation and IR spectra of the outgoing radiation were obtained for different stages of the evolution. To solve the coupled hydrodynamical and radiation transfer problem a computer code was used in which gas and dust are treated as two separate hydrodynamical components. The models, which are calculated for two grain materials (graphite and silicate) have a size distribution of particles based on that found for the interstellar medium. In the computations, the recent optical properties of graphite and astronomical silicate grains tabulated by Draine (1987) were employed. It was assumed that silicate of graphite grains exist below some critical temperature equal to 1300 or to 1700 K, respectively. Infrared model spectra are compared with the IR radiation emitted by some proto- and some young-planetary nebulae. The observed IR continua can be quite well matched with our models with grains having a reasonable size range.

Szczerba, Ryszard↗

DOE OSTI2025

Species Transport Framework Development in SAM for System-Level Tritium Source Term Analysis

The SAM code is under development as a modern system-level modeling and simulation tool for advanced non–light water reactor safety analyses, with recent efforts to add capabilities to evaluate radiological source term risks in these novel reactor concepts. By leveraging the established system-level multiphysics thermal-hydraulic models in SAM, a framework for tightly coupled species transport modeling has been integrated into the code for engineering-scale source term evaluation. This species transport framework was first applied to the simulation of tritium, which is a well-known source term in conventional light water reactors. Tritium poses a unique risk in salt-cooled reactors, especially those with lithium-bearing salts such as the fluoride salt–cooled high-temperature reactor (FHR) concept, as tritium is generated in the salt coolant in significant quantities due to neutron interactions. A compounding factor is the increased mobility of tritium at high temperatures, which is able to permeate through metals while also potentially being retained in graphite pebbles and structures. Engineering-scale models for the tritium transport pathways in a FHR have been developed using the new species transport framework in SAM. The capabilities are assessed through analytical verification problems and validated with data from a graphite retention experiment. In conclusion, the system-level model is demonstrated by performing an initial estimate of baseline tritium generation and flows in a generic reference SAM FHR model, setting a foundation for future studies of source term transient analysis with the potential for further multiscale and multiphysics integration.

SAM↗