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DOE OSTI2026

Modeling Radiolysis and Chemical Reactions during Dry Storage of Aluminum-clad Spent Nuclear Fuel

After aluminum-clad spent nuclear fuel (ASNF) is removed from the reactor, it is initially stored in spent fuel pools, which are specially designed water-filled basins that provide temporary cooling to reduce the temperature of the fuel assemblies and provide radiation shielding. ASNF continues to generate heat due to the radioactive decay of elements within the fuel, which persists for many years post-shutdown as the residual radioactive products decay into more stable elements. During the wet storage period, an oxyhydroxide layer composed of boehmite/bayerite forms on the surfaces of the aluminum cladding from exposure to water in the pools. Road-ready packaging for long-term disposition of the ASNF involves dry storage in helium backfilled DOE standard canisters (DSCs). When the ASNF is removed from water storage and dried, most of the water is removed, but some physisorbed and chemisorbed water remains in the oxyhydroxide layers. This residual water can produce hydrogen when exposed to radiation from the ASNF during dry storage. Predicting hydrogen accumulation over time in the DSCs is critical for long-term storage considerations. Previous modeling efforts have developed coupled computational fluid dynamics (CFD)-chemical models to simulate temperature, pressure, and gas phase concentrations within the DSCs. These models use the thermal field predicted by CFD as input to a radiolysis model for the gas phase and the surface oxyhydroxide layer chemistry. Given the long storage period of the DSCs and the impracticality of long-term experiments, a simulation-based approach is necessary to assess chemical evolution within the canisters. This study advances the development of a modeling framework designed to simulate the chemical evolution of spent fuel canisters. Both thermal and radiation-driven reactions are considered, with radiation kinetics quantified using G-values. Sensitivity analysis identifies key parameters influencing species composition. Reaction pathway diagrams offer insight into dominant species formation routes, enabling more effective comparisons between model predictions and experimental observations, particularly regarding the production of hydrogen. Results show that the model predicts significant hydrogen gas production with minimal oxygen generation, primarily due to hydrogen formation via boehmite pathways. These findings underscore the importance of accurately characterizing surface-bound species and radiolysis kinetics. A deeper understanding of these mechanisms is critical for evaluating the long-term safety of nuclear waste storage.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗

DOE OSTI2020

Two-fluid and kinetic transport physics of Kelvin–Helmholtz instabilities in nonuniform low-beta plasmas

Hall-magnetohydrodynamic (Hall-MHD) theory, two-fluid simulations, and kinetic simulations are used in this work to investigate the cross-field transport properties of Kelvin–Helmholtz instabilities in nonuniform low-beta collisionless plasmas. Hall-MHD analysis shows how the linear properties of the instability are modified by density gradients and magnetization. High-order accurate two-fluid and kinetic simulations, with complete dynamics of finite-mass electrons and ions, are applied to a suite of parameter cases to systematically assess the effects of diamagnetic drift, magnetization, charge separation, and finite Larmor motion. Initialization of exact two-species kinetic equilibria facilitates the study of isolated physical effects and enables detailed cross-comparisons between two-fluid and kinetic simulations, including for cases where ion gyroradii are comparable to gradient scale lengths. For nonuniform plasmas with significant space charge, the results of two-fluid and kinetic simulations are found to disagree with Hall-MHD predictions. Kelvin–Helmholtz instability growth rates, per unit shear, are shown to be smaller when ion diamagnetic drift and $E \times B$ drift are parallel and larger when the two drifts are antiparallel. The effect is attributed to polarization drift in the shear layer, which leads to redistribution of charge, alters the electric field that drives plasma advection, and consequently modifies growth rates. Instability-induced mass transport for different parameters is characterized in terms of the flux across the shear layer and a simplified diffusion model. Distribution functions from kinetic simulations are shown to deviate substantially from Maxwellian reconstructions, indicating the importance of kinetic physics during the nonlinear phase of the instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Theoretical justification for heat flux limiter 0.15

In this section, we describe a semi-nonlocal kinetic model for the electron heat flux. The model has no free parameters. It takes the more physically motivated approach of placing a limiter on the perturbation to the electron distribution function, rather than the usual ad-hoc limiter on the heat flux. If the kinetic model is fitted by a heat flux limiter model, we find that the higher value of f e = 0.15 is a much closer fit than other models with f e ≃ 0.02.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Purification of Lithium-Ion Battery Black Mass through Tailored Alkaline Corrosion

