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DOE OSTI2025

Bayesian optimization of entropy-stabilized metal fluoride conversion cathodes and their synthesis

Fluoride-based conversion cathodes are promising for next-generation Li ion batteries because of their high voltage and energy densities. High entropy earth abundant fluoride cathodes are attractive for sustainable battery because of the potentially higher cycling stability. While Ni and Co containing equimolar alloys stabilized by high entropy were considered previously, Ni and Co free non-equimolar metal alloy compositions might offer new opportunities to increase materials stability and average voltage. This opportunity was pursued using Bayesian optimization of average voltage for the computational prediction of (Fe x1 Cu x2 Zn x3 Mn x4 Mg x5 )F 2 cathode chemistries. Theoretical voltage, room temperature free energy, and electronic structure of potentially high voltage compositions were computed using density functional theory calculations. Here, the experimental realization of non-equimolar quinary Co and Ni free fluorides with stable rutile single phase and improved conversion reaction voltage by up to 28 % compared to the equimolar alloy demonstrated the power of Bayesian optimization methods for the computationally guided experimental synthesis of fluoride cathodes. Finally, non-equimolar cathode chemistries were found with cycling stability superior to known multi-element fluorides.

25 ENERGY STORAGE↗

DOE OSTI2023

High-fidelity imaging of a band insulator in a three-dimensional optical lattice clock

Here, we report on the observation of a high-density, band insulating state in a three-dimensional optical lattice clock. Filled with a nuclear-spin-polarized degenerate Fermi gas of 87 Sr, the three-dimensional (3D) lattice has one atom per site in the ground motional state, thus guarding against frequency shifts due to contact interactions. At this high density where the average distance between atoms is comparable to the probe wavelength, conventional imaging techniques at saturation intensity suffer from large systematic errors. To spatially probe frequency shifts in the clock and measure thermodynamic properties of this system, accurate imaging techniques at high optical depths are required. Using a combination of highly saturated fluorescence and absorption imaging, we confirm the density distribution in our 3D optical lattice in agreement with a single spin band insulating state. Combining our clock platform with this high filling fraction opens the door to studying new classes of long-lived, many-body states arising from dipolar interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1983

Dielectronic recombination rates, ionization equilibrium, and radiative emission rates for Mn ions in low-density high-temperature plasmas

The analysis of optically-thin far-ultraviolet and X-ray emission lines of multiply-charged ions is one of the basic methods for determining the temperatures and densities of laboratory and astrophysical plasmas. In addition, the energy balance in these plasmas can be significantly influenced by the emission of radiation from relatively low concentrations of multiple-charged atomic ions. Because the populations of the excited levels are expected to depart substantially from their local thermodynamic equilibrium values a detailed treatment of the elementary collisional and radiative processes must be employed in order to predict the emission line intensities. In this investigation the authors present the results of calculations based on a corona equilibrium model in which a detailed evaluation is made of the dielectronic recombination rate coefficients. The ionization and autoionization following inner-shell electron excitation from each ground state are balanced by direct radiative and dielectronic recombination. The spectral line intensities emitted by the low-lying excited states, which are assumed to undergo spontaneous radiative decay in times that are short compared with the collision time, are evaluated in terms of the corona ionization equilibrium distributions of the ground states and their electron-impact excitation states.

Jacobs, V. L.↗

DOE OSTI2024

Ultrathin Microporous Transport Layers: Implications for Low Catalyst Loadings, Thin Membranes, and High Current Density Operation for Proton Exchange Membrane Electrolysis

