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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Software defined networking multiple operating system rotational environment

Systems, methods, and storage media for utilizing software defined networking for a multiple operating system rotational environment, executing on a computing device are disclosed. Some implementations may: receive a request from a user device; modify a packet of the request with a destination address and a port of a first server; forward the modified packet of the request to a controller server; receive a flow modification from the controller server based on the modified packet; and modify further received packets from the user device based on the received flow modification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Three-beam rotational coherent anti-Stokes Raman spectroscopy thermometry in scattering environments

Three-beam rotational coherent anti-Stokes Raman scattering (CARS) measurements performed in highly scattering environments are susceptible to contamination by two-beam CARS signals generated by the pump–probe and Stokes–probe interactions at the measurement volume. If this occurs, differences in the Raman excitation bandwidth between the two-beam and three-beam CARS signals can add significant errors to the spectral analysis. This interference to the best of our knowledge has not been acknowledged in previous three-beam rotational CARS experiments, but may introduce measurement errors up to 25% depending on the temperature, amount of scattering, and differences between the two-beam and three-beam Raman excitation bandwidths. Here, the presence of two-beam CARS signal contamination was experimentally verified using a femtosecond–picosecond rotational CARS instrument in two scattering environments: (1) a fireball generated by a laboratory-scale explosion that contained particulate matter, metal fragments, and soot, and (2) a flow of air and small liquid droplets. A polarization scheme is presented to overcome this interference. By rotating the pump and Stokes polarizations +55° and –55° from the probe, respectively, the two-beam and three-beam CARS signals are orthogonally polarized and can be separated using a polarization analyzer. Using this polarization arrangement, the Raman-resonant three-beam CARS signal amplitude is reduced by a factor of 2.3 compared to the case where all polarizations are parallel. This method is successfully demonstrated in both scattering environments. A theoretical model is presented, and the temperature measurement error is studied for different experimental conditions. The criteria for when this interference may be present are discussed.

42 ENGINEERING↗
DOE OSTI2024

How Does Vertical Wind Shear Influence Updraft Characteristics and Hydrometeor Distributions in Supercell Thunderstorms?

Abstract Vertical wind shear is known to affect supercell thunderstorms by displacing updraft hydrometeor mass downshear, thereby facilitating the storms’ longevity. Shear also impacts the size of supercell updrafts, with stronger shear leading to wider, less dilute, and stronger updrafts with likely greater hydrometeor production. To more clearly define the role of shear across different vertical layers on hydrometeor concentrations and displacements relative to supercell updrafts, a suite of idealized numerical model simulations of supercells was conducted. Shear magnitudes were systematically varied across the 0–1, 1–6, and 6–12 km AGL layers, while the thermodynamic environment was held fixed. Simulations show that as shear magnitude increases, especially from 1 to 6 km, updrafts become wider and less dilute with an increase in hydrometeor loading, along with an increase in the low-level precipitation area/rate and total precipitation accumulation. Even with greater updraft hydrometeor loading amid stronger shear, updrafts are more intense in stronger shear simulations due to larger thermal buoyancy owing to wider, less dilute updraft cores. Furthermore, downshear hydrometeor displacements are larger in environments with stronger 1–6-km shear. In contrast, there is relatively less sensitivity of hydrometeor concentrations and displacements to variations in either 0–1- or 6–12-km shear. Results are consistent across free tropospheric relative humidity sensitivity simulations, which show an increase in updraft size and hydrometeor mass with increasing free tropospheric relative humidity owing to a reduction in entrainment-driven dilution for wider updrafts in moister environments. Significance Statement Rotating thunderstorms, known as supercells, are able to persist for multiple hours. One common explanation is that large changes in wind speed and/or direction with height, or shear, transport rain/hail away from supercell updrafts, supporting their maintenance. The strong shear within supercell environments, however, may also lead to greater rail/hail amounts, thereby leading to weaker storms due to this extra mass of water/ice within updrafts. Furthermore, the impact of shear across different height layers on supercell rain/hail characteristics has not been thoroughly investigated. In this study, computer simulations of supercells were conducted to determine that shear occurring between 1 and 6 km above ground level has a large impact on rain/hail distribution in supercells and that stronger shear in this layer leads to wider/stronger supercells with greater rain/hail accumulations at the surface. Additionally, some of the extra mass of water/ice is transported farther away from updrafts due to the stronger environmental storm-relative winds.

