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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 775 records · Page 43

Physical Interpretation of Early Battery Life Prediction Models

Early battery life prediction models are most useful for R&D if they help us understand the early changes in battery electrochemical response that correspond with long-term degradation and failure. Linear regression models such as Fused lasso and Partial Least Squares can fit coefficients directly to high-dimensional electrochemical data like capacity-voltage and ΔV–state-of-charge, i.e., Q(V) and ΔV(SOC) curves, learning coefficients that can be physically interpreted. We leverage the ISU-ILCC battery aging data set to learn high-dimensional coefficients for early battery life prediction from traditional slow-rate capacity check data, demonstrating learning on Q(V), d Q· d V −1 , and ΔV(SOC) curves. A thorough study on the dependence of coefficient values on train/test size and data preprocessing methods is made, demonstrating the reliability of high-dimensional regression approaches unless very small amounts of data are used for model training. For this data set, coefficients from Q(V) and d Q· d V −1 models highlight changes in electrode stoichiometry due to lithium loss, while ΔV(SOC) coefficients highlight changes in positive electrode diffusivity due to particle cracking as well as electrode stoichiometry shifts. By directly interpreting the coefficients of a regression model, we make physical insights into battery degradation mechanisms without requiring the assumptions of traditional battery data analysis methods.

25 ENERGY STORAGE↗

Vanderbilt CMS Heavy-Ion Tier-2 Facility (Final Report)

The CMS experiment at the LHC at CERN in Geneva, Switzerland spends a portion of its running time colliding heavy ions. These heavy ion collisions are a key probe of a state of matter known as a Quark Gluon Plasma, which is a state of matter found in the very early universe 10s of microseconds after the big bang. These collision data are recorded by the CMS experiment and then undergo several stages of refinement to extract physics properties of the collisions from the raw data recorded by the various detector subsystems in CMS. In addition, copies of these datasets are stored on tape archival storage for data preservation. This award funds the deployment, maintenance, and operation of a computing facility at Vanderbilt University which processes, stores, and analyzes these collision data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Surviving Under Pressure: The Role of Solvent, Crystal Size, and Morphology During Pelletization of Metal–Organic Frameworks

As metal–organic frameworks (MOFs) gain traction for applications, such as hydrogen storage, it is essential to form the as-synthesized powder materials into shaped bodies with high packing densities to maximize their volumetric performance. Mechanical compaction, which involves compressing the materials at high pressure, has been reported to yield high monolith density but often results in a significant loss in accessible porosity. Herein, we sought to systematically control (1) crystal size, (2) solvation, and (3) compacting pressure in the pelletization process to achieve high packing density without compromising the porosity that makes MOFs functional. It was determined that solvation is the most critical factor among the three factors examined. Solvation that exceeds the pore volume prevents the framework from collapsing, allowing for porosity to be maintained through pelletization. Higher pelletization pressure results in higher packing density, with extensive loss of porosity being observed at a higher pressure if the solvation is below the pore volume. Lastly, we observed that the morphology and size of the MOF particles result in variation in the highest achievable packing efficiency, but these numbers (75%) are still greater than many existing techniques used to form MOFs. Furthermore, we concluded that the application of pressure through pelletization is a suitable and widely applicable technique for forming high-density MOF-monoliths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Achieving High Stability and Performance in P2-Type Mn-Based Layered Oxides with Tetravalent Cations for Sodium-Ion Batteries

We report P2-type sodium-manganese-based layered cathodes, owing to their high capacity from both cationic and anionic redox, are a potential candidate for Na-ion batteries to replace Li-ion technology in certain applications. Still, the structure instability originates from irreversible oxygen redox at high voltage remains a challenge. Here, a high sustainability cobalt-free P2- Na 0.72 Mn 0.75 Li 0.24 X 0.01 O 2 (X= Ti/Si) cathode is developed. The outstanding capacity retention and voltage retention after 150 cycles are obtained in Na half-cells. Our finding shows Ti locates on the surface while Si diffuses to the bulk of the particles. Thus, Ti can act as protective layer that alleviate side reactions in carbonate-based electrolyte. Meanwhile, Si can regulate the local electronic structure and suppress oxygen redox activities. Notably, full-cells with hard carbon (≈300-335 Whkg -1 based on the cathode mass) deliver the capacity retention of 83% for P2- Na 0.72 Mn 0.75 Li 0.24 Si 0.01 O 2 and 66% for P2-Na 0.72 Mn 0.75 Li 0.24 Ti 0.01 O 2 after 500 cycles; this electrochemical stability is the best compared to other reported cathodes based on oxygen redox at present. The superior cycle performance also stems from the ability to inhibit microcracking and planar gliding within the particles. Altogether, this finding offers new composition towards developing high performance low-cost cathodes for Na-ion batteries and highlights the unique role of Ti/Si ions.