Porous transport layers (PTL) and their surface properties have the potential to improve the performance of proton exchange membrane water electrolyzers (PEMWE), which is imperative to reduce feedstock costs and lead to their widespread implementation. This work introduces a novel generation of titanium microporous layers (MPLs) with ultra-low thicknesses of approx. 20 um which reduces raw material costs. They also feature advanced interfacial properties tailored to maximize catalyst utilization at low Ir-loadings. The bulk morphology and surface properties of the hierarchically structured PTLs are assessed by X-ray tomographic microscopy. The low surface roughness of the MPL allows the use of thinner membranes since it minimizes possible deformations in the membrane. Cells containing the MPLs outperformed those containing state-of-the-art commercially available PTL materials by up to 100 mV at 7 A cm-2 in combination with low-loaded catalyst-coated membranes of 0.4 mgIr cm-2. Hydrogen crossover is also reduced, especially at low current densities, leading to a larger turndown ratio which can enable more cost-effective operating strategies. Finally, these rationally designed MPLs also lead to high catalyst utilization by overcoming the naturally occurring high in-plane resistance of low-loaded catalyst layers.

hydrogen crossover↗

DOE OSTI2022

Enhanced Surface Passivation by Atomic Layer Deposited Al 2 O 3 for Ultraviolet Sensitive Silicon Photomultipliers

Here, we describe a superior passivation of p-type (p + ) Si surface by Al 2 O 3 thin film that is synthesized by plasma-assisted atomic layer deposition for ultraviolet sensitive silicon photomultipliers (SiPM), compared to conventional SiO 2 and SiN x passivation schemes. The superiority of Al 2 O 3 passivation is due to not only a sufficiently low interface defect density but also a high density of built-in negative charges. A 7 nm thin Al 2 O 3 film can yield an emitter saturation current density of ~8 fA/cm 2 on high sheet resistance p + layer, compared to ~60 and ~1480 fA/cm 2 for thermal SiO 2 and SiN x passivation. This superior surface passivation allows the photon-generated carriers to have higher probabilities to reach the high-field region to trigger an avalanche event. In addition, Al 2 O 3 thin film provides very low values of effective surface recombination velocity on low resistivity n-type and p-type Si surfaces, which can lead to well-passivated surface features on guard ring and trench isolation regions of SiPM. These demonstrate the potential of Al 2 O 3 thin film passivation to improve quantum efficiency and thus photo-detection efficiency of ultraviolet sensitive SiPM with p + /n - /n/n + structure.

36 MATERIALS SCIENCE↗

NASA NTRS1975

Optical and infrared spectrophotometry of 18 Markarian galaxies

Slit spectra, spectrophotometric scans and infrared broad band observations are presented. Eight of the program galaxies can be classified as Seyfert galaxies. Arguments are given that thermal, nonthermal and stellar radiation components were present. One group of Seyfert galaxies was characterized both by the presence of a high density region of gas and by a continuum dominated by nonthermal radiation. The continua of the remaining program Seyferts, which did not have a high density region of gas, were dominated by thermal radiation from dust and a stellar continuum. Ten of the galaxies, which are not Seyfert galaxies, are shown to be examples of extragalactic H 2 regions.

Becklin, E. E.↗

DOE OSTI2023

High-bandwidth density silicon photonic resonators for energy-efficient optical interconnects

The growth of artificial intelligence applications demands ever larger and more complex deep learning models, dominating today's—and tomorrow's—data center and high-performance computing systems. While traditional electronics are failing to keep pace with application demands, silicon photonic (SiPh) interconnects have emerged as a necessary technology to support these systems. SiPh-driven wavelength-division multiplexing (WDM) offers a particularly promising path toward supporting incredibly high-aggregate link bandwidth in a compact and efficient form factor. One of the basic building blocks of these integrated WDM interconnects is the SiPh resonator. Their inherent wavelength selectivity and compact footprint allow for efficient data transmission multiplexed across dozens of carrier wavelengths. Used as add-drop (AD) filters, SiPh resonators are critical to constructing integrated tunable wavelength-selective optical circuit switches as well as for demultiplexing the different carrier wavelengths toward independent wavelength-insensitive photodiodes in a dense wavelength-division multiplexing receiver. Resonators in the all-pass (AP) configuration are widespread as well, allowing for wavelength-selective modulation to drive aggregate link bandwidths far beyond the individual channel data rate. Unlike SiPh Mach–Zehnder modulators (MZM), resonant modulators can be driven using low, complementary metal-oxide-semiconductor drive voltages, allowing for tight co-integration between photonic integrated circuits, fabricated with larger process node technologies, and electronic integrated circuits, designed to exploit the advantages of the latest node. To push toward practical peta-scale interconnects, a comprehensive review of SiPh resonators is required, addressing bottlenecks and design constraints at both the architecture and device levels. We first describe the predominant integrated link architectures and identify their limits. We then discuss the device-level design considerations that can be made for both AD and AP configuration resonators to overcome the system level limits with novel resonator device designs. Analytical models and numerical simulation of resonators are validated by experimental measurement of devices fabricated in a commercial 300-mm foundry, showing a clear path toward volume manufacturing. The demonstrated resonant modulators and filters support the feasibility of increasing the aggregate bandwidth of resonator-driven SiPh interconnects into the peta-scale regime.