Obtaining high-purity material outputs is crucial to the viability of novel process aimed at direct recycling of lithium-ion batteries. Metallic impurities in recycled cathodes have been shown to inhibit performance, thereby threatening mainstream acceptance of recycled battery products. Thus, shredded black mass (BM) must be purified to remove metallic contaminants, and specifically Al and Cu originating from the electrode current collectors. We herein explore a process to ionize solid copper and aluminum to ionic form based on tailored alkaline chemistry, without incurring damage to the target cathode material (Li(NixMnyCo1-x-y)O2; NMC). Al and Cu corrosion may be enhanced through the addition of chloride salt, elevated temperatures, and the use of ultrasonication - all of which disrupt the formation of passivating films on the metallic surface, and thereby increase corrosion rate. We demonstrate optimized parameters for Al and Cu corrosion both from a kinetic and overall process cost perspective. Further, we analyze the impact of these conditions on the structural (XRD, SEM), chemical (EDS, ICP), and electrochemical (impedance, cycling, dQ/dV) properties of NMC, and suggest that the present purification method does not significantly disrupt NMC performance. Finally, we present preliminary results from a promising bench-scale demonstration of this purification process applied to a simulated black mass.

ADVANCED PROPULSION SYSTEMS,ENERGY STORAGE↗

DOE OSTI2020

Effects of catalyst droplets on wire growth and the resulting branched structures during VLS growth

Vapor-liquid-solid (VLS) method is vastly employed to grow hierarchical structures with unique properties. However, key questions remain, such as what controls the branched structures and what the roles of catalyst droplet size are during the growth. Here, an in-depth understanding of the kinetics of the nucleation, growth, and subsequent coalescence processes of Bi liquid catalyst droplets is provided by direct observation of PbSe branched wire growth in an environmental transmission electron microscope. This brings a kinetic control of the branch density by varying the parameters, such as temperature. In addition, the dependence of wire growth rate on the catalyst droplet size is revealed, i.e., the smaller the catalyst size the larger the wire growth rate, unlike the wire growth controlled by Gibbs-Thomson effect, possibly due to different mass transport pathways and atomic surface diffusion. These results extend the fundamental understanding of the VLS growth mechanism of branched structures and benefit the structure design of hierarchical materials with tailored properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Direct current microplasma formation around microstructure arrays

We demonstrate the formation and transition behaviors of a microplasma around microstructure arrays at different gas pressures via two-dimensional particle-in-cell/Monte Carlo collision simulations. It is found that the microdischarge occurs outside the cathode microcavities at the lowest pressure and starts penetrating the microcavities with a curved sheath edge as the pressure increases. At higher pressure, coupled periodic microhollow cathode discharges (MHCDs) are formed inside the microcavities. Further increasing the gas pressure results in the disappearance of the MHCDs, and the dominant discharge shifts outside of the microcavity, locating above the protrusion tips. The effect of the space charge shielding on the discharge and the conditions for MHCD formation are discussed. The macroscopic discharge parameter scalings with the gas pressure and the electron kinetics are also examined. The results are helpful for deeply understanding the microplasma formation with nonplanar electrodes, which inform the scaling, design, and optimization of microplasma array devices across a wide range of pressure regimes in practical applications.

42 ENGINEERING↗

DOE OSTI2022

An intermediate model for fitting triplet–triplet annihilation in phosphorescent organic light emitting diode materials

Triplet–triplet annihilation (TTA) is one of the primary contributors to efficiency roll-off and permanent material degradation in phosphorescent organic light-emitting diodes. Here, the two limiting case models typically used to quantify this quenching mechanism are multi-step Dexter and single-step Förster, which, respectively, assume ideal Fickian diffusion or perfect trapping of triplet excitons. For device-relevant guest doping levels (typically 5–12 vol. %), both significant diffusion of excitons and trapping due to spatial and energetic disorder exist, so neither conventional model fits experimental data well. We develop and validate an intermediate TTA model, which is a weighted average of the limiting cases of pure radiative decay (no TTA) and multi-step Dexter based TTA that returns an effective TTA rate constant and a parameter quantifying the portion of well-isolated excitons. Kinetic Monte-Carlo simulations and time-resolved photoluminescence measurements of an archetype host–guest system demonstrate that our intermediate model provides significantly improved fits with more realistic physical values, is more robust to variations in experimental conditions, and provides an analysis framework for the effects of trapping on TTA.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2023

Dynamics of rapidly spinning blob-filaments: Fluid theory with a parallel kinetic extension

