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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Fuel–shell mix and yield degradation in kinetic shock-driven inertial confinement fusion implosions

Fuel–shell mix in kinetic plasma conditions is probed using nuclear and x-ray self-emission in shock-driven, D 3 He-gas-filled inertial confinement fusion implosions. As initial gas fill density decreases, measured nuclear yields and ion temperatures are lower than expected as compared to radiation-hydrodynamic simulations. Spatially and temporally resolved x-ray emissions indicate significant mixing at the fuel–shell interface in implosions with low initial gas fill density. In conclusion, this observed fuel–shell mix introduces a substantial amount of shell ions into the center of the implosion prior to and during shock flash and is the key mechanism needed in the kinetic-ion simulations to match experimental nuclear yields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Construction of St. Benedict

The Superallowed Transition Beta-Neutrino Decay Ion Coincidence Trap (St. Benedict) is currently under construction at the University of Notre Dame Nuclear Science Laboratory. It is designed to measure the beta-neutrino angular correlation parameter in superallowed mixed beta-decay transitions between mirror nuclei in order to extract the Fermi-to-Gamow Teller mixing ratio and test theoretical corrections entering in the determination of the V ud element of the Cabibbo–Kobayashi–Maskawa quark mixing matrix. St. Benedict includes a large volume gas catcher to thermalize the radioactive ion beam from TwinSol, a differentially-pumped extraction system, a radiofrequency quadrupole ion cooler and buncher, and a Paul trap for the observation and detection of the β decay products. Finally, the status of each of these components will be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Surface and Bulk Stabilization of Silicon Anodes with Mixed-Multivalent Additives: Ca(TFSI) 2 and Mg(TFSI) 2

Here, silicon is drawing attention as the upcoming anode material for the next generation of lithium-ion batteries due to its higher capacity compared to commercial graphite. However, silicon anions formed during lithiation are highly reactive with binder and electrolyte components creating an unstable SEI layer and limiting the calendar life of silicon anodes. The reactivity of lithium silicide and the formation of an unstable SEI layer is mitigated by utilizing the use of a mixture of Ca and Mg multivalent cations as an electrolyte additive for Si anodes to improve their calendar life. The effect of mixed salts on the bulk and surface of silicon anodes was studied by multiple structural characterization techniques. Ca and Mg ions in the electrolyte formed relatively thermodynamically stable quaternary Li-Ca-Mg-Si Zintl phases in an in-situ fashion and more stable and denser SEI layer on the Si particles. These in turn protect silicon particles against side reactions with electrolytes in a coin cell. The full cell with the mixed cation electrolyte demonstrates enhanced calendar life performance with lower measured current and current leakage than that of the baseline electrolyte due to reduced side reactions. Electron Microscopy, HRXRD, and solid-state NMR results showed that electrodes with mixed cations tended to have less cracking on the electrode surface compared to Si electrodes with Gen2 + FEC and the presence of mixed cations enhances cation migration and formation of quaternary Zintl phases stabilizing bulk and forming a more stable SEI.

25 ENERGY STORAGE↗
DOE OSTI2021

Structural and electronic properties of the first iridium containing mixed B-site spinel oxide: Cu [ Ir 1.5 Cu 0.5 ] O 4

Geometrically frustrated systems populated with large spin-orbit coupled ions are an ideal setting for the exploration of novel exotic states of matter. In this study we present an example of iridium on a mixed B-site spinel oxide structure: Cu [ Ir 1.498 ( 2 ) Cu 0.502 ( 2 ) ] O 4 . Synchrotron XRD refinements reveal a face-centered-cubic structure with space group F d 3 ¯ m and mixed Cu-Ir site disorder within the B 2 O 4 rocksalt substructure. Electrical properties reveal a metallic state within the 50–600-K range with a Kondo effect at T < 50 K . X-ray absorption spectroscopy (XAS) measurements show a mixed Cu 1 + / 2 + and Ir 3 + / 4 + charge partitioned picture, which suggests a metallic/band description with reduced on-site Coulomb interactions. Spin-glass-like freezing is seen at T g = 49 K , and the hysteresis behavior for T > T g resembles that of a strongly frustrated magnet. DFT calculations show sizable hybridization between the Cu 3 d and Ir 5 d states with an effective mixed Ir 3 + / 4 + charge partitioned picture, supporting the electronic and XAS results.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Site Mixing for Engineering Magnetic Topological Insulators

