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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Europium diffusion in IG-110 nuclear graphite

Europium diffusion in graphite has been recognized to be of interest in high-temperature gas reactor safety analysis, particularly as an indicator of strontium diffusion. However, no measurements of europium diffusion coefficients have been reported in the literature. In this work, the effective diffusion coefficient of europium was measured using a time-release method. Natural europium was loaded into pre-milled unirradiated IG-110 graphite spheres using a pressurized acid digestion vessel. The time-release experiments were performed in the temperature range 1823 K – 1973 K using a SiC diffusion cell connected to an inductively-coupled plasma mass spectrometer (ICP-MS) via a He gas line. Finally, the results of this work are: D Eu, IG-110 = (1.5 x 10 -3 m 2 /s) exp $(\frac{-2.87\mathrm{x}10^{5} J/mol}{RT})$ This effective diffusion coefficient can be used to aid in predictive modelling of europium transport in HTGRs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A systematic approach to generating accurate neural network potentials: the case of carbon

Abstract Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modeling. Artificial neural network-based approaches for generating potentials are promising; however, neural network training requires large amounts of data, sampled adequately from an often unknown potential energy surface. Here we propose a self-consistent approach that is based on crystal structure prediction formalism and is guided by unsupervised data analysis, to construct an accurate, inexpensive, and transferable artificial neural network potential. Using this approach, we construct an interatomic potential for carbon and demonstrate its ability to reproduce first principles results on elastic and vibrational properties for diamond, graphite, and graphene, as well as energy ordering and structural properties of a wide range of crystalline and amorphous phases.

Chemistry↗
DOE OSTI2022

Composites of (C4F)n and (CF)n Synthesized by Uncatalyzed Fluorination of Graphite

A new solid-state 19F magic-angle spinning NMR signal at an isotropic 19F chemical shift of −53 ppm is measured from graphite fluoride synthesized by reaction of graphite with F2 at temperatures above 750 K with no catalyst. Two-dimensional NMR suggests the −53 ppm 19F NMR signal originates from covalent fluoromethanetriyl groups belonging to ordered (CyF)n bulk domains composited with the major (CF)n domains. Quantitative 19F and 13C NMR find y=4.32±0.64. DFT calculations of NMR chemical shifts for unsaturated fluorographene models show that a (C4F)n phase with fluorine bound covalently to a single side of the carbon layer best explains the observed NMR chemical shifts. We assign the new phase to this (C4F)n structure, which constitutes up to 15% of the carbon in our graphite fluoride composites. The (C4F)n content of the composite affects bulk electrochemical properties in a manner similar to graphite fluorides produced by conventional, catalyzed fluorination processes.

Walder, Brennan J. (ORCID:0000000274539143)↗
DOE OSTI2025

Depth-Resolved Lithiated Gradients in Pristine and Laser-Ablated Anodes During Fast Charging

Laser ablating 3D electrode microstructures is a technique to improve Li-ion battery fast-charge performance. This technique has been theoretically proposed and electrochemically validated previously in the literature. The fundamental principle underlying laser ablation is that the ablated features reduce Li-ion transport pathways, improving access to the electrode active material near the current collector. This, in turn, promotes more homogeneous electrode utilization. The present study seeks to directly affirm the physics attributed to laser ablation using operando high-speed synchrotron X-ray diffraction. In this study, depth-resolved graphite lithiation gradients are measured operando during high-rate (15 min) charging. The depth-resolved lithiation dynamics of both ablated and non-ablated anodes are compared. The results highlight that the laser-ablated graphite electrode has notably more homogeneous utilization as compared to the non-ablated electrode. Additionally, the ablated electrode has a significant delay in reaching the maximum graphite lithiation at the separator, indicating less propensity for lithium plating. During low rate delithiation/discharge (2 hr), the two cells' lithiation gradients converge. Notably, a calibrated physics-based electrochemical model accurately reflects experimental findings, suggesting the potential to use pseudo-4D models not only to optimize laser ablation parameters in fast-charge capable electrodes but also to guide fast charging protocols that avoid lithium plating.

