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At least 595 records · Page 33

High-throughput ab initio design of atomic interfaces using InterMatch

Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for an optimal interface design. Here we introduce a high-throughput computational framework, InterMatch, for efficiently predicting charge transfer, strain, and superlattice structure of an interface by leveraging the databases of individual bulk materials. Specifically, the algorithm reads in the lattice vectors, density of states, and the stiffness tensors for each material in their isolated form from the Materials Project. From these bulk properties, InterMatch estimates the interfacial properties. We benchmark InterMatch predictions for the charge transfer against experimental measurements and supercell density-functional theory calculations. We then use InterMatch to predict promising interface candidates for doping transition metal dichalcogenide MoSe 2 . Finally, we explain experimental observation of factor of 10 variation in the supercell periodicity within a few microns in graphene/α-RuCl 3 by exploring low energy superlattice structures as a function of twist angle using InterMatch. We anticipate our open-source InterMatch algorithm accelerating and guiding ever-growing interfacial design efforts. Moreover, the interface database resulting from the InterMatch searches presented in this paper can be readily accessed online.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Test Telemetry And Command System (TTACS)

The Jet Propulsion Laboratory has developed a multimission Test Telemetry and Command System (TTACS) which provides a multimission telemetry and command data system in a spacecraft test environment. TTACS reuses, in the spacecraft test environment, components of the same data system used for flight operations; no new software is developed for the spacecraft test environment. Additionally, the TTACS is transportable to any spacecraft test site, including the launch site. The TTACS is currently operational in the Galileo spacecraft testbed; it is also being provided to support the Cassini and Mars Surveyor Program projects. Minimal personnel data system training is required in the transition from pre-launch spacecraft test to post-launch flight operations since test personnel are already familiar with the data system's operation. Additionally, data system components, e.g. data display, can be reused to support spacecraft software development; and the same data system components will again be reused during the spacecraft integration and system test phases. TTACS usage also results in early availability of spacecraft data to data system development and, as a result, early data system development feedback to spacecraft system developers. The TTACS consists of a multimission spacecraft support equipment interface and components of the multimission telemetry and command software adapted for a specific project. The TTACS interfaces to the spacecraft, e.g., Command Data System (CDS), support equipment. The TTACS telemetry interface to the CDS support equipment performs serial (RS-422)-to-ethernet conversion at rates between 1 bps and 1 mbps, telemetry data blocking and header generation, guaranteed data transmission to the telemetry data system, and graphical downlink routing summary and control. The TTACS command interface to the CDS support equipment is nominally a command file transferred in non-real-time via ethernet. The CDS support equipment is responsible for metering the commands to the CDS; additionally for Galileo, TTACS includes a real-time-interface to the CDS support equipment. The TTACS provides the basic functionality of the multimission telemetry and command data system used during flight operations. TTACS telemetry capabilities include frame synchronization, Reed-Solomon decoding, packet extraction and channelization, and data storage/query. Multimission data display capabilities are also available. TTACS command capabilities include command generation verification, and storage.