The van der Waals compound, MnBi 2 Te 4 , is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall effect. However, intrinsic structural imperfections lead to bulk conductivity, and the roles of magnetic defects are still unknown. With higher concentrations of the same types of magnetic defects, the isostructural compound MnSb 2 Te 4 is a better model system for a systematic investigation of the connections among magnetism, topology, and lattice defects. In this work, the impact of antisite defects on the magnetism and electronic structure is studied in MnSb 2 Te 4 . Mn-Sb site mixing leads to complex magnetic structures and tunes the interlayer magnetic coupling between antiferromagnetic and ferromagnetic. The detailed nonstoichiometry and site mixing of MnSb2Te4 crystals depend on the growth parameters, which can lead to ≈40% of Mn sites occupied by Sb and ≈15% of Sb sites by Mn in as-grown crystals. Single-crystal neutron diffraction and electron microscopy studies show nearly random distribution of the antisite defects. Band structure calculations suggest that the Mn-Sb site mixing favors a ferromagnetic interlayer coupling, consistent with experimental observation, but is detrimental to the band inversion required for a nontrivial topology. Overall, our results suggest a long-range magnetic order of Mn ions sitting on Bi sites in MnBi 2 Te 4 . The effects of site mixing should be considered in all layered heterostructures that consist of alternating magnetic and topological layers, including the entire family of MnTe(Bi 2 Te 3 )n, its Sb analogs, and their solid solution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Collision-energy dependence of deuteron cumulants and proton-deuteron correlations in Au+Au collisions at RHIC

We report the first measurements of cumulants, up to 4th order, of deuteron number distributions and proton-deuteron correlations in Au+Au collisions recorded by the STAR experiment in phase-I of Beam Energy Scan (BES) program at the Relativistic Heavy Ion Collider. Deuteron cumulants, their ratios, and proton-deuteron mixed cumulants are presented for different collision centralities covering a range of center-of-mass energy per nucleon pair $\sqrt{s_{NN}} = 7.7$ to 200 GeV. It is found that the cumulant ratios at lower collision energies favor a canonical ensemble over a grand canonical ensemble in thermal models. An anti-correlation between proton and deuteron multiplicity is observed across all collision energies and centralities, consistent with the expectation from global baryon number conservation. The UrQMD model coupled with a phase-space coalescence mechanism qualitatively reproduces the collision-energy dependence of cumulant ratios and proton-deuteron correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Detailed Characterization of Vitrinite-Rich Subbituminous and Bituminous Coals for Utilization in Carbon Fiber Precursor Production

Chemical structures of candidate coals (one subbituminous coal from the Powder River Basin and three bituminous Eastern US coals) were examined for potential low-cost carbon fiber precursor production. Here, the structural evaluation examined the carbon skeleton ( 13 C nuclear magnetic resonance (NMR) and high-resolution transmission electron microscopy (HRTEM)), the heteroatom functionality (X-ray photoelectron spectroscopy (XPS) Fourier transform infrared spectroscopy (FTIR) and NMR), the structural ordering and distribution of PAH sizes (HRTEM), and an estimation of the molecular weight distribution (laser desorption ionization mass spectrometry, LDIMS). The molecular compositional distributions were also evaluated for a mixed solvent extract (atmospheric pressure photoionization, 21 T Fourier transform ion cyclotron resonance mass spectrometry, FT-ICR MS). Significant structural differences existed between the subbituminous and bituminous coals, as expected with coalification (with the bituminous coals having a higher carbon content, lower oxygen content, higher aromaticity values, larger cluster sizes, and so forth). While the bituminous coals were similar in structure (close in rank with Blue Gem being hvAb and the rest being hvBb), structural differences were still evident. Specifically, structural similarities were evident for the average properties of Herrin and Springfield coals: same rank, similar moisture, and volatile matter yields, along with similar aromaticity and carbon and hydrogen content. However, significant structural differences were observed at the molecular level by 21 T FT-ICR MS, which showed that the Springfield coal was structurally more complex. Specifically, 21740, 16931, 30190, and 12982 unique elemental compositions were identified for the Monarch, Herrin, Springfield, and Blue Gem coals, further illustrating the complexity of the coal.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Solid-State Transformation of Uranyl Peroxide Materials through High-Level Irradiation