25 ENERGY STORAGE↗

The Evolution of LiNi 0.5 Mn 0.3 Co 0.2 O 2 Particle Damage from Fast Charging in Optimized, Full Li-Ion Cells

Fast charging batteries are critical to the widespread adoption of electric vehicles to compete with refueling times of combustion-based vehicles. In the near term, adapting current commercial battery technologies to perform better under fast charging conditions through engineering optimizations will greatly expedite the process while exploratory fast-charging electrode materials are being pursued. To do so, the degradation modes in optimized Li-ion batteries need to be completely explored to understand fast charging limits while maintaining a high energy density and a long cycle life. While lithium plating on graphite still remains a challenge, cathode degradation also plays a key role in battery performance. In this work, we used nano- and micro-X-ray computed tomography to characterize the mechanical degradation of LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC532) in optimized Li-ion batteries cycled at three rates, 1C, 6C, and 9C, and at different stages of cycle life, 225 and 600 cycles. We report despite using a conservative upper voltage cutoff limit aimed to minimize extensive cathode degradation, higher charging rates and increased cycling caused the polycrystalline NMC532 particles to fracture and pulverize, which likely drives cathode capacity fade and contributes to the decrease in overall cell performance.

25 ENERGY STORAGE↗

Electrochemical Sodiation Mechanism in Magnetite Nanoparticle-Based Anodes: Understanding of Nanoionics-Based Sodium Ion Storage Behavior of Fe 3 O 4

We report electrochemical ion storage behaviors of Fe 3 O 4 nanoparticles, as a representative transition metal oxide for an environmentally benign and low-cost anode for a sodium-ion battery, are thoroughly investigated through a combination of electrochemical analysis and diagnostics of Fe 3 O 4 electrode cells, X-ray-based and spectroscopic analysis of material structure evolution as functions of depth of discharge (DoD) and state of charge (SoC), and first principle modeling. The gravimetric capacity is found to be 50 mA h/g for bulk Fe 3 O 4 (50 nm average crystallite size) and 100 mA h/g--about a tenth of the theoretical prediction for complete conversion--for Fe 3 O 4 nanoparticles (8.7 nm average particle size), respectively. A fundamental and mechanistic study of material evolution as functions of DoD and SoC shows that Fe 3 O 4 does not allow electrochemical incorporation of Na + ions into the empty cation positions of the inverse spinel structure, leading to our assertion that electrochemical intercalation of Na + ions to conversion of the Fe 3 O 4 anode in sodium-ion batteries is nonviable. A density functional theory investigation points to the impracticality of the intercalation of Na + ions into Fe 3 O 4 and further validates our experimental findings. We propose several possible mechanisms corresponding to the observed low capacity, including formation of solid electrolyte interphases with unfavorable properties and adsorption of Na + ions onto surfaces of nanoparticles and/or at heterointerfaces in Fe 3 O 4 composite electrodes in a NaPF 6 -based electrolyte system.

25 ENERGY STORAGE↗

Phase Field Modeling of Pressure Induced Densification in Solid Electrolytes

Adoption of dense and homogeneous solid electrolytes can possibly mitigate the propagation of lithium dendrites and enable lithium metal anodes. Application of external pressure helps to minimize the sintering temperature in oxide ceramics and can potentially densify softer sulfide electrolytes even under room temperature conditions. Here, a previously developed phase field-based computational scheme for predicting the high-temperature sintering-induced densification of oxide ceramic solid electrolytes is extended in the present context to capture the influence of external pressure for densifying solid electrolytes. Two different bulk deformation mechanisms, namely, "reorganization" and "creep deformation," are dominant under external pressure, which is different from the surface and grain-boundary diffusion-induced densification of solid electrolytes that occurs during high temperature sintering. External pressure also increases the points of contact between the particles, which further enhances the propensity of diffusion-induced sintering process. Results obtained from simulations indicate that densification under external pressure is independent of the solid electrolyte particle morphology. Finally, a phase map is generated between applied pressure and temperature for achieving complete densification of oxide ceramics, which can possibly guide the synthesis of thin and dense solid electrolyte separators.