Fogel, Alvin J.↗

CHP-PRA: Sensorimotor Countermeasures Proof of Concept

The capabilities included in Crew Health and Performance (CHP) systems are designed to keep the crew healthy, happy, and productive. In doing so, the CHP system allows reductions in human related risks to be realized. All human missions, though particularly future Artemis and Mars missions, have constraints on the mass and volume allocated to the CHP system. Thus, trades must be made on how to best buy down risk while still meeting other requirements. Understanding how different CHP capabilities influence medical, performance, and long-term health risks is key to making informed choices among these trades. To address this, an integrated CHP Probabilistic Risk Assessment (PRA) model is being developed. Much like how IMPACT is designed to allow medical resource trades informed by medical risks, CHP PRA will enable analogous trades in human system risks across all CHP functions and capabilities. There are 29 Human System Risk Board (HSRB) risk areas to consider for model implementation. This effort focused solely on the implementation of countermeasures associated with sensorimotor risk. The framework and lessons learned from this proof of concept will benefit the implementation of other risks and countermeasures. Astronauts experience sensorimotor changes when entering or exiting a microgravity environment. While most sensorimotor issues are resolved within a few days, they pose a serious risk to crew health and performance during the adaptation period. This adaptation period aligns with gravity transitions and key mission phases where the crew members may be required to complete challenging tasks ideally with an undisturbed sensorimotor system. Countermeasures such as training or pharmaceuticals can be used to mitigate risk. This effort began by identifying physiological changes to the sensorimotor system that could lead to functional performance decrements or medical conditions and potential countermeasures, so that the overall effect of sensorimotor disturbance on human risk could be captured. We then selected example countermeasures, mapped relationships between countermeasures and outcomes, and used results from existing sensorimotor investigations to define the relationship between a sensorimotor countermeasure and subsequent performance of a sensorimotor-affected task. Specifically, using shuttle landing performance data, we compared the use or absence of inflight training capabilities to yield a relative performance change that can be applied to the prediction of the risk associated with manual control performance in future missions, as depicted in the figure. This sensorimotor proof of concept demonstrates how HRP research information can be transformed into quantifiable relationships to describe changes in HSRB medical and performance risks.

Caroline R Austin↗

Soot formation and precursor chemistry in Counterflow flames of aviation fuel surrogates

To meet market demands, the aviation sector is interested in utilizing drop-in Synthetic Aviation Turbine Fuels (SATF), either as neat fuels or in blends with conventional Jet A. SATF currently approved in standard specifications may have lower aromatic content with significant fractions of normal, branched, and cyclo-alkanes. Fundamental studies on soot formation from aviation fuels (Jet A, SATF) and their surrogate components are essential to understand how fuel composition influences soot and soot precursor formation. Here, this study reports new measurements of polycyclic aromatic hydrocarbons (PAH) and soot in counterflow diffusion flames (CDFs) of aviation fuel surrogates. Both intrusive and non-intrusive diagnostics are employed to determine the profiles of temperature, gas phase species, PAHs (up to C16), and soot volume fraction (SVF) in CDFs of iso-octane and surrogate mixtures. These measurements shed light on the transition of soot precursors to primary soot particles. In addition to serving as a common surrogate component in Jet A surrogate mixtures, iso-octane is a template species for larger, less volatile branched alkanes found in SATF mixtures. The newly developed Lawrence Livermore National Laboratory (LLNL) PAH and soot model successfully captures temperature, precursor species, and SVF profiles for the mixtures and conditions discussed in this work. Finally, a high-fidelity surrogate for Jet A is proposed that matches targeted physical and chemical properties well, while leveraging the wide range of candidate fuel molecules available in the LLNL detailed chemical model. The proposed surrogate formulation is validated against newly acquired measurements of the surrogate and literature measurements of Jet A. These new experiments and simulations provide critical insights into the PAH and soot formation from aviation fuels. Reaction pathways which require further investigation are highlighted, such that future work may bridge the remaining quantitative gaps in predicting soot formation from aviation fuel surrogates and surrogate components.

Aviation fuels↗

Enhanced polymorph metastability drives glycine nucleation in aqueous salt solutions

Crystal nucleation from aqueous solutions influences countless geological, biochemical, astrophysical, environmental, and materials science–related phenomena, including ice formation, the manufacturing of active pharmaceutical ingredients, development of diseases such as Alzheimer’s and the origin of life itself. Understanding and controlling nucleation is essential for designing materials with specific properties, developing strategies to inhibit or promote crystallization in various contexts and preventing pathological aggregation in neurodegenerative diseases. Similar to the protein structure prediction problem—where a single amino acid sequence can in theory adopt one most stable conformation but in practice may sample multiple competing conformations—crystal nucleation faces a parallel challenge: the same chemical species can form diverse polymorphs under different environmental conditions (e.g., temperature, pressure, solvent). Each polymorph presents its own set of physical and chemical properties, highlighting the importance of understanding and controlling polymorph selection in fields ranging from pharmaceuticals to materials design. Despite advances in experimental and computational methods for studying phase transitions and polymorph stability, nucleation remains challenging due to its nanoscale nature. Furthermore, in practical settings, salts and impurities can further influence crystal nucleation in diverse contexts, from scaling in pipelines and desalination plants to the durability of concrete and the efficiency of battery materials. This can lead to the formation of polymorphs that may differ from the most stable phase in pure solutions. Or, even though the final structure might appear same irrespective of whether the environment contained impurities or not, the mechanism through which it was formed might be completely different and not intuitive.