42 ENGINEERING↗

DOE OSTI2023

Inferring Nuclear Hamiltonians from 3 rd -Generation Gravitational-Wave Detectors [Slides]

Neutrons stars are some of the densest objects in our universe. Thus, they provide us with a laboratory to study dense nuclear matter and its properties. The neutron star’s stability at such high densities, with an immense gravitational force, is due in large part to nuclear interactions. Specifically, nuclear 3-body forces provide significant repulsive contributions and at high densities. Current and future gravitational-wave detectors can help us to better understand these nuclear interactions. My project aims to predict the constraining power of the next generation of Gravitational Wave detectors: Cosmic Explorer. I have constructed a solver for the Tolman-Oppenheimer-Volkoff equations and studied equations of state with varying strengths of the 3-body forces. Using simulated data from Phillipe Landry at CITA, I can predict to which level of uncertainty Cosmic Explorer will enable us to measure nuclear 3-body force.

47 OTHER INSTRUMENTATION↗

NASA NTRS1976

Optical and infrared spectrophotometry of 18 Markarian galaxies

Slit spectra, spectrophotometric scans, and infrared broad-band observations are presented for 18 Markarian galaxies with emission lines. Eight of the program galaxies can be classified as Seyfert galaxies. Arguments are given that thermal, nonthermal, and stellar radiation components are present. Broadly speaking, one group of Seyfert galaxies is characterized both by the presence of a high-density region of gas and by a continuum dominated by nonthermal radiation. The continua of the remaining program Seyferts, which do not have a high-density region of gas, are dominated by thermal radiation from dust and a stellar continuum. The 10 galaxies which are not Seyfert galaxies are shown to be examples of extragalactic H II regions; there is evidence for thermal emission from dust being present at 10 microns in four of these galaxies.

Neugebauer, G.↗

DOE OSTI2023

Impact of symmetry energy on sound speed and spinodal decomposition in dense neutron-rich matter

Using a meta model for nuclear Equation of State (EOS) with its parameters constrained by astrophysical observations and terrestrial nuclear experiments, we examine effects of nuclear EOS especially its symmetry energy $E$ sym ($ρ$) term on the speed of sound squared $C$ $^2_s$($ρ$) and the critical density ρt where $C$ $^2_s$($ρ_t$) vanishes (indicating the onset of spinodal decomposition) in both dense neutron-rich nucleonic matter relevant for relativistic heavy-ion collisions and the cold $n$ + $p$ + $e$ + $μ$ matter in neutron stars at $β$- equilibrium. Unlike in nucleonic matter with fixed values of the isospin asymmetry $δ$, in neutron stars with a density dependent isospin profile $δ$($ρ$) determined consistently by the $β$-equilibrium and charge neutrality conditions, the $C$ $^2_s$($ρ$) almost always show a peak and then vanishes at $ρ_t$. Furthermore, the latter strongly depends on the high-density behavior of $E$ sym ($ρ$) if the skewness parameter $J$ 0 characterizing the stiffness of high-density symmetric nuclear matter (SNM) EOS is not too far above its currently known most probable value of about -190 MeV inferred from recent Bayesian analyses of neutron star observables. Moreover, in the case of having a super-soft $E$ sym ($ρ$) that is decreasing with increasing density above about twice the saturation density of nuclear matter, the $ρ$ $t$ is significantly lower than the density where the $E$ sym ($ρ$) vanishes (indicating the onset of isospin-separation instability and pure neutron matter formation) in neutron star cores.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2000