25 ENERGY STORAGE↗

Neutron imaging the spatial progression of chemical oxidation of lithium-ion cathode material in a packed bed reactor

Emerging electrochemical systems relevant to energy applications including redox targeted flow batteries rely on chemical redox of solid electroactive materials using dissolved redox couples. One configuration to facilitate contact between the redox shuttles and solid material which is volume efficient is a packed bed reactor. While methods have been reported to assess the overall progression by analysis of the packed bed reactor effluent, herein analysis of the spatial progression of the chemical redox will be reported. Combination of neutron and x-ray tomography enabled assessing the pore and particle structure in the packed bed reactor and the spatial homogeneity of the reaction at different overall extents of conversion of the reactor bed. Finally, these characterization tools provide methods to probe the chemical redox processes occurring within the reactor environment.

25 ENERGY STORAGE↗

Design of electron storage ring for high-energy EIC cooling

We present a possible layout for an the Electron-Ion Collider electron cooler based on a storage ring which employs a wiggler section for the cooling of the electrons through radiation damping. We describe the optics, first and second order chromaticity correction and calculate the dynamic aperture. Finally, we estimate the damping times of the ion in EIC.

43 PARTICLE ACCELERATORS↗

Pulsed Magnet Power Systems at NSLS-II

The National Synchrotron Light Source - II (NSLS-II) is a 3 GeV X-ray user facility with 29 beamlines. The NSLS-II pulsed power system consists of an event generator for timely injection and extraction of beam in the transport line from linac to booster at 170 MeV, and from booster to storage ring at 3 GeV. We will discuss current pulsed power systems and the future upgrades/improvements on those systems.

43 PARTICLE ACCELERATORS↗

Performance Improvements of the Griffin Solvers in FY24

The Griffin code is a MOOSE-based reactor physics application jointly developed by Idaho National Laboratory and Argonne National Laboratory under the Department of Energy Office of Nuclear Energy Nuclear Energy Advanced Modeling and Simulation Program. This fiscal year, we have made significant efforts to improve the performance of transport solver options and cross-section generation for the efficient use of Griffin in advanced reactor applications. For the HFEM-PN solver, the residual evaluations of HFEM kernels were optimized by utilizing the pre- computed averaged cross sections for individual elements. Numerical integration involving the evaluation of basis functions at quadrature points was bypassed by facilitating precomputed element mass matrices for response matrices. Red-black iterations were improved by introducing a new generalized minimum residual based solver. The memory usage of response matrix storage was significantly reduced by applying basis function rotations on interfaces and calculating volumetric odd-parity moments on the fly. Additionally, the adjoint flux and transient calculation capabilities of the HFEM-PN solver were successfully implemented and verified using the TWIGL benchmark problem. For the DFEM-SN solver, memory footprint and computation time were significantly reduced by not treating angular flux vectors as the MOOSE nonlinear system vectors. Specifically for IQS, scalar adjoint weighting was introduced to further eliminate angular adjoint flux storage in the MOOSE auxiliary system. It was demonstrated through the three-dimensional Advanced Burner Test Reactor core problem that the memory usage for transient calculations with the IQS method was reduced by over 7.5× compared to before the optimizations. For the self-shielding application programming interface, a new double-heterogeneity treatment method, named the Bell Function-Based Analytic Two-Region Slowing Down Method, was developed to efficiently flux-volume homogenize TRISO particles with the matrix. Additionally, optimizations were made to hyper- fine group (HFG) slowing down calculations by pretabulating collision probability coefficients and grouping isotopes, significantly reducing the computational time for calculating scattering sources per HFG. Lastly, the pin power reconstruction module was extended to account for temporal behavior in a microreactor analysis problem, specifically for a control drum transient. Verification tests for each of these improvements demonstrated significant performance enhancements and memory reduction.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

IOTA Run 2 Beam Dynamics Studies in Nonlinear Integrable Systems

Nonlinear integrable optics is a promising design approach for suppressing fast collective instabilities. To study it experimentally, a new storage ring, the Integrable Optics Test Accelerator (IOTA), was built at Fermilab. IOTA has recently completed its second scientific run, incorporating many hardware and instrumentation improvements. This report presents the results of the two integrable optics experiments - the quasi-integrable Henon-Heiles octupole system and the fully integrable Danilov-Nagaitsev system. We demonstrate tune spread and dynamic aperture in agreement with tracking simulations, and a stable crossing of the integer resonance. Based on recovered single-particle phase space dynamics, we show improved invariant jitter consistent with intended effective Hamiltonian. We conclude by outlining future plans and efforts towards proton studies and larger designs.