Wang, Ruiyu [University of Maryland, College Park,↗

Enhancement of charge-neutral fermionic excitations near the spin-flop transition in the magnetic Kondo material YbIr 3 Si 7

The new Kondo material YbIr 3 Si 7 , similar to other Kondo insulators, has been reported to exhibit charge-neutral fermionic excitations through measurements of specific heat and thermal conductivity at low temperatures. We performed 29 Si-NMR on YbIr 3 Si 7 to investigate the magnetic response of charge-neutral fermions from a microscopic perspective. In low magnetic fields parallel to the c axis, a single NMR peak in the paramagnetic state splits into three peaks below TN. In contrast, only a slight shift of the single NMR peak was observed in high magnetic fields. This spectral change as a function of the c-axis magnetic field is interpreted as a spin-flop transition, at which the magnetic moments oriented along the c axis antiferromagnetic (AFM-I) phase are rotated to the ab plane with a ferromagnetic component along the c-axis (AFM-II phase). In the vicinity of the spin-flop magnetic field H M , the nuclear spin-lattice relaxation rate 1/T 1 was found to be proportional to temperature at low temperatures, indicating the existence of charge-neutral fermions. Furthermore, a peak of 1/T 1 versus the c-axis magnetic field suggests that the charge-neutral fermions in YbIr 3 Si 7 are closely related to its magnetic properties. Our findings shed light on the origin of charge-neutral fermions in insulators.

36 MATERIALS SCIENCE↗

Cleavable magnetic materials from van der Waals layered transition metal halides and chalcogenides

The study of exfoliated 2D magnetic materials is a vibrant and rapidly progressing field and is impacting many areas of condensed matter research including fundamental magnetism, spintronics and optoelectronics, and topological spin and electronic systems. The availability of promising candidate materials has enabled much of the progress in this field. Here, I present my perspective on the development of cleavable magnetic materials with a focus on transition metal halides and chalcogenides and an emphasis on crystal structure and magnetic order. To give proper context for these discussions, brief and incomplete surveys of recent work are included, focusing on specific aspects that I find most useful for guiding work on emerging materials and motivating expansion into other compounds and material families. Several instances of structural changes that can differentiate behaviors of bulk and ultrathin specimens are noted. Probing and understanding potential structural differences present a challenge but also an opportunity for material and device development, if they can be predicted and controlled. It is clear that careful investigations of structure, layer stacking, and defects in materials, how they may relate to the crystal chemistry, and how they may be different in crystals and mono- or few-layer specimens provide invaluable context for understanding the behavior of van der Waals layered magnetic materials.

36 MATERIALS SCIENCE↗

Long-Range Allosteric Communication Modulated by Active Site Mn(II) Coordination Drives Catalysis in Xanthobacter autotrophicus Acetone Carboxylase

