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At least 73 records · Page 4

Boosting CO2R Performance of Ag Electrocatalysts by Sulfur-Doped Carbon Support

We find that S-doped carbon support can boost the CO2 reduction (CO2R) performance of Ag electrocatalysts. Firstly, surface science enabled electrocatalysis showed that Ag supported on S-doped highly oriented pyrolytic graphite (HOPG), a model electrocatalyst, demonstrated 100% higher CO turnover frequency (TOFCO = 3.6 ± 0.2 CO/atomAg/s) than that supported on S-free HOPG (TOFCO = 1.8 ± 0.2 CO/atomAg/s). Computational modeling based on density functional theory (DFT) revealed a more stabilized *COOH intermediate on Ag supported on S-doped carbon and thus a more favorable energetic pathway of CO2-to-CO, consistent with experimental results from the model electrocatalysts studies. Finally, this proof of concept was translated to the synthesis of powder electrocatalyst with 2 wt% Ag supported on S-doped carbon black, demonstrating > 40-fold high CO mass activity than a commercial Ag cathode with steady FECO ~ 96% at 100 mA/cm2 for 50 hours of continuous operation in a gas diffusion electrode (GDE) electrolyzer. For comparison, 2 wt% Ag supported on carbon black without S- doping showed a maximum FECO ~ 70% at 100 mA/cm2. This work demonstrates a successful bottom-up design of CO2R electrocatalysts guided by surface science enabled electrocatalysis.

CO2 conversion

Experimental static aerodynamics of a regular hexagonal prism in a low density hypervelocity flow

A regular hexagonal prism, having a fineness ratio of 1.67, has been tested in a wind tunnel to determine its static aerodynamic characteristics in a low-density hypervelocity flow. The prism tested was a 1/4-scale model of the graphite heat shield which houses the radioactive fuel for the Viking spacecraft auxiliary power supply. The basic hexagonal prism was also modified to simulate a prism on which ablation of one of the six side flats had occurred. This modified hexagonal prism was tested to determine the effects on the aerodynamic characteristics of a shape change caused by ablation during a possible side-on stable reentry.

Guy, R. W.

Constraints on the optical properties of interstellar dust in the far-ultraviolet - Voyager observations of the diffuse sky background

Four regions of the sky have been observed at various Galactic latitudes and H I column densities, with the ultraviolet spectrometer aboard Voyager 2 finding no evidence for the presence of a diffuse radiation field between 912 and 1100 A at a level of 100-200 photons per sq cm s sr A. As starlight scattered by dust grains may be expected to be a major contributor to the diffuse background, especially at low Galactic latitudes, it is possible to place a very stringent upper limit of less than 0.1 on the reflectivity of the dust in this spectral range. This albedo is much lower than the canonical value of about 0.5 for standard graphite-silicate dust models.

Murthy, Jayant

Why are Buckyonions Round?

Multi-layered round carbon particles (onions) containing tens to hundreds of thousands of atoms form during electron irradiation of graphite. However. theoretical models or large icosahedral fullerenes predict highly faceted shapes for molecules with more than a few hundred atoms. This discrepancy in shape may be explained by the presence of defects during the formation of carbon onions. Here, we use the semi-empirical tight-binding method for carbon to simulate the incorporation of pentagon-heptagon defects on to the surface of large icosahedral fullerenes. We show a simple mechanism that results in energetically competitive derivative structures and a global change in molecular shape from faceted to round. Our results provide a plausible explanation of the apparent discrepancy between experimental observations or round buckyonions and theoretical predictions of faceted icosahedral fullerenes.

Bates, Kevin R.

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING

Heterogenous Combustion of Porous Graphite Particles in Normal and Microgravity

Combustion of solid fuel particles has many important applications, including power generation and space propulsion systems. The current models available for describing the combustion process of these particles, especially porous solid particles, include various simplifying approximations. One of the most limiting approximations is the lumping of the physical properties of the porous fuel with the heterogeneous chemical reaction rate constants. The primary objective of the present work is to develop a rigorous model that could decouple such physical and chemical effects from the global heterogeneous reaction rates. For the purpose of validating this model, experiments with porous graphite particles of varying sizes and porosity are being performed. The details of this experimental and theoretical model development effort are described.