25 ENERGY STORAGE↗
DOE OSTI2020

Modular high temperature gas reactor core modeling with RELAP5-3D/PHISICS – Optimization schemes for load following

The objective of this study is to develop a 3D/NK model to study the load following operation of a Modular High-Temperature Gas-Cooled Reactor (MHTGR). The selected design is the 350 MW prismatic, graphite moderated, helium cooled thermal reactor based on the MHTGR-350 transient benchmark led by the High-Temperature Gas-Cooled Reactor (HTGR) Methods Core Simulation Group at Idaho National Laboratory (INL) in the framework of the Organization for Economic Cooperation and Development Nuclear Energy Agency (OECD/NEA). This kind of reactor usually reacts very slowly to the perturbation of the core parameters due to the large amount of graphite in the core. This kind of behavior promotes the reactor stability but on the other hand limits the reactor load-following operability. Recently advances in gas reactor designs have made load-following in gas reactors a feasible and achievable goal. Modern nuclear reactors (such as the MHTGR-350) are designed to withstand the structural stresses associated with load-following. Operating the reactor in load-following mode will inevitably reduce the load factor. Although a higher load factor means more revenue and the best usage of the fuel, following the variable energy demand will increase the maximum achievable fraction of generated nuclear power, being no more limited to the base load power generation. In general, if low impact on material aging and the safe operability are demonstrated the plant economics will be minimally affected. In order to ensure that the system can be safely operated in a load-following mode an extensively study has been carried out. Some tests with linear coolant mass flow rate change demonstrated that the reactor behavior is suitable for operation in load following mode. This assumption has been confirmed by a 4 days load following transient test in which the reactor supplied the requested power with a negligible error.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Davis Computational Spectroscopy Workflow—From Structure to Spectra

Here, we describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene. We have also implemented a machine-learning force field based on Chebyshev polynomials called the Chebyshev interaction model for efficient simulation (ChIMES) to improve the accuracy of the DFTB simulations. We then explore the transferability of our DFTB/ChIMES models by comparing simulations derived from different training sets. We show that DFTB/ChIMES demonstrates ~100× reduction in computational expense while retaining most of the accuracy of DFT as well as yielding high accuracy for different materials outside of our training sets. The DFTB/ChIMES method within the workflow expands the possibilities to use simulations to accurately predict materials properties of increasingly complex structures that would be unfeasible with ab initio methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Environmental damping and vibrational coupling of confined fluids within isolated carbon nanotubes

Abstract Because of their large surface areas, nanotubes and nanowires demonstrate exquisite mechanical coupling to their surroundings, promising advanced sensors and nanomechanical devices. However, this environmental sensitivity has resulted in several ambiguous observations of vibrational coupling across various experiments. Herein, we demonstrate a temperature-dependent Radial Breathing Mode (RBM) frequency in free-standing, electron-diffraction-assigned Double-Walled Carbon Nanotubes (DWNTs) that shows an unexpected and thermally reversible frequency downshift of 10 to 15%, for systems isolated in vacuum. An analysis based on a harmonic oscillator model assigns the distinctive frequency cusp, produced over 93 scans of 3 distinct DWNTs, along with the hyperbolic trajectory, to a reversible increase in damping from graphitic ribbons on the exterior surface. Strain-dependent coupling from self-tensioned, suspended DWNTs maintains the ratio of spring-to-damping frequencies, producing a stable saturation of RBM in the low-tension limit. In contrast, when the interior of DWNTs is subjected to a water-filling process, the RBM thermal trajectory is altered to that of a Langmuir isobar and elliptical trajectories, allowing measurement of the enthalpy of confined fluid phase change. These mechanisms and quantitative theory provide new insights into the environmental coupling of nanomechanical systems and the implications for devices and nanofluidic conduits.