Blob-filaments (or simply “blobs”) are coherent structures formed by turbulence and sustained by nonlinear processes in the edge and scrape-off layer (SOL) of tokamaks and other magnetically confined plasmas. The dynamics of these blob-filaments, in particular, their radial motion, can influence the scrape-off layer width and plasma interactions with both the divertor target and with the main chamber walls. Motivated by recent results from the XGC1 gyrokinetic simulation code reported on elsewhere [J. Cheng et al., Nucl. Fusion 63, 086015 (2023)], a theory of rapidly spinning blob-filaments has been developed for this work. The theory treats blob-filaments in the closed flux surface region or the region that is disconnected from sheaths in the SOL. It extends previous work by treating blob spin, arising from partially or fully adiabatic electrons, as the leading-order effect and retaining inertial (ion charge polarization) physics in next order. Spin helps to maintain blob coherency and affects the blob's propagation speed. Dipole charge polarization, treated perturbatively, gives rise to blob-filaments with relatively slow radial velocity, comparable to that observed in the simulations. The theory also treats the interaction of rapidly spinning blob-filaments with a zonal flow layer. It is shown analytically that the flow layer can act like a transport barrier for these structures. Finally, parallel electron kinetic effects are incorporated into the theory. Various asymptotic parameter regimes are discussed, and asymptotic expressions for the radial and poloidal motion of the blob-filaments are obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Polaron catastrophe within quantum acoustics

The quantum acoustic framework has recently emerged as a nonperturbative, coherent approach to electron–lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model the strongly coupled dynamics of electrons and acoustic lattice vibrations within this framework, representing lattice vibrations as coherent states and electrons as quantum wave packets, in a manner distinctively different from tight-binding or discrete hopping-based approaches. We derive and numerically implement electron backaction on the lattice, providing both visual and quantitative insights into electron wave packet evolution and the formation of acoustic polarons. We investigate polaron binding energies across varying material parameters and compute key observables—including mean square displacement, kinetic energy, potential energy, and vibrational energy—over time. Our findings reveal the conditions that favor polaron formation, which is enhanced by low temperatures, high deformation potential constants, slow sound velocities, and high effective masses. Additionally, we explore the impact of external electric and magnetic fields, showing that while polaron formation remains robust under moderate fields, it is weakly suppressed at higher field strengths. These results deepen our understanding of polaron dynamics and pave the way for future studies into nontrivial transport behavior in quantum materials.

Science & Technology - Other Topics↗

NASA NTRS1982

Vertical eddy diffusion coefficient from the LANDSAT imagery

Analysis of five stable cases of the smoke plumes that originated in eastern Cabo Frio (22 deg 59'S; 42 deg 02'W), Brazil using LANDSAT imagery is presented for different months and years. From these images the lateral standard deviation (sigma sub y) and the lateral eddy diffusion coefficient (K sub y) are obtained from the formula based on Taylor's theory of diffusion by continuous moment. The rate of kinetic energy dissipation (e) is evaluated from the diffusion parameters sigma sub y and K sub y. Then, the vertical diffusion coefficient (K sub z) is estimated using Weinstock's formulation. These results agree well with the previous experimental values obtained over water surfaces by various workers. Values of e and K sub z show the weaker mixing processes in the marine stable boundary layer. The data sample is apparently to small to include representative active turbulent regions because such regions are so intermittent in time and in space. These results form a data base for use in the development and validation of mesoscale atmospheric diffusion models.

Viswanadham, Y.↗

NASA NTRS1983

Determining the alpha dynamo parameter in incompressible homogeneous magnetohydrodynamic turbulence

Alpha, an important parameter in dynamo theory, is proportional to either the kinetic, current, magnetic, or velocity helicity of the fluctuating magnetic field and fluctuating velocity field. The particular helicity to which alpha is proportional depends on the assumptions used in deriving the first order smoothed equations that describe the alpha effect. In two cases, when alpha is proportional to either the magnetic helicity or velocity helicity, alpha is determined experimentally from two point measurements of the fluctuating fields in incompressible, homogeneous turbulence having arbitrary symmetry. For the other two possibilities, alpha is determined if the turbulence is isotropic.

Matthaeus, W. H.↗

NASA NTRS1984

Spacecraft structural system identification by modal test

A structural parameter estimation procedure using the measured natural frequencies and kinetic energy distribution as observers is proposed. The theoretical derivation of the estimation procedure is described and its constraints and limitations are explained. This procedure is applied to a large complex spacecraft structural system to identify the inertia matrix using modal test results. The inertia matrix is chosen after the stiffness matrix has been updated by the static test results.