The solid-state transformation of sodium uranyl triperoxide (Na 4 (UO 2 )(O 2 ) 3 ·9H 2 O, NaUT) to sodium uranyl tricarbonate (Na 4 (UO 2 )(CO 3 ) 3 ) by radiolysis was observed for the first time. The exposure of NaUT to 3 MGy gamma irradiation resulted in partial breakdown of the peroxides forming a mixed peroxide and carbonate species. The effects of He-ion irradiation on NaUT were also investigated up to 225 MGy using both hydrated argon and dry argon. The complete conversion to the uranyl tricarbonate phase by 56 MGy was done using hydrated argon, while dry argon did not fully convert showing the importance of water in the system. He-ion irradiated NaUT samples all convert to the tricarbonate phase with time in air post radiation exposure. This transition was monitored via Raman spectroscopy, infrared spectroscopy (IR), and powder X-ray diffraction (PXRD) to further confirm the identity of the final product as the sodium uranyl tricarbonate, čejkaite. Furthermore, this transformation outlines a mechanism for the mobility of uranyl in natural environments and in the Hanford tanks.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Surface Energies and Structure of Salt–Brine Interfaces

Permeability of salt formations is controlled by the equilibrium between the salt–brine and salt–salt interfaces described by the dihedral angle, which can change with the composition of the intergranular brine. In this work, classical molecular dynamics (MD) simulations were used to investigate the structure and properties of the salt–brine interface to provide insight into the stability of salt systems. Mixed NaCl–KCl brines were investigated to explore differences in ion size on the surface energy and interface structure. Nonlinearity was noted in the salt–brine surface energy with increasing KCl concentration, and the addition of 10% KCl increased surface energies by 2–3 times (5.0 M systems). Size differences in Na+ and K+ ions altered the packing of dissolved ions and water molecules at the interface, impacting the surface energy. Additionally, ions at the interface had lower numbers of coordinating water molecules than those in the bulk and increased hydration for ions in systems with 100% NaCl or 100% KCl brines. Ultimately, small changes in brine composition away from pure NaCl altered the structure of the salt–brine interface, impacting the dihedral angle and the predicted equilibrium permeability of salt formations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Microphysics of liquid water in sub-10 nm ultrafine aerosol particles

Abstract. Ultrafine aerosol particles with sizes smaller than 50 nm have been shown in recent studies to serve as a large source of cloud condensation nuclei that can promote additional cloud droplet formation under supersaturation conditions. Knowledge of the microphysics of liquid water in these droplets remains limited, particularly in the sub-10 nm particle size range, due to experimental and theoretical challenges associated with the complexity of aerosol components and the small length scales of interest (e.g., difficulty of precisely sampling the liquid–air interface, questionable validity of mean-field theoretical representations). Here, we carried out molecular dynamics (MD) simulations of aerosol particles with diameters between 1 and 10 nm and characterized atomistic-level structure and water dynamics in well-mixed and phase-separated systems with different particle sizes, NaCl salinities, and pimelic acid (PML) organic surface loadings as a function of distance from the time-averaged Gibbs dividing interface or instantaneous water–air interface. We define a sphericity factor (ϕ) that can shed light on the phase-mixing state of nanodroplets, and we reveal an unexpected dependence of mixing state on droplet size. Our results also evidence an ion concentration enhancement in ultrafine aerosols, which should modulate salt nucleation kinetics in sub-10 nm droplets, and provide detailed characterization of the influence of droplet size on surface tension and on water self-diffusivity near the interface. Analysis of water evaporation free energy and water activity demonstrates the validity of the Kelvin equation and Köhler theory at droplet sizes larger than 4 nm under moderate salinities and organic loadings and the need for further extension to account for ion concentration enhancement in sub-10 nm aerosols, droplet-size-dependent phase separation effects, and a sharp decrease in the cohesiveness of liquid water in sub-4 nm droplets. Finally, we show that an idealized fractional surface coating factor (fs) can be used to categorize and reconcile water accommodation coefficients (α*) observed in MD simulations and experimental results in the presence of organic coatings, and we resolve the droplet size dependence of α*.