Chelliah, Harsha K.

Heterogeneous Combustion of Porous Graphite Particles in Normal and Microgravity

Combustion of solid fuel particles has many important applications, including power generation and space propulsion systems. The current models available for describing the combustion process of these particles, especially porous solid particles, include various simplifying approximations. One of the most limiting approximations is the lumping of the physical properties of the porous fuel with the heterogeneous chemical reaction rate constants. The primary objective of the present work is to develop a rigorous model that could decouple such physical and chemical effects from the global heterogeneous reaction rates. For the purpose of validating this model, experiments with porous graphite particles of varying sizes and porosity are being performed at NASA Lewis Research Center. The details of the experimental and theoretical model development effort are described.

Chelliah, Harsha

Combustion Of Porous Graphite Particles In Oxygen Enriched Air

Combustion of solid fuel particles has many important applications, including power generation and space propulsion systems. The current models available for describing the combustion process of these particles, especially porous solid particles, include various simplifying approximations. One of the most limiting approximations is the lumping of the physical properties of the porous fuel with the heterogeneous chemical reaction rate constants [1]. The primary objective of the present work is to develop a rigorous modeling approach that could decouple such physical and chemical effects from the global heterogeneous reaction rates. For the purpose of validating this model, experiments with porous graphite particles of varying sizes and porosity are being performed under normal and micro gravity.

Delisle, Andrew J.

An elastic potential for the nonlinear response of unidirectional graphite composites

An elastic potential is proposed that is capable of modeling the reversible portion of the observed nonlinear response of unidirectional graphite fiber composites. The model includes both the stiffening stress-strain behavior as well as the softening Poisson's response for loading in the fiber direction. The model is compared with experimental results for Celion 6000/PMR-15 graphite-polyimide.

Pindera, M.-J.

Density of intercalated graphite fibers

The density of Amoco P-55, P-75, P-100, and P-120 pitch-based graphite fibers and their intercalation compounds with bromine, iodine monochloride, and copper (II) chloride have been measured using a density gradient column. The distribution of densities within a fiber type is found to be a sensitive indicator of the quality of the intercalation reaction. In all cases the density was found to increase, indicating that the mass added to the graphite is dominant over fiber expansion. Density increases are small (less than 10 percent) giving credence to a model of the intercalated graphite fibers which have regions which are intercalated and regions which are not.

Gaier, James R.

Density of intercalated graphite fibers

The density of Amoco P-55, P-75, P-100, and P-120 pitch-based graphite fibers and their intercalation compounds with bromine, iodine monochloride, and copper (II) chloride have been measured using a density gradient column. The distribution of densities within a fiber type is found to be a sensitive indicator of the quality of the intercalation reaction. In all cases the density was found to increase, indicating that the mass added to the graphite is dominant over fiber expansion. Density increases are small (less than 10 percent) giving credence to a model of the intercalated graphite fibers which have regions which are intercalated and regions which are not.

Gaier, James R.

Coefficient of restitution for low velocity transverse impact of thin graphite-epoxy laminates

A simple model is presented for the low velocity impact behavior of thin plates composed of T300/5208 graphite/epoxy. The model, which is constructed on the assumption that the plate is inextensible in the fiber direction and that the material is incompressible in the z direction, is able to predict the energy absorbed by the target during an impact event, or the 'coefficient of restitution'. The plate essentially deforms by shear, allowing the model to neglect bending deformations. The coefficient of restitution is predicted to increase with large interlaminar shear strength and low transverse shear modulus of the laminate. The coefficient's experimentally measured values agree with model-predicted values within a reasonable error.

Lal, K. M.