Acetone carboxylase (AC) from Xanthobacter autotrophicus is a 360 KDa α2β2γ2 heterohexamer that catalyzes the ATP-dependent formation of phosphorylated acetone and bicarbonate intermediates that react at Mn(II) metal active sites to form acetoacetate. Structural models of X. autotrophicus AC (XaAC) with and without nucleotides reveal that the binding and phosphorylation of the two substrates occurs ~40 Å from the Mn(II) active sites where acetoacetate is formed. Based on the crystal structures, a significant conformational change was proposed to open and close a tunnel that facilitates the passage of reaction intermediates between the sites for nucleotide binding and phosphorylation of substrates and Mn(II) sites of acetoacetate formation. We have employed electron paramagnetic resonance (EPR), kinetic assays, and hydrogen/deuterium exchange mass spectrometry (HDX-MS) of poised ligand-bound states and site-specific amino acid variants to complete an in-depth analysis of Mn(II) coordination and allosteric communication throughout the catalytic cycle. In contrast with the established paradigms for carboxylation, our analyses of XaAC suggested a carboxylate shift that couples both local and long-range structural transitions. Shifts in the coordination mode of a single carboxylic acid residue (αE89) mediate both catalysis proximal to a Mn(II) center and communication with an ATP active site in a separate subunit of a 180 kDa α2β2γ2 complex at a distance of 40 Å. This work demonstrates the power of combining structural models from X-ray crystallography with solution-phase spectroscopy and biophysical techniques to elucidate functional aspects of a multi-subunit enzyme.

Biochemistry & Molecular Biology↗

Ventilatory inhomogeneity determined from multiple-breath washouts during sustained microgravity on Spacelab SLS-1

We used multiple-breath N2 washouts (MBNW) to study the homogeneity of ventilation in four normal humans (mean age 42.5 yr) before, during, and after 9 days of exposure to microgravity on Spacelab Life Sciences-1. Subjects performed 20-breath MBNW at tidal volumes of approximately 700 ml and 12-breath MBNW at tidal volumes of approximately 1,250 ml. Six indexes of ventilatory inhomogeneity were derived from data from (1) distribution of specific ventilation (SV) from mixed-expired and (2) end-tidal N2, (3) change of slope of N2 washout (semilog plot) with time, (4) change of slope of normalized phase III of successive breaths, (5) anatomic lead dead space, and (6) Bohr dead space. Significant ventilatory inhomogeneity was seen in the standing position at normal gravity (1 G). When we compared standing 1 G with microgravity, the distributions of SV became slightly narrower, but the difference was not significant. Also, there were no significant changes in the change of slope of the N2 washout, change of normalized phase III slopes, or the anatomic and Bohr dead spaces. By contrast, transition from the standing to supine position in 1 G resulted in significantly broader distributions of SV and significantly greater changes in the changes in slope of the N2 washouts, indicating more ventilatory inhomogeneity in that posture. Thus these techniques can detect relatively small changes in ventilatory inhomogeneity. We conclude that the primary determinants of ventilatory inhomogeneity during tidal breathing in the upright posture are not gravitational in origin.

Prisk, G. Kim↗

Reduction of Effective Acceleration to Microgravity Levels

Acceleration due to earth's gravity causes buoyancy driven convection and sedimentation in solutions. In addition. pressure gradients occur as a function of the height within a liquid column. Hence gravity effects both equilbria conditions and phase transitions as a result of hydrostatic pressure gradients. The affect of gravity on the rate of heat and man transfer in solutal processes can be particularly important in polymer processing due to the high sensitivity of polymeric materials to processing conditions. The term microgravity has been coined to describe an environment in which the affects of gravitational acceleration am greatly reduced. It may seem odd to talk in term of reducing the effects of gravitational acceleration since gravitational attraction is a basic property of matter. However, die presence of gravity on in situ processing or measurements can be negated by achieving conditions in which the laboratory, or more specifically the container of the experimental materials, a subjected to the same acceleration as the materials themselves. With regard to the laboratory reference frame, there is virtually no force on the experimental solutions. This is difficult to achieve but can be done. A short review of Newtonian physics provides an explanation on both how processes we affected by gravity and how microgravity conditions are achieved. The fact that fluids deform when subject to a force bid solids do not indicates that solids have a structure able to exert an opposing force that negates an externally applied force. Liquids deform when a force is applied, indicating that a liquid structure cannot completely negate an applied force. Just how easily a liquid resists deformation is related to its viscosity. Spaceflight provides an environment in which the laboratory reference frame i.e. the spacecraft and all the equipment therein an experiencing virtually identical forces. There is no solid foundation underneath such a laboratory, so the laboratory accelerates according to the force of gravity as do the experimental fluids within the lab. Hence, the magnitude of the form excited by the laboratory on the experimental solutions within are greatly reduced. When compared with a laboratory on the ground and averaged over time, the fluids in a spaceflight laboratory experience approximately a 10 (sup -6)decrease in acceleration relative to their laboratory reference frame hence the term microgravity.