36 MATERIALS SCIENCE↗
DOE OSTI2022

DESIGN AND TESTING OF DIMES CARBON ABLATION RODS IN THE DIII-D TOKAMAK

We present the design of ATJ graphite rods developed for ablation experiments under high heat flux (up to 50 MW/m2) in the lower divertor of the DIII-D tokamak, a magnetic plasma confinement device. This work is motivated by the need to test ablation models relevant to carbon-based thermal shields used in high-speed spacecraft atmospheric entries, where the heat fluxes encountered can be comparable to those achieved in the DIII-D divertor plasma. Several different designs for the flowfacing side of the rod are analyzed, including "sharp nose," "blunt," and "concave". The last shape is studied for its potential to lower heat fluxes at the rod surface by increased radiation from trapped neutrals and reduced parallel plasma pressure. We also analyze the possibility of applying a thin (approximately 30 microns) layer of silicon carbide (SiC) to the exposed part of several carbon ablation rods to benchmark its erosion calculations and lifetime predictions. Such calculations are of interest as SiC represents a promising material for both thermal protection systems (TPS) and a fusion plasma-facing material (PFM). Preliminary results from the DIII-D rod ablation experiments are also discussed.

Orlov, Dmitri M.↗
DOE OSTI2023

High-throughput Li plating quantification for fast-charging battery design

Fast charging of most commercial lithium-ion batteries is limited due to fear of lithium plating on the graphite anode, which is difficult to detect and poses considerable safety risk. In this report we demonstrate the power of simple, accessible and high-throughput cycling techniques to quantify irreversible Li plating spanning data from over 200 cells. We first observe the effects of energy density, charge rate, temperature and state of charge on lithium plating, use the results to refine a mature physics-based electrochemical model and provide an interpretable empirical equation for predicting the plating onset state of charge. We then explore the reversibility of lithium plating and its connection to electrolyte design for preventing irreversible Li accumulation. Finally, we design a method to quantify in situ Li plating for commercially relevant graphite|LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC) cells and compare with results from the experimentally convenient Li|graphite configuration. The hypotheses and abundant data herein were generated primarily with equipment universal to the battery researcher, encouraging further development of innovative testing methods and data processing that enable rapid battery engineering.

25 ENERGY STORAGE↗
DOE OSTI2023

Modeling The DLOFC Accident Scenario of HTR-PM Equilibrium Core Using NEAMS Tools

High-Temperature Gas-cooled Reactors (HTGRs) have excellent characteristics in terms of safety and high thermal efficiency, and they are gaining a large interest from the industry as a candidate of Gen-IV reactors for a wide range of applications. The High Temperature gas-cooled Reactor Pebble-bed Module project (HTR-PM) is one of these designs and where helium gas is used to cool the pebble-bed region that consists of spherical fuel elements moderated with graphite. The HTR-PM design is based on the combined experience from the German pebble-bed reactor program from the 1960s through the 1990s and the HTR-10 experience in China during the 2000s. Idaho National Laboratory has a long experience in modeling of HTGRs working in developing neutronics and thermal hydraulics tools for the proper modeling of these reactors. The neutronics code Griffin has the capability to model pebble depletion . While the thermal hydraulics code Pronghorn was developed mainly to model the pebble bed reactors with the porous media assumption. In this work, an equilibrium core Multiphysics model was developed for the HTR-PM reactor to analyze the depressurized loss of forced cooling accident scenario (DLOFC). This paper is organized as follows: First, a brief description of the reactor and model specifications are provided. Then, the developed Multiphysics model is discussed. Finally, verification results of the steady-state equilibrium core and DLOFC accident are presented followed by a summary of the conclusions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

A cradle-to-grave life-cycle-assessment of dry-processed Li-ion batteries for electric vehicles

Maxwell-type dry processing has emerged as a promising manufacturing technology for high-areal-loading Li-ion battery electrodes, offering a significant advantage by eliminating the use of the toxic and costly NMP solvent. This study developed a cradle-to-grave life-cycle-assessment model to evaluate the environmental impacts of this innovative technology, benchmarking the results against the conventional NMP-based technique for a configured 42 kWh NMC622-graphite battery pack. Furthermore, the findings reveal that the dry-processing method merits a 4.8% lower energy consumption and achieves environmental impacts up to 47.5% lower in 12 out of 13 categories, highlighting its environmental benefits compared with the NMP-based manufacturing processes.