Identification and Study of Validation Level Test Cases for Computational Modeling of Non-Charring Ablators

Computational modeling of Thermal Protection System (TPS) materials, used for aerospace applications, provides numerous advantages in preliminary selection and design of a heatshield material and shape for atmospheric entry vehicles. However, to serve as a reliable tool for prediction of material thermal and ablative behavior, the modeling approach needs to be validated against real experimental and flight data, preferably at a range of applied conditions. The validation study is typically very complex as it requires reliable measured data not only for the material thermal response and surface recession, but also well characterized environmental conditions. The validation problem becomes even more complex when the material thermal response is dictated by multi-physics effects such as solid conduction, in-depth thermal decomposition, pyrolysis gas flow and chemical reactions. The multi-physics effects complicate not only the modeling effort, but also the experimental measurement for validation of various aspects of the highly coupled problem. In this study, an attempt is made to identify suitable experimental data that could serve as a source for validation of material thermal response modeling tools. To reduce the computational complexity, this study focuses only on non-charring ablators, where the material thermal response could be modeled with a single governing equation for solid conduction and the ablation is limited only to the surface of the material. With a well characterized and publicly available experimental data being sparse, the study is limited in presenting test cases for only three materials: camphor, graphite and FiberForm® in the sequence of increased modeling complexity. Graphite is a commonly used TPS material for aerospace applications, both for leading edges of high-speed vehicles and internal insulation of solid rocket motors. FiberForm® is a porous carbon pre-form used in preparation of the well known PICA material Tran et al. [1996]. Inclusion of camphor into the list is conditioned with the relative simplicity in modeling the material thermal and chemical response and the low-enthalpy flow environment. In addition, camphor has been used as a simple test material for study of flow transition behavior by Stock and Ginoux [1973] and assessment of a heatshield shape change at flight relevant conditions by Rotondi et al. [2022]. In this work, the identified experimental data was extracted from the public literature and test cases that yet have been published. As it was found from the review, not a single test case contains an exhaustive set of data that would validate every aspect of the material physics. However, in the data collected, various aspects of the material behavior can be still validated, such as surface and in-depth temperature, amount of recession and a shape change. The identified experimental data for each case is accompanied with a characterized flow environment and simulated boundary conditions predicted by a Data-Parallel Line Relaxation (DPLR) code Wright et al. [1998]. In addition, material thermal response numerical simulations in each test case are performed with Kentucky Aerothermodynamics and Thermal Response System (KATS-MR) Zibitsker et al. [2022] providing a comparative study and a sanity check for the proposed validation data. Sample results from the performed numerical study are shown below. Figure 1 shows distribution of surface heat flux and pressure values on a hemi-cylinder model made of FiberForm® and tested in HyMETS arc-jet facility. The results are shown for the high pressure condition among the two tests. Flow simulation was performed with DPLR code on a quarter of original geometry. In the figure, the quarter shape was mirrored across zx and xy planes to show the complete distribution. Figure 2 shows the material response results for the high pressure case (7500 Pa), simulated with KATS-MR and a comparison to the experimental data for the surface temperature and shape shape. The simulation was performed on a 2-D slice, extracted in the xy plane at the middle of the sample. Figure 3 shows the material response simulation for the low pressure case (3500 Pa) and a comparison to the experimental data for surface temperature and shape change.

ablation

Quantifying the Temperature Dependence of the Multi-Species, Multi-Reaction Model: Part II. Estimation of Entropy Coefficient for Meso-Carbon Micro-Bead Graphite

In Part 1 of this paper, the temperature impact on the Multi-Species, Multi Reaction (MSMR) model was studied. This was accomplished by acquiring data from slow rate lithiation and delithiation of a meso-carbon micro-bead (MCMB) graphite. Through this analysis, the temperature impact on the total fraction of available host sites in a particular MSMR gallery (X j ), the impact on the reference potential (U$^o_j$), and the impact on the parameter detailing the deviation from Nernstian behavior (ω j ) was determined. Here, the intercalation material is discussed, compared to traditional methods of acquiring the entropy coefficient, and comparison is made to previous mathematical estimates. Some of the challenges in using temperature dependent constant rate charge and discharge data as compared to the potentiodynamic entropy coefficient calculation method are also discussed, and a recommendation for future applications is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Advanced risk assessment of the effects of graphite fibers on electronic and electric equipment, phase 1

A model was developed to generate quantitative estimates of the risk associated with the release of graphite fibers during fires involving commercial aircraft constructed with graphite fiber composite materials. The model was used to estimate the risk associated with accidents at several U.S. airports. These results were then combined to provide an estimate of the total risk to the nation.