Downey, James P.↗

Detonation to Deflagration-Mode Transitions in Pulsed Plasma Accelerators

PULSED plasma accelerators typically operate by storing energy in a capacitor bank and then discharging this energy through a gas. The current in such discharges will ionize the gas and produce a strong magnetic field, which interacts with the flowing current to accelerate the plasma through the Lorentz body force. For the present work, two plasma accelerator types employing this general scheme are of interest: the gas-fed pulsed plasma thruster (PPT) 1 and the quasi-steady magnetoplasmadynamic (MPD) accelerator. 2 The gas-fed pulsed plasma accelerator is generally understood as a completely transient device discharging in ∼1-10 μs. When the capacitor bank is discharged through the gas, a current sheet forms at the breech of the thruster and propagates forward under a j × B body force, entraining and accelerating propellant it encounters. This process is sometimes referred to in literature as 'snowplowing' the propellant or accelerating the gas in a detonation-mode because the current sheet representation approximates that of a strong detonation shockwave propagating through the gas. For these devices, acceleration of the initial current sheet ceases when either the current sheet reaches the end of the device and is ejected or when the current in the circuit reverses, striking a new 'crowbar' discharge at the breech and depriving the initial sheet of additional acceleration. In general, PPTs typically claim thrust efficiencies (ratio of jet kinetic energy to input electrical energy) registering in the teens or lower. 3 In the quasi-steady MPD accelerator, the pulse is lengthened to ∼1 ms or longer and maintained at an approximately constant level during discharge through the use of a pulse-forming network (PFN) of capacitors. After an initial transient discharge, which is typically short relative to the overall discharge period, the plasma assumes a relatively steady-state configuration, known as 'quasi-steady' MPD operation. 2 In this state, ionized gas flows through a stationary current channel in a manner that is sometimes referred to as deflagration-mode operation owing to the similarities to deflagration waves in gases. The plasma experiences electromagnetic acceleration as the plasma flows through the current channel towards the exit of the device. Quasi-steady MPD thrusters claim efficiencies up to 50% for certain propellants.4 There has been significant and sustained research over several decades on both gas-fed PPTs and quasi-steady MPD thrusters, however there have been pulsed thrusters that do not appear to exactly fit either classification, instead possessing a mixture of operational qualities characteristic of both thruster variants. The Coaxial High ENerGy (CHENG) thruster by Cheng, et al.5 operated on the short 10 μs timescales characteristic of PPTs, but claimed the high thrust densities, high efficiencies, and low electrode erosion rates that are more consistent with the MPD/deflagration mode of plasma acceleration. Gas-fed PPT research by Ziemer, et al. 3, 6 identified two separate regimes of performance in those thrusters. The regime at higher mass bits (termed Mode I in that work) possessed relatively constant thrust efficiency as a function of mass bit, while the second regime at very low mass bits (termed Mode II) exhibited an increase in efficiency with decreasing mass bit. Work by Poehlmann et al.7 and by Sitaraman and Raja8 sought to understand the performance of the CHENG thruster and the Mode I/Mode II performance in PPTs by modeling the acceleration using the Hugoniot Relation, with the detonation and deflagration modes of plasma acceleration representing two distinct sets of solutions to the relevant conservation laws. In these works, it was proposed that the values of the various controllable parameters determined whether the accelerator would operate in detonation or deflagration mode. Our hypothesized view of the acceleration process in the CHENG thruster and in PPTs experiencing a transition from Mode I to Mode II is inspired by observations of the transition from the PPT mode of operation to the quasi-steady MPD mode. Specifically, the quasi-steady MPD was discovered by driving a PPT to extended pulse lengths. Above a certain pulse length threshold the transient plasma current sheet transitions into a stable plasma acceleration mode that 'replicates in every observable detail steady flow self-field magnetoplasmadynamic acceleration.' 9 In the present work, instead of treating the accelerator as if it were only operating in a single mode during a pulse, we consider the initial stage of the discharge in all cases as a current sheet forming at the breach of the accelerator and moving towards the exit as a detonation wave. If the current sheet reaches the exit of the accelerator before the discharge is completed, the view of the acceleration mode transitions to the deflagration mode-type found in quasi-steady MPD thrusters. In previous work10 we presented a modeling framework that first captured the time-evolution of the current sheet (detonation) mode of the thruster and then transitioned into the quasi-steady MPD (deflagration) mode of plasma acceleration. In the present work, variations of the controllable parameters - specifically the pulsed circuit properties, the amount of mass injected into the thruster, and the relative timing between the initial gas injection and the initiation of the plasma current sheet - will be used to explore the thruster performance. A range of parameters are explored to demonstrate that standard gas-fed pulsed plasma accelerators, the CHENG thruster, and the quasi-steady MPD accelerator are variations of the same device, with the overall acceleration of the plasma depending upon the behavior of the plasma discharge during initial transient phase and the relative lengths of the detonation and deflagration modes of operation.