Electrode↗
DOE OSTI2021

Methods—Design Guidelines for Tubular Flow-through Electrodes for Use in Electroanalytical Studies of Redox Reaction Kinetics

The tubular flow-through electrode (FTE) is a facile electroanalytical tool for investigating electrochemical reaction kinetics; however, its suitability for this purpose requires careful design and operation under conditions that guarantee uniform current distribution. In this perspective article, we provide a scaling analysis of the transport and reaction processes within a tubular FTE leading to quantitative guidelines for the FTE design and operation. Two dimensionless parameters (classical Wagner number Wa I and modified Wagner number incorporating the effect of mass transport Wa II ) are utilized to compare the magnitudes of the ohmic, activation and transport resistances of the tubular FTE, and to quantify its current distribution uniformity. With the aid of analytical modeling of the current distribution, optimal ranges for these two dimensionless parameters are defined so as to ascertain uniform current distribution. Application of these guidelines to a graphite tubular FTE is shown to enable the precise determination of the charge-transfer kinetics of the ferri/ferrocyanide redox reaction.

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

Microstructure Scale Lithium-Ion Battery Modeling: Part II. On In-Plane Heterogeneities and the Mechanisms that Regulate Them

Li-ion batteries performance and degradation are typically modeled at the macroscopic scale, that is neglecting in-plane heterogeneities that can arise from non-uniform electrode microstructures. Herein, a microstructure scale electrochemical model is used to quantify the impact of microstructure heterogeneity on cell performance during fast charging. The model predicts the electrolyte and solid concentration in-plane standard deviation can reach, respectively, ≈200 mol·m −3 and 6–7 kmol·m −3 locally. Further, the intercalation current density in-plane relative standard deviation can reach extremely high values, around 100% in the cathode and well above 100% in the anode graphite. These denote highly non-uniform lithiation rates and material utilization within each slice of the microstructure along the cell thickness. Non-uniform curvatures, at the particle scale (surface roughness) and between particles (size distribution), were found to initiate these in-plane heterogeneities, while an OCP-induced mechanism subsequently regulates them. The present model provides new insights into small length scale heterogeneity impact on battery performance not available with standard macro-scale/P2D modeling.

25 ENERGY STORAGE↗
DOE OSTI2025

Fission Product Quantification and Burnup Analysis via Gamma Spectrometry of the AGR-5/6/7 TRISO Fuel Experiment

Five capsules containing varying configurations of TRISO fuel compacts were irradiated in the most recent Advanced Gas Reactor (AGR) TRISO test campaign, AGR-5/6/7. As part of the post-irradiation examination (PIE) of this work all the fuel compacts and capsule graphite holders were measured with the Precision Gamma Scanner (PGS) to determine isotopic activities and locations using gamma spectrometry. Measuring the compacts allowed for the comparison of physics model depletion calculations with the measured compact activity to validate models. These measurements also are used to find compacts of interest with low fission product retention that may be tested in subsequent PIE. Measurements of the holders can confirm fission product distribution and migration. Of the isotopes measured, Cs-137 and Cs-134 were used to estimate location of failed particles as well as determine a measured burnup estimation. Results from Capsule 1 compacts and the holder indicate many fuel particle failures occurred. There are high amounts of cesium in the holder near Stack 9 of Capsule 1 that corresponds to low fractions?measured-to-calculated (M/C) ratio?of cesium remaining in those compacts. All other capsules had cesium retention ratios near 1. The isotope 110mAg had less consistent results. Capsule 2 compacts exhibited a M/C of 0.20, much lower than anticipated for the temperatures these compacts underwent. Capsule 3 experienced much higher temperatures, >1300C and had an average M/C of 0.75. These are the opposite results than what was predicted by past AGR experiments for the relationship between temperature and isotope retention. Capsule 4 and 5 showed good fission product retention and agreement with the physics model predictions. The burnup results from the PGS measurements showed strong agreement between the physics models and the measured values. Using a ratio of Cs-134/Cs-137 to calculate the burnup match closely with the physics models. Additionally, the Cs-137 burnup results were less accurate but extremely close to the model results.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