43 PARTICLE ACCELERATORS↗

Electron cloud predictions for the Hadron Storage Ring of the Electron-Ion Collider and planned mitigations

This paper reports on a collection of electron cloud studies to determine the electron cloud threshold for different sections along the beampipe of the Hadron Storage Ring (HSR) for the Electron-Ion Collider (EIC), presents the results of a study of the interaction of the beam with the electron clouds, and discusses the limitation of potential solutions like scrubbing and Landau damping.

43 PARTICLE ACCELERATORS↗

Enhanced quantum state transfer by circumventing quantum chaotic behavior

The ability to realize high-fidelity quantum communication is one of the many facets required to build generic quantum computing devices. In addition to quantum processing, sensing, and storage, transferring the resulting quantum states demands a careful design that finds no parallel in classical communication. Existing experimental demonstrations of quantum information transfer in solid-state quantum systems are largely confined to small chains with few qubits, often relying upon non-generic schemes. Here, by using a superconducting quantum circuit featuring thirty-six tunable qubits, accompanied by general optimization procedures deeply rooted in overcoming quantum chaotic behavior, we demonstrate a scalable protocol for transferring few-particle quantum states in a two-dimensional quantum network. These include single-qubit excitation, two-qubit entangled states, and two excitations for which many-body effects are present. Our approach, combined with the quantum circuit’s versatility, paves the way to short-distance quantum communication for connecting distributed quantum processors or registers, even if hampered by inherent imperfections in actual quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Search for Neutron to Mirror Neutron Oscillation Using Neutron Electric Dipole Moment Measurements

Baryon number violation is a key ingredient of baryogenesis. It has been hypothesized that there could also be a parity-conjugated copy of the standard model particles, called mirror particles. The existence of such a mirror universe has specific testable implications, especially in the domain of neutral particle oscillation, viz. the baryon number violating neutron to mirror-neutron (n−n′) oscillation. Consequently, there were many experiments that have searched for n−n′ oscillation, and imposed constraints upon the parameters that describe it. Recently, further analysis on some of these results have identified anomalies which could point to the detection of n−n′ oscillation. All the previous efforts searched for n−n′ oscillation by comparing the relative number of ultracold neutrons that survive after a period of storage for one or both of the two cases: (i) comparison of zero applied magnetic field to a non-zero applied magnetic field, and (ii) comparison where the orientation of the applied magnetic field was reversed. However, n−n′ oscillations also lead to variations in the precession frequency of polarized neutrons upon flipping the direction of the applied magnetic field. Precession frequencies are measured, very precisely, by experiments searching for the electric dipole moment. For the first time, we used the data from the latest search for the neutron electric dipole moment to constrain n−n′ oscillation. After compensating for the systematic effects that affect the ratio of precession frequencies of ultracold neutrons and cohabiting 199Hg-atoms, chief among which was due to their motion in non-uniform magnetic field, we constrained any further perturbations due to n−n′ oscillation. We thereby provide a lower limit on the n−n′ oscillation time constant of τnn′/|cos(β)|>5.7s,0.36T′

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ceramic encapsulated metal phase change material for high temperature thermal energy storage

Thermal energy storage (TES) is a broad-based technology for reducing CO₂ emissions and advancing concentrating solar, fossil, and nuclear power through improvements in efficiency and economics. Phase change materials (PCMs) are of interest as TES media because of their ability to store large amounts of heat in relatively small volumes. The volume expansion during a phase change, typically between a solid and liquid, can cause breakage of protective coatings. This paper reports on the fabrication of a ceramic encapsulated metal (CEM) high temperature TES technology using a rotary calcining furnace and a fluidized bed chemical vapor deposition coating technique. Aluminum beads were chosen as the PCM because Al has a high melting point (660 °C), low cost, high heat of fusion, and an ability to form a thin, strong alumina layer capable of supporting the Al melt for subsequent processing. Quite remarkably, this study shows that 1 mm diameter Al can be fluidized up to at least 1500 °C in an appropriate atmosphere while maintaining a spheroid geometry. This allowed for producing a first of a kind CEM whereby Al particles were encapsulated in pyro-carbon (PyC) and high purity, dense chemical vapor deposited SiC. The CEM with a PyC only coating was exposed to thermal cycling to test the performance with a differential scanning calorimeter; the melting point and latent heat were measured to be 648.4 ± 2.8 °C and 293.3 ± 6.2 J/g respectively. It was demonstrated that the CEM design is possible to produce, laying the foundation for manufacturing of high temperature, tunable, TES media.

25 ENERGY STORAGE↗