Polzin, Kurt A.↗

Electrolyte Vapor Induced Passivation and Transition Metal Redox on Electrode Active Materials

The gaseous environment that battery electrodes are exposed to is critical to their electrochemical performance, and yet, the impact of vapor-phase components in the glovebox is relatively unexplored. In this study, we examine how the surface of Li 4 Ti 5 O 12 and LiFePO 4 composite electrodes evolve upon exposure to 1 M LiPF 6 in ethylene carbonate:dimethyl carbonate electrolyte vapors in an argon-filled glovebox. Spatially resolved X-ray photoemission electron microscopy and X-ray photoelectron spectroscopy reveal that even brief (15 minutes) contact with electrolyte vapor initiates the formation of a LiF film and changes the oxidation state of transition metals at the particle surface. Notably, these modifications occur selectively on active material particles and not on binder or conductive carbon, underscoring the specificity of vapor-induced reactions. Prolonged exposure to electrolyte vapor over the course of 1 week yields thicker, more chemically complex interphases containing both LiF and lithium oxyfluorophosphate species (Li x PO y F z ). Subsequent electrochemical testing shows that vapor-induced passivation layers influence first cycle capacities, lithium (de)insertion overpotentials, and charge-transfer resistance values. In conclusion, these results indicate that vapor–electrode interactions may be a source of variability in electrochemical behavior over time and suggest that other, more reactive electrode materials may also be susceptible to interactions with electrolyte vapor.

36 MATERIALS SCIENCE↗

Lattice Oxygen Redox Reversibility Modulation in Enhancing the Cycling Stability of Li-Rich Cathode Materials

The practical application of lithium-rich layered oxides is prohibited by the drawbacks such as severe capacity and voltage degradation resulting from unstable oxygen redox environment and the accompanied irreversible oxygen release. In this report a facile and effective strategy is proposed to regulate the oxygen redox chemistry via foreign Fe doping and its induced intrinsic transition metal (TM) doping as well as the in situ constructed spinel surface layer. The Fe doping, together with the induced intrinsic TM dual doping, can stabilize the lattice oxygen in the bulk due to the formed stronger Fe—O bond, and restrain the irreversible TM migration and then the undesirable phase transformation. More importantly, thermodynamical energy barrier of oxygen activation is dramatically decreased by the O 2p–Fe 3d charge-transfer, allowing stable oxygen redox activity. And the pre-constructed spinel layer can effectively stabilize the surface lattice oxygen and suppress harmful interfacial side-reactions. Such a simple optimizing method make the modified cathode exhibit a high specific capacity of 298 mAh g -1 at 0.2 C, outstanding cycling stability with a superior capacity and voltage retentions of 92.5% and 90.8%, respectively, after 400 cycles at 1 C. This study provides a new direction for developing advanced Li-ion batteries.