PDC Modifications for Analysis of Gas-Cooled Reactors with Direct Helium Brayton Cycle

Capabilities of the Plant Dynamics Code (PDC) have been extended to allow steady-state and transient simulation of graphite-cooled reactors with direct helium Brayton cycle. On the cycle side, the most significant code modification is the addition of helium properties, in the format required by the code’s equations. Since the code was already formulated to handle more complex real gas properties, adding helium as working fluid that behaves like ideal gas was fairly straightforward. A reactor module was added to PDC to simulate a reactor cooled by the working fluid of the Brayton cycle. Two options are supported: channel type, typical for graphite gas-cooled reactors, and pin type, typical for light-water and liquid metal-cooled reactors. The reactor module is an extension of the electrical heater model and simulates heat deposition in the fuel and transfer of this heat from the fuel to the coolant through the matrix and tube materials. The new reactor module becomes the third option in PDC for modeling heat addition to the cycle, besides previously modeled heat addition heat exchanger and electrical heater. In addition to those changes, other minor code modifications and improvements were introduced during the work of expanding PDC to modeling of gas-cooled reactors. These modifications are summarized in the last chapter of this report.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Viability of Additively Manufactured Electrodes for Lithium-Ion Batteries

As the global economy becomes increasingly electrified, the demand for batteries and energy storage is expected to rise significantly, particularly in the transportation and electricity sectors. Lithium-ion batteries (LIBs) are currently the most advanced and widely used technology in this field. Traditionally, LIBs are manufactured using simple 2D planar geometries to maximize production efficiency and minimize costs. However, this approach limits energy density due to the restricted design flexibility of the electrodes. Additive manufacturing (AM) offers a promising solution to enhance the energy density and efficiency of LIBs by enabling the design of architectures that reduce diffusive losses and allow for a greater amount of active material to be incorporated within the same device footprint, thereby minimizing the use of inactive materials. Different AM techniques come with their own set of limitations, including printing speed, material compatibility, and scale, which must be considered when designing electrodes. Scalable and cost-effective methods are particularly important for electric vehicle batteries, while achieving higher energy densities in microbatteries is crucial for the miniaturization of wearable electronics and medical devices. Here, in this study, we simulate various 3D porous electrode designs for LIBs using graphite and nickel manganese cobalt oxide (NMC) electrodes. These designs are selected to represent structures that could be produced using different AM techniques, such as direct ink writing, fused deposition modeling, and stereolithography. Our results indicate that at higher charging rates and increased areal mass loading, 3D structures can outperform traditional 2D electrodes, although the benefits may diminish with more complex designs that are harder to manufacture. The observed gains in energy density are attributed to improved electrode utilization and reduced diffusive energy losses. This comprehensive analysis of structure–performance relationships will provide valuable insights to guide future research on 3D designs, material selection, and AM techniques for additively manufactured battery electrodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Ultra-low-density digitally architected carbon with a strutted tube-in-tube structure

Porous materials with engineered stretching-dominated lattice designs, which offer attractive mechanical properties with ultra-light weight and large surface area for wide-ranging applications, have recently achieved near-ideal linear scaling between stiffness and density. Here, rather than optimizing the microlattice topology, we explore a different approach to strengthen low-density structural materials by designing tube-in-tube beam structures. We develop a process to transform fully dense, three-dimensional printed polymeric beams into graphitic carbon hollow tube-in-tube sandwich morphologies, where, similar to grass stems, the inner and outer tubes are connected through a network of struts. Compression tests and computational modelling show that this change in beam morphology dramatically slows down the decrease in stiffness with decreasing density. In situ pillar compression experiments further demonstrate large deformation recovery after 30–50% compression and high specific damping merit index. Lastly, our strutted tube-in-tube design opens up the space and realizes highly desirable high modulus–low density and high modulus–high damping material structures.

36 MATERIALS SCIENCE↗