Validation of an All-Pressure Fluid Drop Model: Heptane Fluid Drops in Nitrogen

Despite the fact that supercritical fluids occur both in nature and in industrial situations, the fundamentals of their behavior is poorly understood because supercritical fluids combine the characteristics of both liquids and gases, and therefore their behavior is not intuitive. There are several specific reasons for the lack of understanding: First, data from (mostly optical) measurements can be very misleading because regions of high density thus observed are frequently identified with liquids. A common misconception is that if in an experiment one can optically identify "drops" and "ligaments", the observed fluid must be in a liquid state. This inference is incorrect because in fact optical measurements detect any large change (i.e. gradients) in density. Thus, the density ratio may be well below Omicron(10(exp 3)) that characterizes its liquid/gas value, but the measurement will still identify a change in the index of refraction providing that the change is sudden (steep gradients). As shown by simulations of supercritical fluids, under certain conditions the density gradients may remain large during the supercritical binary fluids mixing, thus making them optically identifiable. Therefore, there is no inconsistency between the optical observation of high density regions and the fluids being in a supercritical state. A second misconception is that because a fluid has a liquid-like density, it is appropriate to model it as a liquid. However, such fluids may have liquid-like densities while their transport properties differ from those of a liquid. Considering that the critical pressure of most fuel hydrocarbons used in Diesel and gas turbine engines is in the range of 1.5 - 3 MPa, and the fact that the maximum pressure attained in these engines is about 6 Mps, it is clear that the fuel in the combustion chamber will experience both subcritical and supercritical conditions. Studies of drop behavior over a wide range of pressures were performed in the past, however none of these studies identified the crucial differences between the subcritical and supercritical behavior. In fact, in two of these studies, it was found that the subcritical and supercritical behavior is similar as the drop diameter decreased according to the classical d(exp 2)-law over a wide range of pressures and drop diameters. The present study is devoted to the exploration of differences in fluid-behavior characteristics under subcritical and supercritical conditions in the particular case of heptane fluid drops in nitrogen; these substances were selected because of the availability of experimental observations for model validation.

Harstad, K.↗

NASA NTRS1982

Structural materials and components

High density structural (blocking) materials composed of a polyimide filled with glass microballoons. Structural components such as panels which have integral edgings and/or other parts made of the high density materials.

Gagliani, John↗

NASA NTRS1982

Structural materials and components

Gagliani, John↗

NASA NTRS1983

Structural materials and components

Gagliani, John↗

NASA NTRS2019

Thermal Analysis of Potted Litz Wire for High-Power-Density Aerospace Electric Machines

Increasing the power density and efficiency of electric machines (motors and generators) is integral to bringing Electrified Aircraft (EA) to commercial realization. To that end an effort to create a High Efficiency Megawatt Motor (HEMM) with a goal of exceeding 98% efficiency and 1.46 MW of power has been undertaken at the NASA Glenn Research Center. Of the motor components the resistive losses in the stator windings are by far the largest contributor (34%) to total motor loss. The challenge is the linear relationship between resistivity and temperature, making machine operation sensitive to temperature increases. In order to accurately predict the thermal behavior of the stator the thermal conductivity of the Litz wire-potting-electrical insulation system must be known. Unfortunately, this multi material system has a wide range of thermal conductivities (0.1 W/m-K â€“ 400 W/m-K) and a high anisotropy (axial vs transverse) making the prediction of the transverse thermal conductivity an in turn the hot spot temperatures in the windings is difficult. In order to do this a device that simulates the thermal environment found in the HEMM stator was designed. This device is not unlike the motorettes (little motors) that are described in IEEE standards for testing electrical insulation lifetimes or other electric motor testing. However, because the HEMM motor design includes significant rotor electrical and thermal considerations the term motorette was not deemed appropriate. Instead statorette (or little stator) was adopted as the term for this test device. This paper discussed the design, thermal heat conjugate analysis (thermal model), manufacturing and testing of HEMM's statorette. Analysis of the results is done by thermal resistance network model and micro thermal model and is compared to analytical predictions of thermal conductivity of the insulated and potted Litz wire system.