25 ENERGY STORAGE↗

Carbene Functionalization of Monolayer Tungsten Disulfide for Enhanced Quantum Emission

Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising materials for an array of applications, ranging from conventional field-effect transistors, photodetectors, and light-emitting diodes to their more recent use in quantum photonic technologies. Chemical functionalization of 2D TMDs with organic ligands and adlayers provides an additional means for customizing their electronic and optical properties. While many pathways have been reported for the chemical functionalization of 2D TMDs, their frequent reliance on solution-based methods results in limited control over adlayer thickness and coverage, thus hindering utility in high-performance applications. Here, in this study, we describe the vapor-phase functionalization of a 2D TMD with carbene ligands, specifically tungsten disulfide (WS 2 ) with N-heterocyclic carbenes (NHCs), resulting in molecularly smooth, thin, and uniform adlayers. Reacting NHCs with monolayer WS 2 reduces the broad photoluminescence background observed at cryogenic temperatures by 58%, which facilitates the detection of single-photon emitters from strained monolayer WS 2 , as indicated by second order correlation values ( g (2) ) as low as 0.17 ± 0.07. Chemical characterization coupled with density functional theory calculations suggests that the NHC adlayer has a dual defect-passivation and doping effect on monolayer WS 2 that results in enhanced single-photon emission. Overall, this study establishes vapor-phase carbene functionalization as a homogeneous surface modification scheme for tailoring the quantum emission properties of semiconducting 2D TMDs.

N-heterocyclic carbenes↗

Non-magnetic ion site disorder effects on the quantum magnetism of a spin-1/2 equilateral triangular lattice antiferromagnet

Here, with the motivation to study how non-magnetic ion site disorder affects the quantum magnetism of Ba 3 CoSb 2 O 9 , a spin-1/2 equilateral triangular lattice antiferromagnet, we performed DC and AC susceptibility, specific heat, elastic and inelastic neutron scattering measurements on single crystalline samples of Ba 2.87 Sr 0.13 CoSb 2 O 9 with Sr doping on non-magnetic Ba 2+ ion sites. The results show that Ba 2.87 Sr 0.13 CoSb 2 O 9 exhibits (i) a two-step magnetic transition at 2.7 K and 3.3 K, respectively; (ii) a possible canted 120 degree spin structure at zero field with reduced ordered moment as 1.24 μ B /Co; (iii) a series of spin state transitions for both H∥ab-plane and H∥c-axis. For H∥ab-plane, the magnetization plateau feature related to the up–up–down phase is significantly suppressed; (iv) an inelastic neutron scattering spectrum with only one gapped mode at zero field, which splits to one gapless and one gapped mode at 9 T. All these features are distinctly different from those observed for the parent compound Ba 3 CoSb 2 O 9 , which demonstrates that the non-magnetic ion site disorder (the Sr doping) plays a complex role on the magnetic properties beyond the conventionally expected randomization of the exchange interactions. We propose the additional effects including the enhancement of quantum spin fluctuations and introduction of a possible spatial anisotropy through the local structural distortions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Time-Temperature-Transformation (TTT) Diagram for a Sludge Batch 9 Glass Composition Based on Coupled-Operation with the Salt Waste Processing Facility