Meteorology & Atmospheric Sciences↗
DOE OSTI2025

Asymmetric rotations slow down diffusion under confinement

Translation and rotation are the two most fundamental forms of diffusion, yet their coupling mechanism is not clear, especially under confinement. Here, we provided evidence of the coupling between rotation and translation using a substituted benzene molecule as an example. A counterintuitive behavior was observed where the movement of the smaller molecule with an asymmetric shape was unexpectedly slower than the larger one with a symmetric shape in confined channels of zeolite. We showed that this diffusion behavior was caused by the presence of the specific and selective interaction of the asymmetric guest with the pores, which increased the local restricted residence time, thus inhibiting the translation under confinement, as further confirmed by dynamic breakthrough curves, uptake measurements, quasi-elastic neutron scattering, and 2 H solid-state NMR techniques. Our work correlated asymmetric rotation and diffusion under a confined environment, which enriched our understanding of the coupling between rotation and translation and could shed light on a fundamental understanding of the diffusion process.

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

Broadband Rotational Spectroscopy in Uniform Supersonic Flows: Chirped Pulse/Uniform Flow for Reaction Dynamics and Low Temperature Kinetics

ConspectusThe study of gas-phase chemical reactions at very low temperatures first became possible with the development and implementation of the CRESU (French acronym for Reaction Kinetics in Uniform Supersonic Flows) technique. CRESU relies on a uniform supersonic flow produced by expansion of a gas through a Laval (convergent-divergent) nozzle to produce a wall-less reactor at temperatures from 10 to 200 K and densities of 1016-1018 cm-3 for the study of low temperature kinetics, with particular application to astrochemistry. In recent years, we have combined uniform flows with revolutionary advances in broadband rotational spectroscopy to yield an instrument that affords near-universal detection for novel applications in photodissociation, reaction dynamics, and kinetics. This combination of uniform supersonic flows with chirped-pulse Fourier-transform microwave spectroscopy (Chirped-Pulse/Uniform Flow, CPUF) permits detection of any species with a modest dipole moment, thermalized to the uniform temperature of the gas flow, with isomer, conformer, and vibrational state specificity. In addition, the use of broadband, high-resolution, and time-dependent (microsecond time scale) micro- and mm-wave spectroscopy makes it an ideal tool for characterizing both transient and stable molecules, as well as studying their spectroscopy and dynamics.In this Account, we review recent advances made using the CPUF technique, including studies of photodissociation, radical-radical reaction dynamics, and low temperature kinetics. These studies highlight both the strength of universal and multiplexed detection and the challenges of coupling it to a high-density collisional environment. Product branching and product evolution as a function of time have been measured for astrochemically relevant systems, relying on the detailed characterization of these flow conditions via experiments and fluid dynamics simulations. In the photodissociation of isoxazole, an unusual heterocyclic molecule with a very low-energy conical intersection, we have identified 7 products in 5 reaction channels and determined the product branching, pointing to both direct and indirect pathways. We have also approached the same system from separated NO and C3H3 reactants to explore a broader range of the potential energy surface, demonstrating the power of multichannel branching measurements for complex radical-radical reactions. We determined the product branching in the C3H2 isomers in the photodissociation of the propargyl radical and identified the importance of a hydrogen atom catalyzed isomerization to the lowest energy cyclic form. This then motivated a study of direct D-H exchange reaction in radicals, in which we demonstrate that it is an important and overlooked pathway for deuterium fractionation in astrochemical environments. Recently, we have shown the measurement of low temperature kinetics inside an extended Laval nozzle, after which a shock-free secondary expansion to low temperature and density affords an ideal environment for detection by rotational spectroscopy. These results highlight the power and potential of the CPUF approach, and future prospects will also be discussed in light of these developments.

Dias, Nureshan↗
DOE OSTI2021

Distributionally Safe Path Planning: Wasserstein Safe RRT

In this paper, we propose a Wasserstein metric-based random path planning algorithm. Wasserstein Safe RRT (W-Safe RRT) provides finite-sample probabilistic guarantees on the safety of a returned path in an uncertain obstacle environment. Vehicle and obstacle states are modeled as distributions based upon state and model observations. Additionally, we define limits on distributional sampling error so the Wasserstein distance between a vehicle state distribution and obstacle distributions can be bounded. This enables the algorithm to return safe paths with a confidence bound through combining finite sampling error bounds with calculations of the Wasserstein distance between discrete distributions. W-Safe RRT is compared against a baseline minimum encompassing ball algorithm, which ensures balls that minimally encompass discrete state and obstacle distributions do not overlap. The improved performance is verified in a 3D environment using single, multi, and rotating non-convex obstacle cases, with and without forced obstacle error in adversarial directions, showing that W-Safe RRT can handle poorly modeled complex environments.