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

Numerical simulations of three-dimensional ion crystal dynamics in a Penning trap using the fast multipole method

We simulate the dynamics, including laser cooling, of three-dimensional (3-D) ion crystals confined in a Penning trap using a newly developed molecular dynamics-like code. The numerical integration of the ions’ equations of motion is accelerated using the fast multipole method to calculate the Coulomb interaction between ions, which allows us to efficiently study large ion crystals with thousands of ions. In particular, we show that the simulation time scales linearly with ion number, rather than with the square of the ion number. By treating the ions’ absorption of photons as a Poisson process, we simulate individual photon scattering events to study laser cooling of 3-D ellipsoidal ion crystals. Initial simulations suggest that these crystals can be efficiently cooled to ultracold temperatures, aided by the mixing of the easily cooled axial motional modes with the low frequency planar modes. In our simulations of a spherical crystal of 1000 ions, the planar kinetic energy is cooled to several millikelvin in a few milliseconds while the axial kinetic energy and total potential energy are cooled even further. This suggests that 3-D ion crystals could be well suited as platforms for future quantum science experiments.

Zaris, John (ORCID:0009000196476323)↗
DOE OSTI2025

Investigating the effect of screen-printed structured graphite electrodes with low tortuosity for high-capacity and fast-charging lithium-ion batteries

A flexible screen-printed graphite electrode was fabricated as an anode for developing fast-charging lithium-ion batteries with low tortuosity. A homogenous anode ink was prepared by mixing graphite as the active material, carbon black (C45) as the conductive additive, and polyvinylidene fluoride (PVDF) as the binder in N-Methyl-2-pyrrolidone (NMP) solvent. The ink was deposited on a flexible copper foil via a stainless-steel screen consisting of an array of pores, that act as secondary pore networks (SPNs), using the screen-printing process. Lithium-ion battery half-cells were assembled using the printed graphite anode, lithium metal foil as the counter electrode, and 1.2 M lithium hexafluorophosphate (LiPF 6 ) in ethyl carbonate: ethyl methyl carbonate (EC: EMC = 3:7) as the electrolyte. The effect of SPNs on the cell performance was investigated by performing formation, rate and cycling tests on the assembled cells, at different C-rates. It was observed that the cells consisting of SPNs with a pore size of 100 μm and edge-to-edge distance of 100 μm between the pores exhibited significantly higher specific capacities of 168 and 129 mAh/g when compared to reference cells without SPNs, which had capacities of 120 and 85 mAh/g, at high C-rates of 4 C and 6 C, respectively. The cells with SPNs also demonstrated excellent cycling performance with ~ 95% capacity retention after 100 cycles at 2 C.

Fast charging lithium-ion battery↗
DOE OSTI2024

Tuning Catalytically Active Single Sites in Nonstoichiometric, Mixed Metal Oxides for Oxygen Electrocatalysis (Final Technical Report)

The objective of the proposed work is to employ controlled synthesis, advanced characterization, detailed electrochemical testing and theoretical calculations to develop a framework that would guide the design of robust, non-stoichiometric mixed metal oxides for oxygen electrocatalysis. In this research plan, we focus around the idea of tuning the metal ion composition and environment to create single atom centers with the utmost electrocatalytic activity. We hypothesized that tuning the cationic sites in nonstoichiometric mixed metal oxides will lead to single 4d/5d metal surface sites with optimal catalytic activity for low temperature oxygen reduction (ORR) and oxygen evolution (OER) at solid/liquid interfaces. We will focus on different crystal structures of these oxides including Ruddlesden-Popper (R-P) oxides, simple perovskites and pyrochlores due to their flexibility in accommodating different metal cation dopants, and the fact that they represent variations in the cationic arrangements in non-stoichiometric mixed metal oxide structures, which will lead to an understanding of how bulk crystal structure effects catalytic activity and stability of these systems.