Chen, J.-C.↗

NASA NTRS1991

Analytical study of nozzle performance for nuclear thermal rockets

Nuclear propulsion has been identified as one of the key technologies needed for human exploration of the Moon and Mars. The Nuclear Thermal Rocket (NTR) uses a nuclear reactor to heat hydrogen to a high temperature followed by expansion through a conventional convergent-divergent nozzle. A parametric study of NTR nozzles was performed using the Rocket Engine Design Expert System (REDES) at the NASA Lewis Research Center. The REDES used the JANNAF standard rigorous methodology to determine nozzle performance over a range of chamber temperatures, chamber pressures, thrust levels, and different nozzle configurations. A design condition was set by fixing the propulsion system exit radius at five meters and throat radius was varied to achieve a target thrust level. An adiabatic wall was assumed for the nozzle, and its length was assumed to be 80 percent of a 15 degree cone. The results conclude that although the performance of the NTR, based on infinite reaction rates, looks promising at low chamber pressures, finite rate chemical reactions will cause the actual performance to be considerably lower. Parameters which have a major influence on the delivered specific impulse value include the chamber temperature and the chamber pressures in the high thrust domain. Other parameters, such as 2-D and boundary layer effects, kinetic rates, and number of nozzles, affect the deliverable performance of an NTR nozzle to a lesser degree. For a single nozzle, maximum performance of 930 seconds and 1030 seconds occur at chamber temperatures of 2700 and 3100 K, respectively.

Davidian, Kenneth O.↗

NASA NTRS1993

Effect of Coulomb interaction on time of flight of cold antiprotons launched from an ion trap

Time-of-flight spectra for Maxwell-Boltzman (MB) distributions of antiprotons initially held in an ion trap and detected after being launched through a 50-cm-long shielding drift tube have been calculated. The distributions used are of temperature 0.4-40 K, cubic length 0.003-3.0 cm, and number 10-100 particles. The mutual Coulomb repulsion of the particles causes a reduction in the number of late arrival particles expected from the MB velocity distribution. The Coulomb energy is not equally divided among the particles during the expansion. The energy is transferred preferentially to the outer particles so that the reduction in the number of slow particles is not necessarily large. The reduction factor is found to be greater than unity when the potential energy of the trapped ions is greater than about 5 percent of the ions' kinetic energy and is about 2 for the launch parameters of the Los Alamos antiproton gravity experiment.

Camp, J. B.↗

NASA NTRS1994

An investigation of fluid flow during induction stroke of a water analog model of an IC engine using an innovative optical velocimetry concept: LIPA

Optical measurements on an axisymmetrical quartz component engine research model were made to evaluate the flow field encountered during induction. The measurement technique is LIPA (Laser Induced Photochemical Anemometry), a non-intrusive velocimetry concept that provides an investigator of fluid flow with a tool to attain planar information about three-dimensional velocity and vorticity vectors in a single measurement step. The goal of this investigation is to further develop this measurement technique and apply it to study the induction stroke of a water analog model of a four-stroke internal combustion engine. The research conducted in the water analog model is a fundamental scientific inquiry into the flow fields that develop in the induction stroke of an engine at idling engine speeds. As this is the first investigation of its kind using LIPA technique, our goal has been to quantify, in a preliminary manner, the flow field features that develop during the intake stroke. In the process a more comprehensive understanding of the flow field features was developed, and tied to the quantification. The study evaluated the flow field of the intake stroke by estimating fields of velocity and vorticity. On the basis of these data, information about fluid dynamics during induction at engine speeds of 10, 20, and 30 RPM (corresponding to 170, 340, and 510 RPM respectively, when air is the flowing medium) for three different valve lifts was obtained. The overall development of the flow field, its energy content (kinetic, fluctuation) for the different settings of the engine parameters, vorticity information, and cyclic variations have been quantified. These have been discussed in terms of mixing performance.

Stier, Bernd↗

NASA NTRS1994

Cosmic bullets as particle accelerators and radio sources

We have simulated in two dimensions the dynamical evolution of dense gas clouds(`cosmic bullets') moving supersonically through a uniform low-density medium. The diffusive shock acceleration of relativistic protons (cosmic rays) and their dynamical feedback on the background flow are included by the two-fluid model for this process. The acceleration of relativistic electrons is approximated by a test-particle model, and a passive magnetic field is followed by a simple advection scheme. Strong bow shocks, with Mach numbers similar to that of a bullet's motion, are the most important particle accelerators in the flow, while tail shocks and shocks inside the bullets do not play generally significant roles in this regard. For our simulation parameters, approximately greater than 10% of the initial bullet kinetic energy is converted to a combination of internal energy of gas and cosmic-ray protons by the time the bullets begin to be disrupted. Characteristically, the cosmic rays gain several percent of the available kinetic energy. Bullet destruction on timescales only a little larger than the ram pressure bullet crushing time begins in response to Kelvin-Helmholtz and especially to Rayleigh-Taylor instabilities along the forward bullet surface. For dense bullets this happens before the bullet is stopped by ram pressure. According to our simple model for synchrotron emission from relativistic electrons accelerated and transported within the flows, that emission increases rapidly as the bullet begins to fragment, when it is strongly dominated by field enhancement in sheared flows. Synchrotron emission from the acceleration region within the bow shock is, by contrast, much weaker.