42 ENGINEERING↗
DOE OSTI2020

Hydration-Induced Disorder Lowers the Energy Barriers for Methyl Rotation in Drug Molecules

The thermally activated dynamics of methyl groups are important for biochemical activity as they allow for a more efficient sampling of the energy landscape. In this work, we compare methyl rotations in the dry and variously hydrated states of three primary drugs under consideration to treat the recent coronavirus disease (COVID-19), namely, hydroxychloroquine and its sulfate, dexamethasone and its sodium diphosphate, and remdesivir. We find that the main driving force behind the considerable reduction in the activation energy for methyl rotations in the hydrated state is the hydration-induced disorder in the methyl group local environments. Furthermore, the activation energy for methyl rotations in the hydration-induced disordered state is much lower than that in an isolated drug molecule, indicating that neither isolated molecules nor periodic crystalline structures can be used to analyze the potential landscape governing the side group dynamics in drug molecules. Instead, only the explicitly considered disordered structures can provide insight.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Gripper Test Assembly Status Report (FY2020)

Refueling systems for fast reactors are designed to handle fresh and used core assemblies (fuel, reflector, and shield core assemblies) within the reactor vessel in an opaque coolant environment without visual reference. These refueling machines are designed to work in a sodium (or other fast reactor coolant) and argon vapor space environment and are engineered with the rotatable plug system to allow for the movement of fresh and spent fuel into and out of the reactor core. The refueling machines are a critical component in any reactor and thus need to undergo extensive testing in a prototypic environment to ensure that they will meet all of the system functions and requirements. Argonne has developed an innovative compact refueling system design for the Advanced Fast Reactor-100 that is based upon some mechanisms used in previous reactor designs, such as the U.K.’s Prototype Fast Reactor (PFR) and some mechanisms that have not been used in sodium. This compact refueling machine supports the reduction in size of the AFR-100’s reactor vessel, and if fully developed, would support and inform the development of the in-vessel refueling machines for such commercial reactors as the GEH PRISM reactor plant, the ARC Clean Energy’s ARC-100 reactor, and the Natrium reactor, among others. This refueling system is a vital component of a fast reactor that supports reducing the cost of the reactor and increasing its reliability. During the development of the compact fuel handling machine conceptual design for the AFR-100, a lack of testing data for many mechanical components in sodium under typical in-reactor loads and conditions was discovered. The reduction in lifetime of the various mechanical components in the liquid sodium environment needs to be quantified versus the calculated component lifetimes under normal conditions in the testing while they are subjected to typical loading profiles experienced in the past. The Gripper Test Assembly discussed here includes a full-size gripper device with appropriate mechanical features that will be tested in sodium to provide this testing data. The Gripper Test Assembly is used to test various mechanical fuel handling components submerged in high temperature liquid sodium. These mechanisms are gears, bearings, gripper jaws and head, universal joints and shafts, ball screws, among others. These components will be tested under the typical sodium environmental conditions experienced during refueling operations with appropriate loading conditions that simulate the removal and insertion of core assemblies into a fast reactor grid plate structure. This Gripper Test Assembly is the second in a series of refueling system mechanisms developed for testing in sodium. The first test assembly is the Gear Test Assembly (GTA) which was used to test the performance of gears and bearings operating in sodium. Because of the successful testing conducted with the GTA, it was decided to continue with the development of the Gripper Test Assembly which uses the same gears and bearings tested in GTA. Using the data collected during operation of this gripper test assembly, lifetime reduction factors of the various mechanical components can be calculated for the material combinations selected. These lifetime reduction factors can be used in the design of future mechanical systems which operate in these environments to accurately predict component end of life. In addition, an understanding of the ability of these components and mechanisms to operate under-sodium with the chosen materials will be accomplished. Again, this Gripper Test Assembly is the follow-on test article to the Gear Test Assembly which was testing the ability of gears and bearings operating in a sodium environment. Once fabricated and qualified, it will be tested in the Mechanism Engineering Test Loop (METL) facility located in Building 308 at Argonne National Laboratory.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Analyzing Gas Turbine-Generator Performance of the Hybrid Power System