08 HYDROGEN↗
DOE OSTI2021

Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb 9 O 25

The Wadsley–Roth compound PNb 9 O 25 is a promising fast charging lithium ion battery anode material with high operating voltage to prevent solid electrolyte interface formation. Here, in this work, we present potentiometric entropy measurements featuring signatures of semiconductor-to-metal transition and intralayer ordering upon lithiation in the anode material PNb 9 O 25 that could not be observed with in situ X-ray diffraction. In addition, the instantaneous heat generation rates at the PNb 9 O 25 working electrode and at the lithium metal counter electrode during galvanostatic cycling were measured individually for the first time by operando isothermal calorimetry. The heat generation rate decreased at the PNb 9 O 25 electrode upon lithiation due to the decrease in electrical resistivity caused by the semiconductor-to-metal transition observed in potentiometric entropy measurements. Furthermore, the heat generation rate at the lithium metal electrode was positive during delithiation due to the exothermic plating of Li + ions on the lithium metal counter electrode associated with dendrite formation. Furthermore, calorimetric measurements established that the entropy change dominated the reversible heat generation rate at each electrode. Finally, the contribution of enthalpy of mixing was relatively small even at high C-rates thanks to the high Li + ion mobility in PNb 9 O 25 confirming its promises as a fast charging anode material.

25 ENERGY STORAGE↗
DOE OSTI2020

ILAW Glass Ion-Exchange Rate Testing (Final Report FY2020)

About 50 million gallons of high-level mixed waste is currently stored in underground tanks at The United States Department of Energy’s (DOE’s) Hanford site in the State of Washington. The Hanford Tank Waste Treatment and Immobilization Plant (WTP) will provide DOE’s Office of River Protection (ORP) with a means of treating this waste by vitrification for subsequent disposal. The tank waste will be separated into low- and high-activity waste fractions, which will then be vitrified respectively into Immobilized Low Activity Waste (ILAW) and Immobilized High-Level Waste (IHLW) products. The ILAW product will be disposed of in an engineered facility – the Integrated Disposal Facility (IDF) – on the Hanford site, while the IHLW product will be directed to the national deep geological disposal facility for high-level nuclear waste. The ILAW and IHLW products must meet a variety of requirements with respect to protection of the environment before they can be accepted for disposal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Stabilizing Iodine in 2D Mixed Halide Perovskites: Dion–Jacobson Versus Ruddlesden–Popper Phases

Iodine electrochemistry plays an important role in driving iodide‐oxidation induced halide migration in 3D halide perovskites. When subjected to light illumination or electrochemical bias, mixed halide perovskites undergo halide segregation followed by iodine expulsion from the crystal lattices. To mitigate such intrinsic halide ion mobility in 3D perovskites, lower‐dimensional (2D) perovskites are employed as barriers to stabilize the perovskite layers. Interestingly, 2D halide perovskites also exhibit halide ion mobility that is dependent on the binding configuration, viz., Ruddlesden–Popper (RP) and Dion–Jacobson (DJ) phases. Hybrid RP‐DJ perovskites with a mixed Br:I ratio of 50:50 show increased stability following continuous photoirradiation. Spectroscopic studies that probe iodine migration and expulsion in photoirradiated 2D films of different configurations are presented here. The effective strategy of blending two different 2D phases (RP‐DJ) offers new opportunities to develop stable 2D/3D perovskite interfaces in solar cells.

2D halide perovskites↗