Motor↗

DOE OSTI2025

Investigation of ventilation-coupled high energy density sensible thermal energy storage

Low-cost energy storage will play an important role in supporting the decarbonization of the energy sector. Here, a novel approach to thermal energy storage for buildings is proposed, in which a tank of antifreeze liquid can be used to heat outdoor air in mechanical ventilation systems. If heated to a high enough temperature, the fluid can potentially undergo temperature swings of nearly 100°C during discharge in cold climates. Because the energy density of sensible storage systems scales proportionally to the system temperature change, this concept has the potential to offer higher energy densities than other liquid-based sensible storage devices used in building applications. A one-dimensional numerical model of the storage system was developed and experimentally validated using 30 wt% (wt%) potassium acetate as an aqueous antifreeze solution. Using a commercial hot water tank, energy densities of 47.0 kW-hour per cubic meter (kWh/m 3 ) were demonstrated in a laboratory setting. Material energy densities of approximately 74.7 (kWh/m 3 ) were measured. Design improvements may boost this energy storage density even further. Because of the system's relative simplicity, ventilation-coupled sensible storage has the potential to be an easily deployable, low-cost energy storage solution for building systems.

25 ENERGY STORAGE↗

NASA NTRS1995

Ablative material testing for low-pressure, low-cost rocket engines

The results of an experimental evaluation of ablative materials suitable for the production of light weight, low cost rocket engine combustion chambers and nozzles are presented. Ten individual specimens of four different compositions of silica cloth-reinforced phenolic resin materials were evaluated for comparative erosion in a subscale rocket engine combustion chamber. Gaseous hydrogen and gaseous oxygen were used as propellants, operating at a nominal chamber pressure of 1138 kPa (165 psi) and a nominal mixture ratio (O/F) of 3.3. These conditions were used to thermally simulate operation with RP-1 and liquid oxygen, and achieved a specimen throat gas temperature of approximately 2456 K (4420 R). Two high-density composition materials exhibited high erosion resistance, while two low-density compositions exhibited approximately 6-75 times lower average erosion resistance. The results compare favorably with previous testing by NASA and provide adequate data for selection of ablatives for low pressure, low cost rocket engines.

Richter, G. Paul↗

NASA NTRS1995

Probing the structure of cometary ice

Computer simulations of bulk and vapor deposited amorphous ices are presented. The structure of the bulk low density amorphous ice is in good agreement with experiments on pressure disordered amorphous ice. Both the low density bulk ice and the vapor deposited ices exhibit strong ordering. Vapor deposition of hot (300 K) water molecules onto a cold (77 K) substrate yields less porous ices than deposition of cold (77 K) water molecules onto a cold substrate. Both vapor deposited ices are more porous than the bulk amorphous ice. The structure of bulk high density amorphous ice is only in fair agreement with experimental results. Attempts to simulate high density amorphous ice via vapor deposition were not successful. Electron diffraction results on vapor deposited amorphous ice indicate that the temperature of the nucleation of the cubic phase depends upon the amount of time between the deposition and the onset of crystallization, suggesting that freshly deposited ice layers reconstruct on time of the order of hours. The temperature dependence of the microporosity of the vapor deposited amorphous ices might affect laboratory experiments that are aimed at simulating astrophysical ices in the context of the origin of prebiotic organic material and its transport to the Earth.

Wilson, Michael A.↗