We report kinetic energy available from the turbomachinery may boost short-term ramp rates during load shifting between generator and fuel cell that may be exploited to optimize the performance of turbine-fuel cell hybrid systems during load following. The paper starts with modeling a gas turbine, gearbox, and generator sitting on the rigid shafts as a two-mass model primarily for estimating the rotational inertia available from the turbogenerator. The gas turbine and its environment impose constraints of available space allowances, measurements from high-speed rotating parts, lack of accessibility to the shaft of measure, making replacements and/or required installation adjustments of the torque transducer difficult. It is demonstrated that in the absence of torque measurement, the data containing only a slow excursion of the rotor motion in response to a slight load change is sufficient to determine inertia and damping coefficients from the model. Furthermore, the generator’s reactive power capability was investigated because it serves as an asset in integrated hybrid systems to meet dynamic reactive power demands, reducing the burden on the fuel cell’s power electronics control in generating reactive power.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

Abstract Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from automatically extracted features of the local atomic environment that are translationally-invariant, but rotationally-covariant to the coordinate of the atoms. We demonstrate that GNNFF not only achieves high performance in terms of force prediction accuracy and computational speed on various materials systems, but also accurately predicts the forces of a large MD system after being trained on forces obtained from a smaller system. Finally, we use our framework to perform an MD simulation of Li 7 P 3 S 11 , a superionic conductor, and show that resulting Li diffusion coefficient is within 14% of that obtained directly from AIMD. The high performance exhibited by GNNFF can be easily generalized to study atomistic level dynamics of other material systems.

Chemistry↗
DOE OSTI2022

State-to-state rate coefficients for HCS+ in rotationally inelastic collisions with H2 at low temperatures

ABSTRACT HCS+ ions have been detected in several regions of the interstellar medium (ISM), but an accurate determination of the chemical-physical conditions in the molecular clouds where this molecule is observed requires detailed knowledge of the collisional rate coefficients with the most common colliders in those environments. In this work, we study the dynamics of rotationally inelastic collisions of HCS+ + H2 at low temperature, and report, for the first time, a set of rate coefficients for this system. We used a recently developed potential energy surface for the HCS+–H2 van der Waals complex and computed state-to-state rotational rate coefficients for the lower rotational states of HCS+ in collision with both para- and ortho-H2, analysing the influence of the computed rate coefficients on the determination of critical densities. Additionally, the computed rate coefficients are compared with those obtained by scaling the ones from HCS+ in collision with He (an approximation that is sometimes used when data is lacking), and large differences are found. Furthermore, the approximation of using the rates for the HCO+ + H2 collision as a rough approximation for those of the HCS+ + H2 system is also evaluated. Finally, the complete set of de-excitation rate coefficients for the lowest 30 rotational states of HCS+ by collision with H2 is reported from 5 to 100 K.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Supercell Low-Level Mesocyclones: Origins of Inflow and Vorticity

Abstract The development and intensification of low-level mesocyclones in supercell thunderstorms have often been attributed, at least in part, to augmented streamwise vorticity generated baroclinically in the forward flank of supercells. However, the ambient streamwise vorticity of the environment (often quantified via storm-relative helicity), especially near the ground, is particularly skillful at discriminating between nontornadic and tornadic supercells. This study investigates whether the origins of the inflow air into supercell low-level mesocyclones, both horizontally and vertically, can help explain the dynamical role of environmental versus storm-generated vorticity in the development of low-level mesocyclone rotation. Simulations of supercells, initialized with wind profiles common to supercell environments observed in nature, show that the air bound for the low-level mesocyclone primarily originates from the ambient environment (rather than from along the forward flank) and from very close to the ground, often in the lowest 200–400 m of the atmosphere. Given that the near-ground environmental air comprises the bulk of the inflow into low-level mesocyclones, this likely explains the forecast skill of environmental streamwise vorticity in the lowest few hundred meters of the atmosphere. The low-level mesocyclone does not appear to require much augmentation from the development of additional horizontal vorticity in the forward flank. Instead, the dominant contributor to vertical vorticity within the low-level mesocyclone is from the environmental horizontal vorticity. This study provides further context to the ongoing discussion regarding the development of rotation within supercell low-level mesocyclones. Significance Statement Supercell thunderstorms produce the majority of tornadoes, and a defining characteristic of supercells is their rotating updraft, known as the “mesocyclone.” When the mesocyclone is stronger at lower altitudes, the likelihood of tornadoes increases. The purpose of this study is to understand if the rotation of the mesocyclone in supercells is due to horizontal spin present in the ambient environment or whether additional horizontal spin generated by the storm itself primarily drives this rotation. Our results suggest that inflow air into supercells and low-level mesocyclone rotation are mainly due to the properties of the environmental inflow air, especially near the ground. This hopefully provides further context to how our community views the development of low-level mesocyclones in supercells.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The contribution of magnetized galactic outflows to extragalactic Faraday rotation