Jones, T. W.↗

NASA NTRS2005

Water as a matrix for life

Life is based on non-covalent interactions. They might be either specific (enzyme-substrate interactions, selective ion transport) or nonspecific (lipid-lipid and lipid-protein interactions needed for membrane integrity, fusion and division). Their strength needs to be properly tuned, and this is mediated by the solvent. If interactions are too weak, there might be undesired response to natural fluctuations of physical and chemical parameters. If they are too strong it could impede kinetics and energetics of cellular processes. Thus, the solvent must allow for balancing these interactions. Physical and chemical properties of solvent provide strong constraints for life. Water exhibits a remarkable trait that it promotes both solvophobic and solvophilic interactions. Solvophobic interactions; related to high dielectric constant of the solvent) are necessary for self-organization of matter whereas solvophilic interactions are needed to ensure solubility of polar species. Water offers a large temperature domain of stable liquid and the characteristics hydrophobic effects are a consequence of the temperature in sensitivity of essential properties of its liquid state. Water, however, is not the only liquid with these favorable properties. I will compare in detail properties of water and other pure liquids or their mixtures that have a high dielectric constant and simultaneously support self-organization. I will also discuss properties of water that are unfavorable to life (e.g. its chemical activity against polymerization reactions) and close with summarizing what are alternatives to water as a matrix of life in space.

Pohorille, Andrew↗

NASA NTRSDate not supplied

Enabling Mission Flexibility to Battery Driven Deep Space Endeavors With Generalized Battery-Health-Monitoring Using Physics-Based and Data-Driven Reduced-Order Models

The needs and requirements for an electrochemical energy storage for deep space exploration is well explored. It is often understood that different mission sites and environmental conditions require different battery chemistries or technologies. Additionally, various engineering solutions are deployed to overcome specific chemical challenges. One often overlooked need is the “health” monitoring of an electrochemical storage system. The term generalized health monitoring, as envisioned in this work, refers to the monitoring of various aspects such as electrode health, electrolyte health, reaction pathway health, cooling system health, sensor health, and BMS health [1]. Generalized health monitoring allows mission leads, engineers, and scientists to incorporate flexibility in mission designs, make on-the-fly mission changes, and extend the duration of science missions. Moreover, it enables automation and data-driven decision-making without compromising safety and performance. Recently, our group developed a hierarchy of thermal reduced-order models (TROM) by combining a physics-based modeling approach and data-driven model reduction techniques applied to flight data [2]. The resulting TROMs were found to be not only accurate but also identifiable from the flight data. Consequently, the coefficient of variance of the model parameters is small over the course of hundreds of flights, allowing for monitoring the parameter evolution trajectories as the battery ages and degrades. These parameters constitute the metrics of the generalized health of a battery. Monitoring their evolution allows such models to be used for anomaly detection and prognostics, improving early detection of abnormal behavior and thus enabling timely maintenance, longer battery life, and enhanced battery safety. For this presentation, the practicality of the thermal model will be validated on a pack of 14cells under various topology configurations such as 1S14P, 2P7S, 7S2P, and 1P14S. It is well known that manufacturing and non-uniform aging lead to variability in the performance of a cell, which is exacerbated by cell balancing during active load. Additionally, in extreme scenarios, the paramount objective is to complete the mission, regardless of the stresses on the battery. Topology-induced balancing issues further stress the battery. The goal of this study is to determine if the noise (identifiability) in the reduced-order thermal model parameters is sensitive to topology, cell spacing, cooling strategy, and manufacturing or age variability. The variability in cells is considered by assuming a multimodal distribution for microscopic parameters of a cell (such as porosity, tortuosity, reaction kinetics, volumetric thermal conductivity, and volumetric heat capacity). The compounded effect of manufacturing variability, topological selection, cooling strategies, and cell balancing ages each cell in a battery differently. The study aims to clarify whether the challenge in extracting maximum information depends on the minimum number of sensors or models used for data extraction.

Automation↗