Pocinki, L. S.

Critically assessing sodium-ion technology roadmaps and scenarios for techno-economic competitiveness against lithium-ion batteries

Sodium-ion batteries have garnered notable attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and price volatility for key minerals. Here we assess their techno-economic competitiveness against incumbent lithium-ion batteries using a modelling framework incorporating componential learning curves constrained by minerals prices and engineering design floors. We compare projected sodium-ion and lithium-ion price trends across over 6,000 scenarios while varying Na-ion technology development roadmaps, supply chain scenarios, market penetration and learning rates. Assuming that substantial progress can be made along technology roadmaps via targeted research and development, we identify several sodium-ion pathways that might reach cost-competitiveness with low-cost lithium-ion variants in the 2030s. In addition, we show that timelines are highly sensitive to movements in critical minerals supply chains—namely that of lithium, graphite and nickel. Our modelled outcomes suggest that being price advantageous against low-cost lithium-ion variants in the near term is challenging and increasing sodium-ion energy densities to decrease materials intensity is among the most impactful ways to improve competitiveness.

25 ENERGY STORAGE

Study of Graphite Ablation at Arc-Jet Conditions using Finite-Rate and Equilibrium Chemistry Models

Moving at hypersonic speeds through the atmosphere generates immense amount of heat that triggers thermo-chemical non-equilibrium effects in the flow approaching the vehicle and leads to surface chemical reactions that cause ablation and consume the material mass. This complex behavior and interaction of the aerothermal environment with a graphite surface is com- putationally modeled in the present work using a fully-coupled simulation between flow solver CHAMPS NBS-Cart and material response solver KATS-MR. In this study, we account for the thermo-chemical non-equilibrium effects occurring in the flow and use an 11-species air-carbon re- action model to simulate the ablation of the material. The reactions at the surface such oxidation, nitridation and recombination are modeled with a newly developed air-carbon reaction model. The coupled simulation is applied to study two experimental cases performed at IHF arc-jet facility at NASA Ames research center. The obtained results are compared against the measured data of surface recession, as well as surface and in-depth temperatures. Additionally, uncoupled sim- ulations, performed with equilibrium chemistry at the wall, point out the substantial differences between the coupled and uncoupled solutions, leading to higher deviation of the predicted temper- atures. Overall, we show excellent agreement between the coupled simulation predictions and the experimental data in all measured quantities.

EDL

Benchmark studies of the effectiveness of structural and internal materials as radiation shielding for the international space station

Accelerator-based measurements and model calculations have been used to study the heavy-ion radiation transport properties of materials in use on the International Space Station (ISS). Samples of the ISS aluminum outer hull were augmented with various configurations of internal wall material and polyethylene. The materials were bombarded with high-energy iron ions characteristic of a significant part of the galactic cosmic-ray (GCR) heavy-ion spectrum. Transmitted primary ions and charged fragments produced in nuclear collisions in the materials were measured near the beam axis, and a model was used to extrapolate from the data to lower beam energies and to a lighter ion. For the materials and ions studied, at incident particle energies from 1037 MeV/nucleon down to at least 600 MeV/nucleon, nuclear fragmentation reduces the average dose and dose equivalent per incident ion. At energies below 400 MeV/nucleon, the calculation predicts that as material is added, increased ionization energy loss produces increases in some dosimetric quantities. These limited results suggest that the addition of modest amounts of polyethylene or similar material to the interior of the ISS will reduce the dose to ISS crews from space radiation; however, the radiation transport properties of ISS materials should be evaluated with a realistic space radiation field. Copyright 2003 by Radiation Research Society.

NASA Discipline Radiation Health