ABSTRACT Galactic outflows driven by star formation and active galactic nuclei blow bubbles into their local environments, causing galactic magnetic fields to be carried into intergalactic space. We explore the redshift-dependent effect of these magnetized bubbles on the Faraday rotation measure (RM) of extragalactic radio sources. Using the IllustrisTNG cosmological simulations, we separate the contribution from magnetic bubbles from that of the volume-filling magnetic component expected to be due to the seed field originating in the early universe. We use this separation to extract the redshift dependence of each component and to compare IllustrisTNG model predictions with observation measurements of the NRAO VLA sky survey (NVSS). We find that magnetized bubbles provide a sizeable contribution to the extragalactic RM, with redshift-independent 〈|RM|〉 ≃ 13 rad/m2 for sources at redshifts z ≥ 2. This is close to the mean residual RM of 16 rad/m2 found from NVSS data in this redshift range. Using the IllustrisTNG simulations, we also evaluate a simple model for the contribution to residual RM from individual host galaxies and show that this contribution is negligible at high-redshift. While the contribution from magnetic bubbles in the IllustrisTNG model is currently compatible with observational measurements of residual RM, the next-generation RM sky surveys, which will be free from the wrapping uncertainty, have larger statistics and better sensitivity should be able to observe predicted flat contribution from magnetic bubbles at large redshifts. This should allow to experimentally probe magnetic bubbles and check models of galaxy feedback in cosmological simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Ultra-Confined Environments May Restrict the Possible Configurations of Supported Metal Complexes

Here, the rotation frequencies of amido ligands are highly sensitive to the electronic structure of d 0 transition metal complexes and have been used to study ligand donor properties. While attempting to study the donor properties of silanolate ligands in a silica-supported Cr complex, we observed highly restricted motions due to the added steric hindrance from the support, with only approximately half of the amides rotating on a 50 ms time scale. Surprisingly, when the same species is grafted into narrow 2.2 nm pores, all amido ligands are able to rotate. Density functional theory calculations suggest that confinement may limit the possible coordination sites and the configuration of the formed surface species, potentially enabling the formation of conformationally homogeneous surface site populations.

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

Core-envelope Decoupling Drives Radial Shear Dynamos in Cool Stars

Differential rotation is thought to be responsible for the dynamo process in stars like our Sun, driving magnetic activity and starspots. We report that starspot measurements in the Praesepe open cluster are strongly enhanced only for stars that depart from standard models of rotational evolution. A decoupling of the spin-down history between the core and envelope explains both the activity and rotation anomalies: surface rotational evolution is stalled by interior angular momentum redistribution, and the resultant radial shears enhance starspot activity. These anomalies provide evidence for an evolving front of shear-enhanced activity affecting the magnetic and rotational evolution of cool stars and the high-energy environments of their planetary companions for hundreds of millions to billions of years on the main sequence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Dependence of the Ratio of Total to Visible Mass on Observable Properties of Sloan Digital Sky Survey MaNGA Galaxies

Abstract Using spectroscopic observations from the Sloan Digital Sky Survey Mapping Nearby Galaxies at Apache Point Observatory Data Release 15, we study the relationships between the ratio of total to visible mass and various parameters characterizing the evolution and environment of the galaxies in this survey. Measuring the rotation curve with the relative velocities of the H α emission line across a galaxy’s surface, we estimate each galaxy’s total mass. We develop a statistical model to describe the observed distribution in the ratio of total to visible mass, from which we extract the most probable value of this mass ratio for a given sample of galaxies. We present the relationships between the ratio of total to visible mass and several characteristics describing galactic evolution, such as luminosity, gas-phase metallicity, distance to the nearest neighbor, and position on the color–magnitude diagram. We find that faint galaxies with low metallicities, typically in the blue cloud, have the highest ratios of total to visible mass. This mass ratio is significantly reduced when we include the H i mass in the total visible mass, implying that feedback mechanisms are not as strong in low-mass galaxies as previously thought. Those galaxies that exhibit the second-highest ratios of total to visible mass are the brightest with high metallicities, typically members of the red sequence or green valley. Active galactic nucleus activity is likely both the quenching mechanism and the feedback that drives the mass ratio higher in these massive galaxies. Finally, we introduce a parameterization that predicts a galaxy’s ratio of total to visible mass based only on its photometry and luminosity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Development of an accelerator-based neutron source to prototype Mo-99 production, Part II: A liquid LBE loop under a high vacuum