The amorphous structure of a glass waste form has the potential to rearrange into crystalline phases at temperatures between the liquidus temperature and the glass transition temperature (Tg). Certain phases that can form will be detrimental to the durability of the glass and it is important to know the conditions that promote devitrification. The canister-centerline-cooling (CCC) profile is used to replicate the area within the center of the Defense Waste Processing Facility (DWPF) canister with the slowest cooling during the initial cool down after pouring, which has the greatest potential for crystallization. Other time-temperature conditions that cause significant changes in either phase structure or phase composition are identified by a time-temperature-transformation (TTT) study. The phase stability of a waste form must be determined as a part of the Waste Acceptance Product Specifications (WAPS) if it is to eventually be stored in a geologic repository. This requires the creation of a TTT diagram and analysis of the Tg, as defined by the Department of Energy (DOE). The previous TTT study for a DWPF glass waste form was completed in 2010 prior to coupled operation with the Salt Waste Processing Facility (SWPF). SWPF transfers two high activity waste streams to DWPF for vitrification: a cesium-containing strip effluent and a stream containing monosodium titanate/sludge solids. These SWPF streams were first transferred to DWPF for vitrification during Sludge Batch 9 (SB9) in 2021. The impact of these SWPF streams on crystallization behavior was not determined in previous studies and the need for data to satisfy WAPS Specification 1.4 for SB9 was identified.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Global Analysis of Nonlinear Second-Mode Development in a Mach-6 Boundary Layer From High-Speed Schlieren Data

The second-mode instability on a 7◦ half-angle sharp cone at Mach 6 is analyzed using high-speed calibrated schlieren imagery at a frame rate near the expected fundamental frequency. Experiments were conducted in the NASA Langley 20-Inch Mach 6 facility at unit Reynolds number between 6.56×106 and 9.71×106 m−1. Time-resolved pixel intensity signals throughout the boundary layer are reconstructed using spatially available data in the schlieren images to recover an effective sampling rate of over 10 MHz; these are then converted to quantitative density gradients using a thin-lens-based calibration technique. A global analysis is performed on the schlieren data to investigate the nonlinear growth of the second-mode fundamental and harmonic content. Point-wise measures of the auto-bicoherence are used to identify specific triadic interactions and the locations of their highest levels of quadratic phase coupling. Significant resonance interactions between the second-mode fundamental and harmonic instabilities were found along with interactions between these and the mean flow. Bispectral mode decomposition is employed to educe the flow structures associated with these interactions. A similar analysis is performed for the power spectrum, with power spectral densities computed for each pixel’s time-series and spectral proper orthogonal decomposition employed to derive the modal structure and energy of the flow at specific frequencies. Comparisons between the bispectral quantities and second-mode power show that nonlinear interactions, particularly resonance interactions, are closely correlated with space-time modulation of disturbances during the nonlinear stage of transition.

boundary layer transition↗

Evaluation of Hybrid Perovskite Prototypes After 10-Month Space Flight on the International Space Station

Metal halide perovskites (MHPs) have emerged as a prominent new photovoltaic material combining a very competitive power conversion efficiency that rivals crystalline silicon with the added benefits of tunable properties for multijunction devices fabricated from solution which can yield high specific power. Perovskites have also demonstrated some of the lowest temperature coefficients and highest defect tolerance, which make them excellent candidates for aerospace applications. However, MHPs must demonstrate durability in space which presents different challenges than terrestrial operating environments. To decisively test the viability of perovskites being used in space, a perovskite thin film is positioned in low earth orbit for 10 months on the International Space Station, which was the first long-duration study of an MHP in space. Postflight high-resolution ultrafast spectroscopic characterization and comparison with control samples reveal that the flight sample exhibits superior photo-stability, no irreversible radiation damage, and a suppressed structural phase transition temperature by nearly 65 K, broadening the photovoltaic operational range. Further, significant photo-annealing of surface defects is shown following prolonged light-soaking postflight. Here these results emphasize that methylammonium lead iodide can be packaged adequately for space missions, affirming that space stressors can be managed as theorized.

14 SOLAR ENERGY↗