To provide US domestic supply of Mo-99 without using high-enriched uranium (HEU), a subcritical uranium target assembly (UTA) is irradiated by an accelerator-based neutron source to create Mo-99 through fission. Part I of this work discusses the design of a liquid lead–bismuth eutectic (LBE) windowless target for an accelerator-based neutron source development. Part II discusses how to couple this windowless target to an accelerator operating at an ultra-high vacuum and the subcritical UTA cooled by water at room temperature. Due to the windowless design of the target, the liquid LBE flow shares an ultra-high vacuum (<1.3 × 10 -7 Pa or 10 -9 Torr) space with the accelerator. As a result of this shared vacuum space, the LBE system must operate at a high vacuum (10 -3 ~10 -6 Pa or 10 -5 ~10 -8 Torr). A magnetic rotary motion feedthrough unit utilizes magnetic fluid to allow rotation of the pump while maintaining a high vacuum environment. Prior to testing the LBE system under vacuum, a pump curve measurement is performed to estimate flowrate in the system. This measurement also generates data on orifice loss coefficients, which are compared to correlations in literature. The second experiment investigates vacuum level in the LBE system during operation. High vacuum is maintained (10 -3 ~10 -5 Pa or 10 -5 ~10 -7 Torr) during system operation, and a residual gas analyzer (RGA) scan shows that partial pressures of residual gases in the LBE system lower over the duration of LBE system operations. The third experiment investigates the gravity driven liquid LBE flowing out of the target chamber in the return line, which is partially full. If the liquid LBE is not drained quickly enough, flooding in the target chamber could occur. The coefficient n in the Manning equation is found to be around 0.008 s/m 1/3 . The last experiment performed is a demonstration that a vacuum jacket could provide sufficient thermal insulation to allow coupling between 300 °C LBE loop and a water tank at room temperature. In conclusion, the results from these experiments have influenced the development of the neutron source for the future commercial scale Mo-99 production system.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Alkaline Earth-Based Ternary Chalcogenide Nanocrystals: Cadmium- and Lead-Free Optical Materials

As some of the most abundant elements on the Earth’s crust, alkaline earths bear great potential in Cd- and Pb-free catalytic, energy conversion, and light-emitting devices. Further, because large electropositive alkaline earths (Ae) can adopt high coordination numbers, they offer structural complexity beyond the tetrahedral (c-Si, II–VI, III–V) or octahedral (IV–VI) atomic sites that─with the notable exception of halide perovskites─are ubiquitous among nanocrystalline semiconductors. Here, in this work, we present a general route to photoluminescent 6–125 nm nanocrystals of ternary AeIn 2 Ch 4 semiconductors (Ae = Sr, Ba; Ch = S, Se) featuring eight- (Ae) as well as four-coordinate (In and Ch) atomic sites. Powder X-ray diffraction, electron microscopy, optical absorption, photoluminescence, and solid-state (ss)NMR spectroscopies attest to the ternary composition and phase purity of the nanocrystals. Continuous shape measures pinpoint the degree of distortion of individual crystallographic sites from ideal coordination polyhedra, allowing us to identify two very distinct types of Se coordination environments. Based on their higher order, pseudo-3-fold rotational symmetry, we assign 77 Se ssNMR peaks with negligible chemical shift anisotropy (CSA) to pyramidalized Se sites with vacant-trigonal bipyramid-like geometries and those with larger CSA to lower symmetry Se sites with seesaw-distorted geometries. Calculations help to better understand the electronic band structure of these materials. The nanocrystals are stable at room temperature in open air for several weeks, and some compositions up to 1000 °C under Ar, making them strong candidates for practical applications.

alkaline earth↗